From 16d55a7a2b7ab5450f42b500e7b5dbe667eb1ca7 Mon Sep 17 00:00:00 2001
From: Adam Fekete <adam.fekete@kcl.ac.uk>
Date: Fri, 29 Jul 2016 15:36:38 +0100
Subject: [PATCH] rerun example for generating main log file
---
test/examples/methane/.gitkeep | 0
.../examples/methane/64xmethane-nvt.lammpstrj | 64640 ++++++++--------
test/examples/methane/64xmethane-nvt.restart | Bin 0 -> 60982 bytes
test/examples/methane/64xmethane-nvt.v | Bin 0 -> 60982 bytes
.../input.methane_nvt_thermo_style_one | 4 +-
.../log.64xmethane-nvt-thermo_style_custom | 247 +-
.../log.64xmethane-nvt-thermo_style_multi | 1053 +-
.../log.64xmethane-nvt-thermo_style_one | 249 +-
...mainlog.64xmethane-nvt-thermo_style_custom | 64 +
.../mainlog.64xmethane-nvt-thermo_style_multi | 64 +
.../mainlog.64xmethane-nvt-thermo_style_one | 64 +
11 files changed, 33305 insertions(+), 33080 deletions(-)
mode change 100644 => 100755 test/examples/methane/.gitkeep
create mode 100644 test/examples/methane/64xmethane-nvt.restart
create mode 100644 test/examples/methane/64xmethane-nvt.v
create mode 100644 test/examples/methane/mainlog.64xmethane-nvt-thermo_style_custom
create mode 100644 test/examples/methane/mainlog.64xmethane-nvt-thermo_style_multi
create mode 100644 test/examples/methane/mainlog.64xmethane-nvt-thermo_style_one
diff --git a/test/examples/methane/.gitkeep b/test/examples/methane/.gitkeep
old mode 100644
new mode 100755
diff --git a/test/examples/methane/64xmethane-nvt.lammpstrj b/test/examples/methane/64xmethane-nvt.lammpstrj
index 4107388..6fe2bc2 100644
--- a/test/examples/methane/64xmethane-nvt.lammpstrj
+++ b/test/examples/methane/64xmethane-nvt.lammpstrj
@@ -7,326 +7,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
ITEM: ATOMS id type x y z ix iy iz
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-2 2 -4.46626 -6.64057 -5.50381 0 0 0
-5 2 -5.97987 -5.79897 -5.43493 0 0 0
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ITEM: TIMESTEP
400
ITEM: NUMBER OF ATOMS
@@ -336,326 +336,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
800
ITEM: NUMBER OF ATOMS
@@ -665,326 +665,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
1200
ITEM: NUMBER OF ATOMS
@@ -994,326 +994,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
1600
ITEM: NUMBER OF ATOMS
@@ -1323,326 +1323,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
2000
ITEM: NUMBER OF ATOMS
@@ -1652,326 +1652,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
2400
ITEM: NUMBER OF ATOMS
@@ -1981,326 +1981,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
2800
ITEM: NUMBER OF ATOMS
@@ -2310,326 +2310,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
3200
ITEM: NUMBER OF ATOMS
@@ -2639,326 +2639,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
3600
ITEM: NUMBER OF ATOMS
@@ -2968,326 +2968,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
4000
ITEM: NUMBER OF ATOMS
@@ -3297,326 +3297,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
4400
ITEM: NUMBER OF ATOMS
@@ -3626,326 +3626,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
4800
ITEM: NUMBER OF ATOMS
@@ -3955,326 +3955,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
5200
ITEM: NUMBER OF ATOMS
@@ -4284,326 +4284,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
5600
ITEM: NUMBER OF ATOMS
@@ -4613,326 +4613,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
6000
ITEM: NUMBER OF ATOMS
@@ -4942,326 +4942,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
6400
ITEM: NUMBER OF ATOMS
@@ -5271,326 +5271,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
6800
ITEM: NUMBER OF ATOMS
@@ -5600,326 +5600,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
7200
ITEM: NUMBER OF ATOMS
@@ -5929,326 +5929,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
7600
ITEM: NUMBER OF ATOMS
@@ -6258,326 +6258,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
8000
ITEM: NUMBER OF ATOMS
@@ -6587,326 +6587,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
8400
ITEM: NUMBER OF ATOMS
@@ -6916,326 +6916,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
8800
ITEM: NUMBER OF ATOMS
@@ -7245,326 +7245,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
9200
ITEM: NUMBER OF ATOMS
@@ -7574,326 +7574,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
9600
ITEM: NUMBER OF ATOMS
@@ -7903,326 +7903,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
10000
ITEM: NUMBER OF ATOMS
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-7.2013 7.1735
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ITEM: TIMESTEP
10400
ITEM: NUMBER OF ATOMS
@@ -8561,326 +8561,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
10800
ITEM: NUMBER OF ATOMS
@@ -8890,326 +8890,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
11200
ITEM: NUMBER OF ATOMS
@@ -9219,326 +9219,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
11600
ITEM: NUMBER OF ATOMS
@@ -9548,326 +9548,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
12000
ITEM: NUMBER OF ATOMS
@@ -9877,326 +9877,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
12400
ITEM: NUMBER OF ATOMS
@@ -10206,326 +10206,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
12800
ITEM: NUMBER OF ATOMS
@@ -10535,326 +10535,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
13200
ITEM: NUMBER OF ATOMS
@@ -10864,326 +10864,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
13600
ITEM: NUMBER OF ATOMS
@@ -11193,326 +11193,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
14000
ITEM: NUMBER OF ATOMS
@@ -11522,326 +11522,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
14400
ITEM: NUMBER OF ATOMS
@@ -11851,326 +11851,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
14800
ITEM: NUMBER OF ATOMS
@@ -12180,326 +12180,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
15200
ITEM: NUMBER OF ATOMS
@@ -12509,326 +12509,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
15600
ITEM: NUMBER OF ATOMS
@@ -12838,326 +12838,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
16000
ITEM: NUMBER OF ATOMS
@@ -13167,326 +13167,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
16400
ITEM: NUMBER OF ATOMS
@@ -13496,326 +13496,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
ITEM: ATOMS id type x y z ix iy iz
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ITEM: TIMESTEP
16800
ITEM: NUMBER OF ATOMS
@@ -13825,326 +13825,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
17200
ITEM: NUMBER OF ATOMS
@@ -14154,326 +14154,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
17600
ITEM: NUMBER OF ATOMS
@@ -14483,326 +14483,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
18000
ITEM: NUMBER OF ATOMS
@@ -14812,326 +14812,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
18400
ITEM: NUMBER OF ATOMS
@@ -15141,326 +15141,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
18800
ITEM: NUMBER OF ATOMS
@@ -15470,326 +15470,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
19200
ITEM: NUMBER OF ATOMS
@@ -15799,326 +15799,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
19600
ITEM: NUMBER OF ATOMS
@@ -16128,326 +16128,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
20000
ITEM: NUMBER OF ATOMS
@@ -16457,326 +16457,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
20400
ITEM: NUMBER OF ATOMS
@@ -16786,326 +16786,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
20800
ITEM: NUMBER OF ATOMS
@@ -17115,326 +17115,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
21200
ITEM: NUMBER OF ATOMS
@@ -17444,326 +17444,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
21600
ITEM: NUMBER OF ATOMS
@@ -17773,326 +17773,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
22000
ITEM: NUMBER OF ATOMS
@@ -18102,326 +18102,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
22400
ITEM: NUMBER OF ATOMS
@@ -18431,326 +18431,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
22800
ITEM: NUMBER OF ATOMS
@@ -18760,326 +18760,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
23200
ITEM: NUMBER OF ATOMS
@@ -19089,326 +19089,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
23600
ITEM: NUMBER OF ATOMS
@@ -19418,326 +19418,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
24000
ITEM: NUMBER OF ATOMS
@@ -19747,326 +19747,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
24400
ITEM: NUMBER OF ATOMS
@@ -20076,326 +20076,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
24800
ITEM: NUMBER OF ATOMS
@@ -20405,326 +20405,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
25200
ITEM: NUMBER OF ATOMS
@@ -20734,326 +20734,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
25600
ITEM: NUMBER OF ATOMS
@@ -21063,326 +21063,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
26000
ITEM: NUMBER OF ATOMS
@@ -21392,326 +21392,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
26400
ITEM: NUMBER OF ATOMS
@@ -21721,326 +21721,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
26800
ITEM: NUMBER OF ATOMS
@@ -22050,326 +22050,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
27200
ITEM: NUMBER OF ATOMS
@@ -22379,326 +22379,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
27600
ITEM: NUMBER OF ATOMS
@@ -22708,326 +22708,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
28000
ITEM: NUMBER OF ATOMS
@@ -23037,326 +23037,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
28400
ITEM: NUMBER OF ATOMS
@@ -23366,326 +23366,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
28800
ITEM: NUMBER OF ATOMS
@@ -23695,326 +23695,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
29200
ITEM: NUMBER OF ATOMS
@@ -24024,326 +24024,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
29600
ITEM: NUMBER OF ATOMS
@@ -24353,326 +24353,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
30000
ITEM: NUMBER OF ATOMS
@@ -24682,326 +24682,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
30400
ITEM: NUMBER OF ATOMS
@@ -25011,326 +25011,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
30800
ITEM: NUMBER OF ATOMS
@@ -25340,326 +25340,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
31200
ITEM: NUMBER OF ATOMS
@@ -25669,326 +25669,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
31600
ITEM: NUMBER OF ATOMS
@@ -25998,326 +25998,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
32000
ITEM: NUMBER OF ATOMS
@@ -26327,326 +26327,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
32400
ITEM: NUMBER OF ATOMS
@@ -26656,326 +26656,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
32800
ITEM: NUMBER OF ATOMS
@@ -26985,326 +26985,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
33200
ITEM: NUMBER OF ATOMS
@@ -27314,326 +27314,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
33600
ITEM: NUMBER OF ATOMS
@@ -27643,326 +27643,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
34000
ITEM: NUMBER OF ATOMS
@@ -27972,326 +27972,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
34400
ITEM: NUMBER OF ATOMS
@@ -28301,326 +28301,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
34800
ITEM: NUMBER OF ATOMS
@@ -28630,326 +28630,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
ITEM: ATOMS id type x y z ix iy iz
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ITEM: TIMESTEP
35200
ITEM: NUMBER OF ATOMS
@@ -28959,326 +28959,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
35600
ITEM: NUMBER OF ATOMS
@@ -29288,326 +29288,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
36000
ITEM: NUMBER OF ATOMS
@@ -29617,326 +29617,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
36400
ITEM: NUMBER OF ATOMS
@@ -29946,326 +29946,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
36800
ITEM: NUMBER OF ATOMS
@@ -30275,326 +30275,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
37200
ITEM: NUMBER OF ATOMS
@@ -30604,326 +30604,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
37600
ITEM: NUMBER OF ATOMS
@@ -30933,326 +30933,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
38000
ITEM: NUMBER OF ATOMS
@@ -31262,326 +31262,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
38400
ITEM: NUMBER OF ATOMS
@@ -31591,326 +31591,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
38800
ITEM: NUMBER OF ATOMS
@@ -31920,326 +31920,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
39200
ITEM: NUMBER OF ATOMS
@@ -32249,326 +32249,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
39600
ITEM: NUMBER OF ATOMS
@@ -32578,326 +32578,326 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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ITEM: TIMESTEP
40000
ITEM: NUMBER OF ATOMS
@@ -32907,323 +32907,323 @@ ITEM: BOX BOUNDS pp pp pp
-8.1455 8.1829
-7.2013 7.1735
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diff --git a/test/examples/methane/64xmethane-nvt.restart b/test/examples/methane/64xmethane-nvt.restart
new file mode 100644
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diff --git a/test/examples/methane/64xmethane-nvt.v b/test/examples/methane/64xmethane-nvt.v
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diff --git a/test/examples/methane/input.methane_nvt_thermo_style_one b/test/examples/methane/input.methane_nvt_thermo_style_one
index cc28b4c..7dbbafc 100644
--- a/test/examples/methane/input.methane_nvt_thermo_style_one
+++ b/test/examples/methane/input.methane_nvt_thermo_style_one
@@ -40,13 +40,13 @@ dump 1 all custom 400 64xmethane-nvt.lammpstrj id type x y z ix iy iz
#dump_modify 1 unwrap no
# output log
-#log log.64xmethane-nvt-thermo_style_one
+log log.64xmethane-nvt-thermo_style_one
# 10.0ps
run 40000
# keep a restart of this, too.
-write_restart 64xmethane-nvt.restart
+write_restart 64xmethane-nvt.v
# this still has not been relaxed for pressure,
# but it should be pretty close.
diff --git a/test/examples/methane/log.64xmethane-nvt-thermo_style_custom b/test/examples/methane/log.64xmethane-nvt-thermo_style_custom
index e41099b..24fd722 100644
--- a/test/examples/methane/log.64xmethane-nvt-thermo_style_custom
+++ b/test/examples/methane/log.64xmethane-nvt-thermo_style_custom
@@ -4,130 +4,140 @@ run 40000
Neighbor list info ...
1 neighbor list requests
update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13.5
-Memory usage per processor = 8.69091 Mbytes
+ ghost atom cutoff = 13.5
+ binsize = 6.75 -> bins = 3 3 3
+Memory usage per processor = 8.51606 Mbytes
Step Temp PotEng KinEng Press Volume Density
- 0 99.699704 -89.822747 94.802296 -2841.6646 3899.6913 0.43720422
- 400 102.18008 -44.353126 97.16083 1848.4216 3899.6913 0.43720422
- 800 101.51832 -34.326634 96.531579 -3501.2843 3899.6913 0.43720422
- 1200 104.85855 -53.591447 99.707728 2415.9461 3899.6913 0.43720422
- 1600 96.998043 -0.66006397 92.233345 -2292.6491 3899.6913 0.43720422
- 2000 95.938372 -6.5134449 91.225727 1918.1434 3899.6913 0.43720422
- 2400 97.295782 -13.331207 92.516458 -2682.637 3899.6913 0.43720422
- 2800 92.047695 -39.981605 87.526165 1379.9204 3899.6913 0.43720422
- 3200 104.22842 -66.501436 99.108554 -1878.2391 3899.6913 0.43720422
- 3600 104.14393 -58.965158 99.028212 6.1760784 3899.6913 0.43720422
- 4000 97.00878 -48.08041 92.243554 -347.66766 3899.6913 0.43720422
- 4400 106.6057 -58.226067 101.36905 -276.41202 3899.6913 0.43720422
- 4800 99.914697 -84.333096 95.006728 -911.67942 3899.6913 0.43720422
- 5200 100.75587 -41.382726 95.806582 84.474243 3899.6913 0.43720422
- 5600 101.14823 -22.2367 96.179664 -877.28658 3899.6913 0.43720422
- 6000 93.955341 -44.134693 89.340105 128.78652 3899.6913 0.43720422
- 6400 92.628111 -75.104486 88.078071 -1224.4211 3899.6913 0.43720422
- 6800 99.997558 -47.372085 95.085518 -98.836739 3899.6913 0.43720422
- 7200 100.9698 -52.077606 96.010004 -1904.4399 3899.6913 0.43720422
- 7600 102.55287 -44.078106 97.515306 1079.5817 3899.6913 0.43720422
- 8000 93.677695 -18.848627 89.076097 -2345.9626 3899.6913 0.43720422
- 8400 94.859755 -58.47051 90.200093 1959.1458 3899.6913 0.43720422
- 8800 104.04226 -74.762899 98.931538 -3445.9056 3899.6913 0.43720422
- 9200 105.12357 -49.039036 99.959732 2728.6099 3899.6913 0.43720422
- 9600 103.85797 -67.71379 98.756305 -2217.6048 3899.6913 0.43720422
- 10000 102.55478 -37.546236 97.517126 1160.2464 3899.6913 0.43720422
- 10400 89.532572 -73.093818 85.134589 -1817.1604 3899.6913 0.43720422
- 10800 91.250686 -36.213651 86.768307 299.67453 3899.6913 0.43720422
- 11200 95.594096 -25.937584 90.898362 -1134.0614 3899.6913 0.43720422
- 11600 96.717639 -62.804705 91.966715 -326.87941 3899.6913 0.43720422
- 12000 104.68771 -72.948368 99.545279 -1024.214 3899.6913 0.43720422
- 12400 96.705023 -91.93908 91.954718 -1383.566 3899.6913 0.43720422
- 12800 97.054258 -109.64038 92.286798 -535.80475 3899.6913 0.43720422
- 13200 98.9447 -52.606252 94.084379 -2006.2046 3899.6913 0.43720422
- 13600 105.05882 -20.234751 99.898163 782.94479 3899.6913 0.43720422
- 14000 107.36993 -78.596468 102.09575 -1927.1424 3899.6913 0.43720422
- 14400 99.755223 -54.189223 94.855087 808.81671 3899.6913 0.43720422
- 14800 94.041944 -70.021355 89.422454 -1963.5381 3899.6913 0.43720422
- 15200 99.100319 -70.918255 94.232353 105.21605 3899.6913 0.43720422
- 15600 102.87938 -16.443248 97.825777 -1168.2347 3899.6913 0.43720422
- 16000 102.33545 -31.06089 97.308572 444.81666 3899.6913 0.43720422
- 16400 102.27673 -3.5736671 97.25273 -1662.956 3899.6913 0.43720422
- 16800 96.547798 -13.8164 91.805216 1123.4637 3899.6913 0.43720422
- 17200 103.49411 -57.901784 98.410316 -2646.5471 3899.6913 0.43720422
- 17600 100.13108 -21.284294 95.21248 1006.724 3899.6913 0.43720422
- 18000 108.38479 -55.630459 103.06076 -1354.5026 3899.6913 0.43720422
- 18400 113.0929 -15.073939 107.53759 -611.50934 3899.6913 0.43720422
- 18800 99.133015 -13.488475 94.263443 488.76731 3899.6913 0.43720422
- 19200 102.30238 -70.026171 97.27712 -2394.376 3899.6913 0.43720422
- 19600 96.790744 -62.038386 92.036228 1105.6819 3899.6913 0.43720422
- 20000 105.16683 -52.721659 100.00087 -1647.8289 3899.6913 0.43720422
- 20400 105.70698 -19.926224 100.51448 410.2422 3899.6913 0.43720422
- 20800 103.53984 -52.962407 98.453797 -977.97868 3899.6913 0.43720422
- 21200 101.43154 -35.041222 96.449066 -160.46637 3899.6913 0.43720422
- 21600 98.670006 -57.474199 93.823178 -326.73021 3899.6913 0.43720422
- 22000 97.953943 -30.312348 93.142289 -615.34146 3899.6913 0.43720422
- 22400 96.011555 -53.914655 91.295315 -193.22166 3899.6913 0.43720422
- 22800 102.39627 -70.929479 97.366404 -884.32994 3899.6913 0.43720422
- 23200 107.82018 -58.310762 102.52388 -1300.4477 3899.6913 0.43720422
- 23600 102.73695 -69.932904 97.690351 641.48035 3899.6913 0.43720422
- 24000 96.460847 -67.562244 91.722537 -1791.2607 3899.6913 0.43720422
- 24400 93.796128 -61.744989 89.188712 873.89034 3899.6913 0.43720422
- 24800 97.353953 -23.030472 92.571771 -1871.9361 3899.6913 0.43720422
- 25200 97.091705 -3.0955371 92.322405 1280.3854 3899.6913 0.43720422
- 25600 98.648844 -32.406075 93.803055 -1381.2537 3899.6913 0.43720422
- 26000 100.18179 -42.205042 95.260697 322.01702 3899.6913 0.43720422
- 26400 100.74179 -38.727721 95.793193 -862.08064 3899.6913 0.43720422
- 26800 90.111333 -76.364269 85.68492 -1640.9138 3899.6913 0.43720422
- 27200 93.312795 -14.435862 88.729122 1708.28 3899.6913 0.43720422
- 27600 102.23172 -42.249845 97.209935 -2880.6641 3899.6913 0.43720422
- 28000 104.37293 -65.260309 99.245961 2121.8475 3899.6913 0.43720422
- 28400 104.29906 -36.495584 99.175724 -3296.3716 3899.6913 0.43720422
- 28800 94.003175 -57.580857 89.385589 2161.5287 3899.6913 0.43720422
- 29200 94.690933 -47.458231 90.039563 -3090.7786 3899.6913 0.43720422
- 29600 100.45435 -40.849141 95.51987 1118.3437 3899.6913 0.43720422
- 30000 95.933737 -33.06947 91.221319 -2084.8456 3899.6913 0.43720422
- 30400 103.68687 -78.310292 98.593609 501.20335 3899.6913 0.43720422
- 30800 97.692654 -69.858501 92.893835 -1481.6139 3899.6913 0.43720422
- 31200 93.87282 -3.3878061 89.261637 770.99042 3899.6913 0.43720422
- 31600 99.300147 -66.68831 94.422366 -708.48547 3899.6913 0.43720422
- 32000 108.07854 -51.928793 102.76955 63.553384 3899.6913 0.43720422
- 32400 101.28547 -9.2301269 96.310164 -879.064 3899.6913 0.43720422
- 32800 101.25503 -77.004404 96.281219 -212.82716 3899.6913 0.43720422
- 33200 97.691616 -46.698725 92.892848 -1766.6266 3899.6913 0.43720422
- 33600 98.92508 -13.178514 94.065722 556.92298 3899.6913 0.43720422
- 34000 100.03798 -40.957651 95.123956 -1814.8718 3899.6913 0.43720422
- 34400 99.722709 -11.917666 94.82417 1165.8056 3899.6913 0.43720422
- 34800 103.63061 -32.987362 98.540111 -1107.3729 3899.6913 0.43720422
- 35200 101.8862 -34.492921 96.881385 -302.68667 3899.6913 0.43720422
- 35600 100.13402 -63.516759 95.215281 82.545283 3899.6913 0.43720422
- 36000 95.371028 -77.653394 90.686251 -2067.3795 3899.6913 0.43720422
- 36400 94.414731 7.3396958 89.776929 1175.4557 3899.6913 0.43720422
- 36800 98.210629 -10.242483 93.386367 -2768.3386 3899.6913 0.43720422
- 37200 104.41074 -8.231639 99.281915 2618.9021 3899.6913 0.43720422
- 37600 102.60834 -50.497971 97.568053 -3807.4432 3899.6913 0.43720422
- 38000 98.134676 -51.628077 93.314144 3065.6292 3899.6913 0.43720422
- 38400 94.150428 -42.606959 89.525609 -3758.2934 3899.6913 0.43720422
- 38800 98.217332 -66.058112 93.392741 2640.2861 3899.6913 0.43720422
- 39200 98.074978 -16.484175 93.257379 -3198.9899 3899.6913 0.43720422
- 39600 102.11461 -68.070886 97.098573 1515.9944 3899.6913 0.43720422
- 40000 97.92377 -63.290956 93.113598 -2705.14 3899.6913 0.43720422
-Loop time of 132.433 on 1 procs for 40000 steps with 320 atoms
+ 0 0 236.82259 0 23932.721 3899.6913 0.43720426
+ 400 42.170619 310.33602 40.099131 -19954.362 3899.6913 0.43720426
+ 800 80.98602 233.92794 77.007857 22799.821 3899.6913 0.43720426
+ 1200 63.638898 205.85696 60.512854 -22688.205 3899.6913 0.43720426
+ 1600 125.03824 80.977464 118.89617 24872.686 3899.6913 0.43720426
+ 2000 132.65412 179.21176 126.13794 -25280.813 3899.6913 0.43720426
+ 2400 68.74818 204.52813 65.37116 25404.029 3899.6913 0.43720426
+ 2800 106.62011 -30.495921 101.38276 -23779.763 3899.6913 0.43720426
+ 3200 81.924583 196.14283 77.900317 20030.528 3899.6913 0.43720426
+ 3600 38.776859 141.93606 36.872078 -16121.888 3899.6913 0.43720426
+ 4000 73.251026 91.314034 69.652819 14829.442 3899.6913 0.43720426
+ 4400 95.448747 177.16847 90.760152 -10754.85 3899.6913 0.43720426
+ 4800 74.531106 134.80221 70.870019 11443.604 3899.6913 0.43720426
+ 5200 113.23379 58.345589 107.67157 -6850.2391 3899.6913 0.43720426
+ 5600 161.66144 24.558493 153.72037 6950.5199 3899.6913 0.43720426
+ 6000 109.12102 115.79324 103.76082 -5079.5277 3899.6913 0.43720426
+ 6400 114.18323 114.91907 108.57437 6952.5685 3899.6913 0.43720426
+ 6800 140.09315 19.733937 133.21155 -5687.3146 3899.6913 0.43720426
+ 7200 77.017167 15.296254 73.233961 1809.3423 3899.6913 0.43720426
+ 7600 82.146728 -49.821313 78.11155 -620.8975 3899.6913 0.43720426
+ 8000 91.620752 -83.6084 87.120194 -6791.187 3899.6913 0.43720426
+ 8400 61.279764 -38.913655 58.269604 4329.6396 3899.6913 0.43720426
+ 8800 77.861735 -75.554354 74.037043 -9227.9846 3899.6913 0.43720426
+ 9200 109.16809 -67.884475 103.80558 5352.4797 3899.6913 0.43720426
+ 9600 103.33272 -52.232644 98.256848 -8911.3128 3899.6913 0.43720426
+ 10000 118.40703 -61.011796 112.59068 5698.6657 3899.6913 0.43720426
+ 10400 132.17421 -89.945318 125.68161 -6128.8722 3899.6913 0.43720426
+ 10800 127.5984 -57.588305 121.33056 2473.2672 3899.6913 0.43720426
+ 11200 93.995587 -54.224199 89.378374 -3784.5778 3899.6913 0.43720426
+ 11600 121.42086 -75.070286 115.45647 1712.8154 3899.6913 0.43720426
+ 12000 93.06677 -51.087486 88.495182 -7078.2331 3899.6913 0.43720426
+ 12400 79.472363 -58.521917 75.568554 4849.9737 3899.6913 0.43720426
+ 12800 87.350598 -18.396516 83.059797 -9548.9665 3899.6913 0.43720426
+ 13200 84.19161 -22.491981 80.055984 5135.448 3899.6913 0.43720426
+ 13600 73.330517 -26.181368 69.728405 -8476.4457 3899.6913 0.43720426
+ 14000 94.614208 -48.590677 89.966607 4085.6464 3899.6913 0.43720426
+ 14400 104.31288 -44.717118 99.188867 -6404.7229 3899.6913 0.43720426
+ 14800 112.42709 -38.912166 106.90449 2615.2737 3899.6913 0.43720426
+ 15200 116.98429 -76.48999 111.23783 -3956.669 3899.6913 0.43720426
+ 15600 116.24293 -53.847135 110.53289 949.57325 3899.6913 0.43720426
+ 16000 102.35486 -60.164875 97.327022 -3245.2489 3899.6913 0.43720426
+ 16400 98.509731 -83.058086 93.670776 523.13227 3899.6913 0.43720426
+ 16800 93.856029 -77.228566 89.245671 -4534.967 3899.6913 0.43720426
+ 17200 82.862943 -31.407353 78.792583 512.05326 3899.6913 0.43720426
+ 17600 92.246236 -42.460851 87.714954 -3386.955 3899.6913 0.43720426
+ 18000 90.573763 -2.4536027 86.124635 -985.73563 3899.6913 0.43720426
+ 18400 86.448307 -22.589448 82.201828 -1417.9972 3899.6913 0.43720426
+ 18800 92.694425 -72.654401 88.141128 -2257.4645 3899.6913 0.43720426
+ 19200 103.78071 -43.10104 98.682832 -500.31491 3899.6913 0.43720426
+ 19600 110.51425 -46.55707 105.08561 -2286.4077 3899.6913 0.43720426
+ 20000 111.55761 -54.121178 106.07772 -83.271072 3899.6913 0.43720426
+ 20400 106.25254 -66.641039 101.03324 -2087.2331 3899.6913 0.43720426
+ 20800 102.1888 -84.27007 97.169119 -1028.9644 3899.6913 0.43720426
+ 21200 91.989317 -68.662556 87.470655 -1853.9654 3899.6913 0.43720426
+ 21600 96.670417 -17.753249 91.921812 -939.46553 3899.6913 0.43720426
+ 22000 92.76359 -34.624773 88.206895 -1947.4447 3899.6913 0.43720426
+ 22400 96.854286 -46.385068 92.096649 -314.41148 3899.6913 0.43720426
+ 22800 91.031169 -5.1749597 86.559573 -2572.0254 3899.6913 0.43720426
+ 23200 93.765382 -4.4879523 89.159477 461.1709 3899.6913 0.43720426
+ 23600 101.04845 -41.586196 96.084793 -3044.2266 3899.6913 0.43720426
+ 24000 109.09352 -33.941039 103.73468 242.67198 3899.6913 0.43720426
+ 24400 106.83291 -16.436016 101.58511 -1855.3463 3899.6913 0.43720426
+ 24800 107.5377 -8.7004463 102.25528 -475.74819 3899.6913 0.43720426
+ 25200 102.22146 -90.159261 97.200184 -2155.4347 3899.6913 0.43720426
+ 25600 100.9791 -56.300469 96.018844 -832.78753 3899.6913 0.43720426
+ 26000 100.58994 -34.515481 95.648797 -2079.9828 3899.6913 0.43720426
+ 26400 102.13829 17.684663 97.121093 -184.33268 3899.6913 0.43720426
+ 26800 97.913385 -29.164711 93.103723 -1626.8641 3899.6913 0.43720426
+ 27200 98.830635 -35.138487 93.975917 -1527.2921 3899.6913 0.43720426
+ 27600 99.046289 8.7541206 94.180978 -911.00352 3899.6913 0.43720426
+ 28000 99.111014 -49.203539 94.242523 -2332.2739 3899.6913 0.43720426
+ 28400 100.29043 -39.929201 95.364007 -271.61864 3899.6913 0.43720426
+ 28800 115.41288 -29.72555 109.74361 -2742.9954 3899.6913 0.43720426
+ 29200 107.94994 -54.623643 102.64726 -735.3395 3899.6913 0.43720426
+ 29600 95.529576 -15.134643 90.837011 -1532.0223 3899.6913 0.43720426
+ 30000 106.93724 -48.638255 101.68431 -1392.6149 3899.6913 0.43720426
+ 30400 99.565043 -60.164838 94.674249 -1872.7857 3899.6913 0.43720426
+ 30800 99.790003 -71.675461 94.888159 -877.71444 3899.6913 0.43720426
+ 31200 101.96558 -34.883198 96.956871 -2666.5694 3899.6913 0.43720426
+ 31600 95.019312 -21.982862 90.351812 -70.18726 3899.6913 0.43720426
+ 32000 91.13249 -32.011781 86.655917 -3190.2712 3899.6913 0.43720426
+ 32400 97.508653 -57.268621 92.718872 14.171425 3899.6913 0.43720426
+ 32800 103.83682 -14.681429 98.736192 -2525.3295 3899.6913 0.43720426
+ 33200 102.40394 -21.284543 97.373698 -970.42186 3899.6913 0.43720426
+ 33600 106.5316 -64.167964 101.2986 -869.90896 3899.6913 0.43720426
+ 34000 102.34467 -11.608225 97.317337 -2639.3492 3899.6913 0.43720426
+ 34400 99.331541 -26.892683 94.452217 236.07704 3899.6913 0.43720426
+ 34800 98.333341 -29.446047 93.503051 -2796.481 3899.6913 0.43720426
+ 35200 104.46624 -46.82507 99.334694 -312.30562 3899.6913 0.43720426
+ 35600 103.958 -43.622667 98.851416 -2295.0989 3899.6913 0.43720426
+ 36000 101.72744 -38.42648 96.730428 -636.3713 3899.6913 0.43720426
+ 36400 95.274738 -31.677875 90.594691 -2103.3573 3899.6913 0.43720426
+ 36800 95.394514 -13.350899 90.708583 -392.04941 3899.6913 0.43720426
+ 37200 99.204759 -22.6491 94.331663 -2369.0031 3899.6913 0.43720426
+ 37600 100.00616 -3.0463463 95.093702 -326.97652 3899.6913 0.43720426
+ 38000 109.08255 -53.073441 103.72425 -2170.681 3899.6913 0.43720426
+ 38400 105.1299 15.336043 99.965749 -245.37205 3899.6913 0.43720426
+ 38800 103.76901 -17.770275 98.671713 -1396.4733 3899.6913 0.43720426
+ 39200 106.80306 -35.522794 101.55673 -2080.199 3899.6913 0.43720426
+ 39600 93.75398 -37.739319 89.148635 -598.53989 3899.6913 0.43720426
+ 40000 103.97395 -19.846971 98.866588 -1236.6744 3899.6913 0.43720426
+Loop time of 34.648 on 6 procs for 40000 steps with 320 atoms
-Pair time (%) = 125.964 (95.1151)
-Bond time (%) = 2.09382 (1.58104)
-Neigh time (%) = 1.81563 (1.37098)
-Comm time (%) = 1.70091 (1.28435)
-Outpt time (%) = 0.124259 (0.0938276)
-Other time (%) = 0.734602 (0.554696)
+Performance: 24.936 ns/day, 0.962 hours/ns, 1154.466 timesteps/s
+86.0% CPU use with 6 MPI tasks x no OpenMP threads
-Nlocal: 320 ave 320 max 320 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 6149 ave 6149 max 6149 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 134624 ave 134624 max 134624 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 20.886 | 22.224 | 24.054 | 22.8 | 64.14
+Bond | 0.27925 | 0.32386 | 0.36312 | 5.0 | 0.93
+Neigh | 0.23306 | 0.23509 | 0.23746 | 0.3 | 0.68
+Comm | 9.3003 | 11.104 | 12.46 | 32.3 | 32.05
+Output | 0.031933 | 0.032164 | 0.033211 | 0.3 | 0.09
+Modify | 0.40567 | 0.46847 | 0.52303 | 5.8 | 1.35
+Other | | 0.261 | | | 0.75
-Total # of neighbors = 134624
-Ave neighs/atom = 420.7
+Nlocal: 53.3333 ave 64 max 48 min
+Histogram: 2 0 2 0 0 1 0 0 0 1
+Nghost: 3871 ave 3909 max 3824 min
+Histogram: 1 0 1 0 1 1 0 0 0 2
+Neighs: 22383 ave 25722 max 19207 min
+Histogram: 1 0 1 0 1 1 1 0 0 1
+
+Total # of neighbors = 134298
+Ave neighs/atom = 419.681
Ave special neighs/atom = 4
-Neighbor list builds = 267
+Neighbor list builds = 182
Dangerous builds = 0
# keep a restart of this, too.
@@ -135,3 +145,4 @@ write_restart 64xmethane-nvt.restart
# this still has not been relaxed for pressure,
# but it should be pretty close.
+Total wall time: 0:00:34
diff --git a/test/examples/methane/log.64xmethane-nvt-thermo_style_multi b/test/examples/methane/log.64xmethane-nvt-thermo_style_multi
index 63081ea..6163c68 100644
--- a/test/examples/methane/log.64xmethane-nvt-thermo_style_multi
+++ b/test/examples/methane/log.64xmethane-nvt-thermo_style_multi
@@ -4,533 +4,543 @@ run 40000
Neighbor list info ...
1 neighbor list requests
update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13.5
-Memory usage per processor = 8.69091 Mbytes
+ ghost atom cutoff = 13.5
+ binsize = 6.75 -> bins = 3 3 3
+Memory usage per processor = 8.51606 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
-TotEng = 4.9795 KinEng = 94.8023 Temp = 99.6997
-PotEng = -89.8227 E_bond = 22.8552 E_angle = 41.6401
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.5292
-E_coul = -35.7888 E_long = 0.0000 Press = -2841.6646
----------------- Step 400 ----- CPU = 1.2293 (sec) ----------------
-TotEng = 52.8077 KinEng = 97.1608 Temp = 102.1801
-PotEng = -44.3531 E_bond = 24.3424 E_angle = 39.9188
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.2253
-E_coul = 11.6109 E_long = 0.0000 Press = 1848.4216
----------------- Step 800 ----- CPU = 2.4315 (sec) ----------------
-TotEng = 62.2049 KinEng = 96.5316 Temp = 101.5183
-PotEng = -34.3266 E_bond = 26.4266 E_angle = 44.3722
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -121.5493
-E_coul = 16.4239 E_long = 0.0000 Press = -3501.2843
----------------- Step 1200 ----- CPU = 3.6277 (sec) ----------------
-TotEng = 46.1163 KinEng = 99.7077 Temp = 104.8585
-PotEng = -53.5914 E_bond = 28.5517 E_angle = 42.9646
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.1153
-E_coul = -6.9924 E_long = 0.0000 Press = 2415.9461
----------------- Step 1600 ----- CPU = 4.8531 (sec) ----------------
-TotEng = 91.5733 KinEng = 92.2333 Temp = 96.9980
-PotEng = -0.6601 E_bond = 29.0153 E_angle = 43.2360
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -113.8628
-E_coul = 40.9515 E_long = 0.0000 Press = -2292.6491
----------------- Step 2000 ----- CPU = 6.1714 (sec) ----------------
-TotEng = 84.7123 KinEng = 91.2257 Temp = 95.9384
-PotEng = -6.5134 E_bond = 27.7735 E_angle = 42.3957
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.7455
-E_coul = 44.0629 E_long = 0.0000 Press = 1918.1434
----------------- Step 2400 ----- CPU = 7.3728 (sec) ----------------
-TotEng = 79.1853 KinEng = 92.5165 Temp = 97.2958
-PotEng = -13.3312 E_bond = 26.2197 E_angle = 39.0251
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.8687
-E_coul = 41.2927 E_long = 0.0000 Press = -2682.6370
----------------- Step 2800 ----- CPU = 8.5740 (sec) ----------------
-TotEng = 47.5446 KinEng = 87.5262 Temp = 92.0477
-PotEng = -39.9816 E_bond = 25.4929 E_angle = 45.2671
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.3676
-E_coul = 6.6260 E_long = 0.0000 Press = 1379.9204
----------------- Step 3200 ----- CPU = 9.7868 (sec) ----------------
-TotEng = 32.6071 KinEng = 99.1086 Temp = 104.2284
-PotEng = -66.5014 E_bond = 25.5285 E_angle = 41.9651
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.6380
-E_coul = -14.3570 E_long = 0.0000 Press = -1878.2391
----------------- Step 3600 ----- CPU = 10.9831 (sec) ----------------
-TotEng = 40.0631 KinEng = 99.0282 Temp = 104.1439
-PotEng = -58.9652 E_bond = 22.6486 E_angle = 41.9021
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.4176
-E_coul = -5.0983 E_long = 0.0000 Press = 6.1761
----------------- Step 4000 ----- CPU = 12.1952 (sec) ----------------
-TotEng = 44.1631 KinEng = 92.2436 Temp = 97.0088
-PotEng = -48.0804 E_bond = 21.3713 E_angle = 47.1124
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -116.7241
-E_coul = 0.1599 E_long = 0.0000 Press = -347.6677
----------------- Step 4400 ----- CPU = 13.3978 (sec) ----------------
-TotEng = 43.1430 KinEng = 101.3691 Temp = 106.6057
-PotEng = -58.2261 E_bond = 22.0856 E_angle = 39.9567
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7274
-E_coul = -1.5411 E_long = 0.0000 Press = -276.4120
----------------- Step 4800 ----- CPU = 14.6112 (sec) ----------------
-TotEng = 10.6736 KinEng = 95.0067 Temp = 99.9147
-PotEng = -84.3331 E_bond = 22.4218 E_angle = 43.5711
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.4467
-E_coul = -32.8792 E_long = 0.0000 Press = -911.6794
----------------- Step 5200 ----- CPU = 15.9492 (sec) ----------------
-TotEng = 54.4239 KinEng = 95.8066 Temp = 100.7559
-PotEng = -41.3827 E_bond = 24.2518 E_angle = 41.2554
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.4615
-E_coul = 11.5717 E_long = 0.0000 Press = 84.4742
----------------- Step 5600 ----- CPU = 17.2706 (sec) ----------------
-TotEng = 73.9430 KinEng = 96.1797 Temp = 101.1482
-PotEng = -22.2367 E_bond = 26.0648 E_angle = 42.5203
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.1587
-E_coul = 31.3369 E_long = 0.0000 Press = -877.2866
----------------- Step 6000 ----- CPU = 18.7129 (sec) ----------------
-TotEng = 45.2054 KinEng = 89.3401 Temp = 93.9553
-PotEng = -44.1347 E_bond = 26.4870 E_angle = 40.1221
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.5518
-E_coul = 7.8081 E_long = 0.0000 Press = 128.7865
----------------- Step 6400 ----- CPU = 20.2116 (sec) ----------------
-TotEng = 12.9736 KinEng = 88.0781 Temp = 92.6281
-PotEng = -75.1045 E_bond = 27.5368 E_angle = 39.8388
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.0925
-E_coul = -23.3877 E_long = 0.0000 Press = -1224.4211
----------------- Step 6800 ----- CPU = 21.5857 (sec) ----------------
-TotEng = 47.7134 KinEng = 95.0855 Temp = 99.9976
-PotEng = -47.3721 E_bond = 27.9406 E_angle = 43.0705
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.2354
-E_coul = 3.8522 E_long = 0.0000 Press = -98.8367
----------------- Step 7200 ----- CPU = 22.8221 (sec) ----------------
-TotEng = 43.9324 KinEng = 96.0100 Temp = 100.9698
-PotEng = -52.0776 E_bond = 26.7240 E_angle = 43.9158
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.4722
-E_coul = -3.2453 E_long = 0.0000 Press = -1904.4399
----------------- Step 7600 ----- CPU = 24.0441 (sec) ----------------
-TotEng = 53.4372 KinEng = 97.5153 Temp = 102.5529
-PotEng = -44.0781 E_bond = 25.6826 E_angle = 40.9643
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.8827
-E_coul = 7.1577 E_long = 0.0000 Press = 1079.5817
----------------- Step 8000 ----- CPU = 25.5402 (sec) ----------------
-TotEng = 70.2275 KinEng = 89.0761 Temp = 93.6777
-PotEng = -18.8486 E_bond = 22.7736 E_angle = 42.2499
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.0875
-E_coul = 34.2153 E_long = 0.0000 Press = -2345.9626
----------------- Step 8400 ----- CPU = 27.8844 (sec) ----------------
-TotEng = 31.7296 KinEng = 90.2001 Temp = 94.8598
-PotEng = -58.4705 E_bond = 21.1300 E_angle = 40.6967
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.0200
-E_coul = -2.2772 E_long = 0.0000 Press = 1959.1458
----------------- Step 8800 ----- CPU = 30.0472 (sec) ----------------
-TotEng = 24.1686 KinEng = 98.9315 Temp = 104.0423
-PotEng = -74.7629 E_bond = 21.0548 E_angle = 43.4442
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -121.4373
-E_coul = -17.8246 E_long = 0.0000 Press = -3445.9056
----------------- Step 9200 ----- CPU = 32.3813 (sec) ----------------
-TotEng = 50.9207 KinEng = 99.9597 Temp = 105.1236
-PotEng = -49.0390 E_bond = 20.4600 E_angle = 43.4405
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7850
-E_coul = 5.8454 E_long = 0.0000 Press = 2728.6099
----------------- Step 9600 ----- CPU = 34.4861 (sec) ----------------
-TotEng = 31.0425 KinEng = 98.7563 Temp = 103.8580
-PotEng = -67.7138 E_bond = 20.9485 E_angle = 42.7462
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.7811
-E_coul = -13.6273 E_long = 0.0000 Press = -2217.6048
----------------- Step 10000 ----- CPU = 35.7689 (sec) ----------------
-TotEng = 59.9709 KinEng = 97.5171 Temp = 102.5548
-PotEng = -37.5462 E_bond = 22.3642 E_angle = 40.5309
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.8785
-E_coul = 18.4371 E_long = 0.0000 Press = 1160.2464
----------------- Step 10400 ----- CPU = 36.9840 (sec) ----------------
-TotEng = 12.0408 KinEng = 85.1346 Temp = 89.5326
-PotEng = -73.0938 E_bond = 23.1260 E_angle = 41.1047
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.2474
-E_coul = -17.0770 E_long = 0.0000 Press = -1817.1604
----------------- Step 10800 ----- CPU = 38.2172 (sec) ----------------
-TotEng = 50.5547 KinEng = 86.7683 Temp = 91.2507
-PotEng = -36.2137 E_bond = 24.7491 E_angle = 38.6105
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.0805
-E_coul = 20.5073 E_long = 0.0000 Press = 299.6745
----------------- Step 11200 ----- CPU = 39.4290 (sec) ----------------
-TotEng = 64.9608 KinEng = 90.8984 Temp = 95.5941
-PotEng = -25.9376 E_bond = 27.0303 E_angle = 41.7807
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.7098
-E_coul = 25.9612 E_long = 0.0000 Press = -1134.0614
----------------- Step 11600 ----- CPU = 40.6373 (sec) ----------------
-TotEng = 29.1620 KinEng = 91.9667 Temp = 96.7176
-PotEng = -62.8047 E_bond = 27.4737 E_angle = 42.5157
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.2754
-E_coul = -14.5188 E_long = 0.0000 Press = -326.8794
----------------- Step 12000 ----- CPU = 41.8551 (sec) ----------------
-TotEng = 26.5969 KinEng = 99.5453 Temp = 104.6877
-PotEng = -72.9484 E_bond = 27.3739 E_angle = 40.6595
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -121.2986
-E_coul = -19.6832 E_long = 0.0000 Press = -1024.2140
----------------- Step 12400 ----- CPU = 43.0513 (sec) ----------------
-TotEng = 0.0156 KinEng = 91.9547 Temp = 96.7050
-PotEng = -91.9391 E_bond = 25.1086 E_angle = 42.6138
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7910
-E_coul = -40.8704 E_long = 0.0000 Press = -1383.5660
----------------- Step 12800 ----- CPU = 44.2738 (sec) ----------------
-TotEng = -17.3536 KinEng = 92.2868 Temp = 97.0543
-PotEng = -109.6404 E_bond = 22.9050 E_angle = 40.3486
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.0128
-E_coul = -50.8812 E_long = 0.0000 Press = -535.8048
----------------- Step 13200 ----- CPU = 45.4948 (sec) ----------------
-TotEng = 41.4781 KinEng = 94.0844 Temp = 98.9447
-PotEng = -52.6063 E_bond = 21.5201 E_angle = 39.0346
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.0020
-E_coul = 6.8411 E_long = 0.0000 Press = -2006.2046
----------------- Step 13600 ----- CPU = 46.6967 (sec) ----------------
-TotEng = 79.6634 KinEng = 99.8982 Temp = 105.0588
-PotEng = -20.2348 E_bond = 22.3909 E_angle = 45.6921
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.0625
-E_coul = 30.7447 E_long = 0.0000 Press = 782.9448
----------------- Step 14000 ----- CPU = 47.9347 (sec) ----------------
-TotEng = 23.4993 KinEng = 102.0957 Temp = 107.3699
-PotEng = -78.5965 E_bond = 22.9544 E_angle = 41.0920
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.3933
-E_coul = -25.2497 E_long = 0.0000 Press = -1927.1424
----------------- Step 14400 ----- CPU = 49.1374 (sec) ----------------
-TotEng = 40.6659 KinEng = 94.8551 Temp = 99.7552
-PotEng = -54.1892 E_bond = 22.9561 E_angle = 42.1994
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.3870
-E_coul = -0.9577 E_long = 0.0000 Press = 808.8167
----------------- Step 14800 ----- CPU = 50.3739 (sec) ----------------
-TotEng = 19.4011 KinEng = 89.4225 Temp = 94.0419
-PotEng = -70.0214 E_bond = 23.7313 E_angle = 43.4801
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.0258
-E_coul = -17.2070 E_long = 0.0000 Press = -1963.5381
----------------- Step 15200 ----- CPU = 51.5841 (sec) ----------------
-TotEng = 23.3141 KinEng = 94.2324 Temp = 99.1003
-PotEng = -70.9183 E_bond = 24.3891 E_angle = 36.3039
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.2346
-E_coul = -14.3767 E_long = 0.0000 Press = 105.2161
----------------- Step 15600 ----- CPU = 52.8135 (sec) ----------------
-TotEng = 81.3825 KinEng = 97.8258 Temp = 102.8794
-PotEng = -16.4432 E_bond = 27.0524 E_angle = 43.3594
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.0105
-E_coul = 32.1555 E_long = 0.0000 Press = -1168.2347
----------------- Step 16000 ----- CPU = 54.0288 (sec) ----------------
-TotEng = 66.2477 KinEng = 97.3086 Temp = 102.3355
-PotEng = -31.0609 E_bond = 28.5463 E_angle = 43.5139
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.8729
-E_coul = 14.7519 E_long = 0.0000 Press = 444.8167
----------------- Step 16400 ----- CPU = 55.2410 (sec) ----------------
-TotEng = 93.6791 KinEng = 97.2527 Temp = 102.2767
-PotEng = -3.5737 E_bond = 26.7693 E_angle = 40.5956
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.8412
-E_coul = 48.9026 E_long = 0.0000 Press = -1662.9560
----------------- Step 16800 ----- CPU = 56.5299 (sec) ----------------
-TotEng = 77.9888 KinEng = 91.8052 Temp = 96.5478
-PotEng = -13.8164 E_bond = 25.3931 E_angle = 41.9871
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.4314
-E_coul = 37.2347 E_long = 0.0000 Press = 1123.4637
----------------- Step 17200 ----- CPU = 58.0857 (sec) ----------------
-TotEng = 40.5085 KinEng = 98.4103 Temp = 103.4941
-PotEng = -57.9018 E_bond = 24.7280 E_angle = 38.7738
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.3623
-E_coul = -1.0412 E_long = 0.0000 Press = -2646.5471
----------------- Step 17600 ----- CPU = 59.4794 (sec) ----------------
-TotEng = 73.9282 KinEng = 95.2125 Temp = 100.1311
-PotEng = -21.2843 E_bond = 24.0680 E_angle = 42.4939
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.9622
-E_coul = 30.1160 E_long = 0.0000 Press = 1006.7240
----------------- Step 18000 ----- CPU = 60.8279 (sec) ----------------
-TotEng = 47.4303 KinEng = 103.0608 Temp = 108.3848
-PotEng = -55.6305 E_bond = 23.1562 E_angle = 42.2489
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.0697
-E_coul = -2.9659 E_long = 0.0000 Press = -1354.5026
----------------- Step 18400 ----- CPU = 62.1270 (sec) ----------------
-TotEng = 92.4637 KinEng = 107.5376 Temp = 113.0929
-PotEng = -15.0739 E_bond = 24.2096 E_angle = 41.2435
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.8476
-E_coul = 39.3206 E_long = 0.0000 Press = -611.5093
----------------- Step 18800 ----- CPU = 63.4392 (sec) ----------------
-TotEng = 80.7750 KinEng = 94.2634 Temp = 99.1330
-PotEng = -13.4885 E_bond = 22.2715 E_angle = 44.2510
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.9130
-E_coul = 38.9021 E_long = 0.0000 Press = 488.7673
----------------- Step 19200 ----- CPU = 64.7030 (sec) ----------------
-TotEng = 27.2509 KinEng = 97.2771 Temp = 102.3024
-PotEng = -70.0262 E_bond = 22.4980 E_angle = 37.8594
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.6457
-E_coul = -10.7378 E_long = 0.0000 Press = -2394.3760
----------------- Step 19600 ----- CPU = 65.9462 (sec) ----------------
-TotEng = 29.9978 KinEng = 92.0362 Temp = 96.7907
-PotEng = -62.0384 E_bond = 23.8881 E_angle = 43.1815
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.8939
-E_coul = -11.2141 E_long = 0.0000 Press = 1105.6819
----------------- Step 20000 ----- CPU = 67.1716 (sec) ----------------
-TotEng = 47.2792 KinEng = 100.0009 Temp = 105.1668
-PotEng = -52.7217 E_bond = 24.6952 E_angle = 40.7600
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -116.2706
-E_coul = -1.9063 E_long = 0.0000 Press = -1647.8289
----------------- Step 20400 ----- CPU = 68.5131 (sec) ----------------
-TotEng = 80.5883 KinEng = 100.5145 Temp = 105.7070
-PotEng = -19.9262 E_bond = 25.3656 E_angle = 45.3334
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.0850
-E_coul = 29.4598 E_long = 0.0000 Press = 410.2422
----------------- Step 20800 ----- CPU = 69.7778 (sec) ----------------
-TotEng = 45.4914 KinEng = 98.4538 Temp = 103.5398
-PotEng = -52.9624 E_bond = 24.6720 E_angle = 43.1622
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.3194
-E_coul = -1.4772 E_long = 0.0000 Press = -977.9787
----------------- Step 21200 ----- CPU = 71.3360 (sec) ----------------
-TotEng = 61.4078 KinEng = 96.4491 Temp = 101.4315
-PotEng = -35.0412 E_bond = 24.8509 E_angle = 41.6771
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.2650
-E_coul = 17.6958 E_long = 0.0000 Press = -160.4664
----------------- Step 21600 ----- CPU = 72.7763 (sec) ----------------
-TotEng = 36.3490 KinEng = 93.8232 Temp = 98.6700
-PotEng = -57.4742 E_bond = 24.9494 E_angle = 44.1598
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.2293
-E_coul = -6.3541 E_long = 0.0000 Press = -326.7302
----------------- Step 22000 ----- CPU = 74.2275 (sec) ----------------
-TotEng = 62.8299 KinEng = 93.1423 Temp = 97.9539
-PotEng = -30.3123 E_bond = 24.1996 E_angle = 39.8795
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.0135
-E_coul = 22.6221 E_long = 0.0000 Press = -615.3415
----------------- Step 22400 ----- CPU = 75.4372 (sec) ----------------
-TotEng = 37.3807 KinEng = 91.2953 Temp = 96.0116
-PotEng = -53.9147 E_bond = 24.6511 E_angle = 42.0542
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7144
-E_coul = -1.9055 E_long = 0.0000 Press = -193.2217
----------------- Step 22800 ----- CPU = 76.6520 (sec) ----------------
-TotEng = 26.4369 KinEng = 97.3664 Temp = 102.3963
-PotEng = -70.9295 E_bond = 24.7768 E_angle = 40.6899
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.4603
-E_coul = -16.9358 E_long = 0.0000 Press = -884.3299
----------------- Step 23200 ----- CPU = 77.8646 (sec) ----------------
-TotEng = 44.2131 KinEng = 102.5239 Temp = 107.8202
-PotEng = -58.3108 E_bond = 24.9768 E_angle = 42.1404
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.7035
-E_coul = -5.7244 E_long = 0.0000 Press = -1300.4477
----------------- Step 23600 ----- CPU = 79.0712 (sec) ----------------
-TotEng = 27.7574 KinEng = 97.6904 Temp = 102.7370
-PotEng = -69.9329 E_bond = 24.8185 E_angle = 42.4345
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.9845
-E_coul = -19.2013 E_long = 0.0000 Press = 641.4804
----------------- Step 24000 ----- CPU = 80.2826 (sec) ----------------
-TotEng = 24.1603 KinEng = 91.7225 Temp = 96.4608
-PotEng = -67.5622 E_bond = 24.0924 E_angle = 39.2903
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.8185
-E_coul = -12.1265 E_long = 0.0000 Press = -1791.2607
----------------- Step 24400 ----- CPU = 81.5004 (sec) ----------------
-TotEng = 27.4437 KinEng = 89.1887 Temp = 93.7961
-PotEng = -61.7450 E_bond = 24.4885 E_angle = 41.7721
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.3889
-E_coul = -8.6167 E_long = 0.0000 Press = 873.8903
----------------- Step 24800 ----- CPU = 82.7229 (sec) ----------------
-TotEng = 69.5413 KinEng = 92.5718 Temp = 97.3540
-PotEng = -23.0305 E_bond = 25.8999 E_angle = 39.5140
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.5262
-E_coul = 30.0818 E_long = 0.0000 Press = -1871.9361
----------------- Step 25200 ----- CPU = 83.9378 (sec) ----------------
-TotEng = 89.2269 KinEng = 92.3224 Temp = 97.0917
-PotEng = -3.0955 E_bond = 27.0641 E_angle = 41.8845
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.1131
-E_coul = 46.0690 E_long = 0.0000 Press = 1280.3854
----------------- Step 25600 ----- CPU = 85.1536 (sec) ----------------
-TotEng = 61.3970 KinEng = 93.8031 Temp = 98.6488
-PotEng = -32.4061 E_bond = 27.9990 E_angle = 41.1830
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.4737
-E_coul = 16.8857 E_long = 0.0000 Press = -1381.2537
----------------- Step 26000 ----- CPU = 86.3883 (sec) ----------------
-TotEng = 53.0557 KinEng = 95.2607 Temp = 100.1818
-PotEng = -42.2050 E_bond = 28.1098 E_angle = 42.7344
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.3705
-E_coul = 7.3212 E_long = 0.0000 Press = 322.0170
----------------- Step 26400 ----- CPU = 87.6084 (sec) ----------------
-TotEng = 57.0655 KinEng = 95.7932 Temp = 100.7418
-PotEng = -38.7277 E_bond = 26.7140 E_angle = 39.0711
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.1553
-E_coul = 14.6425 E_long = 0.0000 Press = -862.0806
----------------- Step 26800 ----- CPU = 88.8414 (sec) ----------------
-TotEng = 9.3207 KinEng = 85.6849 Temp = 90.1113
-PotEng = -76.3643 E_bond = 24.9002 E_angle = 39.1219
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.5854
-E_coul = -20.8010 E_long = 0.0000 Press = -1640.9138
----------------- Step 27200 ----- CPU = 90.0455 (sec) ----------------
-TotEng = 74.2933 KinEng = 88.7291 Temp = 93.3128
-PotEng = -14.4359 E_bond = 24.4537 E_angle = 40.9563
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.9223
-E_coul = 40.0765 E_long = 0.0000 Press = 1708.2800
----------------- Step 27600 ----- CPU = 91.2500 (sec) ----------------
-TotEng = 54.9601 KinEng = 97.2099 Temp = 102.2317
-PotEng = -42.2498 E_bond = 24.4180 E_angle = 39.6675
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.2234
-E_coul = 11.8880 E_long = 0.0000 Press = -2880.6641
----------------- Step 28000 ----- CPU = 92.4636 (sec) ----------------
-TotEng = 33.9857 KinEng = 99.2460 Temp = 104.3729
-PotEng = -65.2603 E_bond = 24.2639 E_angle = 43.0497
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.7544
-E_coul = -11.8195 E_long = 0.0000 Press = 2121.8475
----------------- Step 28400 ----- CPU = 93.6672 (sec) ----------------
-TotEng = 62.6801 KinEng = 99.1757 Temp = 104.2991
-PotEng = -36.4956 E_bond = 23.5155 E_angle = 40.2087
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7741
-E_coul = 18.5543 E_long = 0.0000 Press = -3296.3716
----------------- Step 28800 ----- CPU = 94.8787 (sec) ----------------
-TotEng = 31.8047 KinEng = 89.3856 Temp = 94.0032
-PotEng = -57.5809 E_bond = 22.8791 E_angle = 42.0610
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.1804
-E_coul = -3.3405 E_long = 0.0000 Press = 2161.5287
----------------- Step 29200 ----- CPU = 96.0923 (sec) ----------------
-TotEng = 42.5813 KinEng = 90.0396 Temp = 94.6909
-PotEng = -47.4582 E_bond = 23.5125 E_angle = 36.8812
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.3368
-E_coul = 12.4849 E_long = 0.0000 Press = -3090.7786
----------------- Step 29600 ----- CPU = 97.2865 (sec) ----------------
-TotEng = 54.6707 KinEng = 95.5199 Temp = 100.4543
-PotEng = -40.8491 E_bond = 26.7114 E_angle = 38.4624
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.9620
-E_coul = 13.9391 E_long = 0.0000 Press = 1118.3437
----------------- Step 30000 ----- CPU = 98.5094 (sec) ----------------
-TotEng = 58.1518 KinEng = 91.2213 Temp = 95.9337
-PotEng = -33.0695 E_bond = 28.7838 E_angle = 44.2171
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.2764
-E_coul = 13.2061 E_long = 0.0000 Press = -2084.8456
----------------- Step 30400 ----- CPU = 99.7002 (sec) ----------------
-TotEng = 20.2833 KinEng = 98.5936 Temp = 103.6869
-PotEng = -78.3103 E_bond = 27.8133 E_angle = 37.4355
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.0233
-E_coul = -24.5357 E_long = 0.0000 Press = 501.2034
----------------- Step 30800 ----- CPU = 100.9031 (sec) ----------------
-TotEng = 23.0353 KinEng = 92.8938 Temp = 97.6927
-PotEng = -69.8585 E_bond = 25.7268 E_angle = 43.0990
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.7637
-E_coul = -18.9207 E_long = 0.0000 Press = -1481.6139
----------------- Step 31200 ----- CPU = 102.1066 (sec) ----------------
-TotEng = 85.8738 KinEng = 89.2616 Temp = 93.8728
-PotEng = -3.3878 E_bond = 23.8126 E_angle = 40.6186
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -116.5707
-E_coul = 48.7517 E_long = 0.0000 Press = 770.9904
----------------- Step 31600 ----- CPU = 103.3119 (sec) ----------------
-TotEng = 27.7341 KinEng = 94.4224 Temp = 99.3001
-PotEng = -66.6883 E_bond = 23.8078 E_angle = 40.8857
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.9849
-E_coul = -13.3969 E_long = 0.0000 Press = -708.4855
----------------- Step 32000 ----- CPU = 104.5257 (sec) ----------------
-TotEng = 50.8408 KinEng = 102.7695 Temp = 108.0785
-PotEng = -51.9288 E_bond = 25.6846 E_angle = 40.7142
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.3324
-E_coul = 0.0049 E_long = 0.0000 Press = 63.5534
----------------- Step 32400 ----- CPU = 105.9331 (sec) ----------------
-TotEng = 87.0800 KinEng = 96.3102 Temp = 101.2855
-PotEng = -9.2301 E_bond = 26.5125 E_angle = 44.4779
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.5451
-E_coul = 38.3246 E_long = 0.0000 Press = -879.0640
----------------- Step 32800 ----- CPU = 107.2193 (sec) ----------------
-TotEng = 19.2768 KinEng = 96.2812 Temp = 101.2550
-PotEng = -77.0044 E_bond = 25.7725 E_angle = 39.9691
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.8386
-E_coul = -22.9073 E_long = 0.0000 Press = -212.8272
----------------- Step 33200 ----- CPU = 108.5501 (sec) ----------------
-TotEng = 46.1941 KinEng = 92.8928 Temp = 97.6916
-PotEng = -46.6987 E_bond = 25.5347 E_angle = 40.1060
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.5431
-E_coul = 7.2036 E_long = 0.0000 Press = -1766.6266
----------------- Step 33600 ----- CPU = 109.8894 (sec) ----------------
-TotEng = 80.8872 KinEng = 94.0657 Temp = 98.9251
-PotEng = -13.1785 E_bond = 24.6422 E_angle = 42.3094
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.1499
-E_coul = 39.0197 E_long = 0.0000 Press = 556.9230
----------------- Step 34000 ----- CPU = 111.5154 (sec) ----------------
-TotEng = 54.1663 KinEng = 95.1240 Temp = 100.0380
-PotEng = -40.9577 E_bond = 24.3256 E_angle = 42.9534
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.0540
-E_coul = 10.8174 E_long = 0.0000 Press = -1814.8718
----------------- Step 34400 ----- CPU = 113.1594 (sec) ----------------
-TotEng = 82.9065 KinEng = 94.8242 Temp = 99.7227
-PotEng = -11.9177 E_bond = 23.9558 E_angle = 42.9542
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.1684
-E_coul = 39.3408 E_long = 0.0000 Press = 1165.8056
----------------- Step 34800 ----- CPU = 114.4891 (sec) ----------------
-TotEng = 65.5527 KinEng = 98.5401 Temp = 103.6306
-PotEng = -32.9874 E_bond = 24.0527 E_angle = 39.3061
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.2577
-E_coul = 20.9115 E_long = 0.0000 Press = -1107.3729
----------------- Step 35200 ----- CPU = 115.9424 (sec) ----------------
-TotEng = 62.3885 KinEng = 96.8814 Temp = 101.8862
-PotEng = -34.4929 E_bond = 23.9779 E_angle = 43.8086
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.3131
-E_coul = 17.0336 E_long = 0.0000 Press = -302.6867
----------------- Step 35600 ----- CPU = 117.6475 (sec) ----------------
-TotEng = 31.6985 KinEng = 95.2153 Temp = 100.1340
-PotEng = -63.5168 E_bond = 24.1361 E_angle = 40.0888
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7254
-E_coul = -9.0163 E_long = 0.0000 Press = 82.5453
----------------- Step 36000 ----- CPU = 118.9313 (sec) ----------------
-TotEng = 13.0329 KinEng = 90.6863 Temp = 95.3710
-PotEng = -77.6534 E_bond = 23.6260 E_angle = 39.2675
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.3128
-E_coul = -21.2340 E_long = 0.0000 Press = -2067.3795
----------------- Step 36400 ----- CPU = 120.4950 (sec) ----------------
-TotEng = 97.1166 KinEng = 89.7769 Temp = 94.4147
-PotEng = 7.3397 E_bond = 23.8864 E_angle = 38.7650
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -121.6384
-E_coul = 66.3266 E_long = 0.0000 Press = 1175.4557
----------------- Step 36800 ----- CPU = 122.0804 (sec) ----------------
-TotEng = 83.1439 KinEng = 93.3864 Temp = 98.2106
-PotEng = -10.2425 E_bond = 26.0827 E_angle = 41.7915
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.3699
-E_coul = 41.2532 E_long = 0.0000 Press = -2768.3386
----------------- Step 37200 ----- CPU = 123.2872 (sec) ----------------
-TotEng = 91.0503 KinEng = 99.2819 Temp = 104.4107
-PotEng = -8.2316 E_bond = 27.4115 E_angle = 39.3219
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.1153
-E_coul = 43.1502 E_long = 0.0000 Press = 2618.9021
----------------- Step 37600 ----- CPU = 124.5048 (sec) ----------------
-TotEng = 47.0701 KinEng = 97.5681 Temp = 102.6083
-PotEng = -50.4980 E_bond = 27.2578 E_angle = 40.7396
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.1201
-E_coul = -0.3753 E_long = 0.0000 Press = -3807.4432
----------------- Step 38000 ----- CPU = 125.7352 (sec) ----------------
-TotEng = 41.6861 KinEng = 93.3141 Temp = 98.1347
-PotEng = -51.6281 E_bond = 25.9943 E_angle = 42.1171
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.8160
-E_coul = 1.0765 E_long = 0.0000 Press = 3065.6292
----------------- Step 38400 ----- CPU = 126.9397 (sec) ----------------
-TotEng = 46.9187 KinEng = 89.5256 Temp = 94.1504
-PotEng = -42.6070 E_bond = 24.1119 E_angle = 39.7166
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.0025
-E_coul = 12.5671 E_long = 0.0000 Press = -3758.2934
----------------- Step 38800 ----- CPU = 128.1565 (sec) ----------------
-TotEng = 27.3346 KinEng = 93.3927 Temp = 98.2173
-PotEng = -66.0581 E_bond = 24.5698 E_angle = 38.1244
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.1574
-E_coul = -9.5949 E_long = 0.0000 Press = 2640.2861
----------------- Step 39200 ----- CPU = 129.3735 (sec) ----------------
-TotEng = 76.7732 KinEng = 93.2574 Temp = 98.0750
-PotEng = -16.4842 E_bond = 25.3021 E_angle = 42.7927
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.6686
-E_coul = 33.0896 E_long = 0.0000 Press = -3198.9899
----------------- Step 39600 ----- CPU = 130.5853 (sec) ----------------
-TotEng = 29.0277 KinEng = 97.0986 Temp = 102.1146
-PotEng = -68.0709 E_bond = 24.8145 E_angle = 39.5714
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.8958
-E_coul = -13.5609 E_long = 0.0000 Press = 1515.9944
----------------- Step 40000 ----- CPU = 131.8204 (sec) ----------------
-TotEng = 29.8226 KinEng = 93.1136 Temp = 97.9238
-PotEng = -63.2910 E_bond = 24.1326 E_angle = 43.2515
-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.7890
-E_coul = -11.8861 E_long = 0.0000 Press = -2705.1400
-Loop time of 131.82 on 1 procs for 40000 steps with 320 atoms
+TotEng = 236.8226 KinEng = 0.0000 Temp = 0.0000
+PotEng = 236.8226 E_bond = 80.3358 E_angle = 56.2228
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -105.6469
+E_coul = 205.9110 E_long = 0.0000 Press = 23932.7211
+---------------- Step 400 ----- CPU = 0.3444 (sec) ----------------
+TotEng = 350.4351 KinEng = 40.0991 Temp = 42.1706
+PotEng = 310.3360 E_bond = 76.4108 E_angle = 22.4235
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -96.2810
+E_coul = 307.7828 E_long = 0.0000 Press = -19954.3619
+---------------- Step 800 ----- CPU = 0.6749 (sec) ----------------
+TotEng = 310.9358 KinEng = 77.0079 Temp = 80.9860
+PotEng = 233.9279 E_bond = 63.1103 E_angle = 33.3002
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -114.1546
+E_coul = 251.6721 E_long = 0.0000 Press = 22799.8212
+---------------- Step 1200 ----- CPU = 1.0050 (sec) ----------------
+TotEng = 266.3698 KinEng = 60.5129 Temp = 63.6389
+PotEng = 205.8570 E_bond = 52.3593 E_angle = 74.3503
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -114.4547
+E_coul = 193.6020 E_long = 0.0000 Press = -22688.2050
+---------------- Step 1600 ----- CPU = 1.4012 (sec) ----------------
+TotEng = 199.8736 KinEng = 118.8962 Temp = 125.0382
+PotEng = 80.9775 E_bond = 43.9647 E_angle = 28.6191
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -108.8571
+E_coul = 117.2508 E_long = 0.0000 Press = 24872.6860
+---------------- Step 2000 ----- CPU = 1.7479 (sec) ----------------
+TotEng = 305.3497 KinEng = 126.1379 Temp = 132.6541
+PotEng = 179.2118 E_bond = 48.5687 E_angle = 30.0979
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -118.8893
+E_coul = 219.4344 E_long = 0.0000 Press = -25280.8132
+---------------- Step 2400 ----- CPU = 2.0942 (sec) ----------------
+TotEng = 269.8993 KinEng = 65.3712 Temp = 68.7482
+PotEng = 204.5281 E_bond = 51.2310 E_angle = 66.5594
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -106.7115
+E_coul = 193.4492 E_long = 0.0000 Press = 25404.0294
+---------------- Step 2800 ----- CPU = 2.4198 (sec) ----------------
+TotEng = 70.8868 KinEng = 101.3828 Temp = 106.6201
+PotEng = -30.4959 E_bond = 55.6890 E_angle = 38.3273
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -121.1145
+E_coul = -3.3977 E_long = 0.0000 Press = -23779.7629
+---------------- Step 3200 ----- CPU = 2.8350 (sec) ----------------
+TotEng = 274.0431 KinEng = 77.9003 Temp = 81.9246
+PotEng = 196.1428 E_bond = 57.2362 E_angle = 37.3503
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -104.4239
+E_coul = 205.9803 E_long = 0.0000 Press = 20030.5279
+---------------- Step 3600 ----- CPU = 3.1814 (sec) ----------------
+TotEng = 178.8081 KinEng = 36.8721 Temp = 38.7769
+PotEng = 141.9361 E_bond = 80.6993 E_angle = 79.6940
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -119.2276
+E_coul = 100.7704 E_long = 0.0000 Press = -16121.8883
+---------------- Step 4000 ----- CPU = 3.5388 (sec) ----------------
+TotEng = 160.9669 KinEng = 69.6528 Temp = 73.2510
+PotEng = 91.3140 E_bond = 72.5319 E_angle = 44.0440
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -109.0810
+E_coul = 83.8190 E_long = 0.0000 Press = 14829.4424
+---------------- Step 4400 ----- CPU = 3.8846 (sec) ----------------
+TotEng = 267.9286 KinEng = 90.7602 Temp = 95.4487
+PotEng = 177.1685 E_bond = 61.0211 E_angle = 37.3487
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -110.4971
+E_coul = 189.2957 E_long = 0.0000 Press = -10754.8501
+---------------- Step 4800 ----- CPU = 4.2274 (sec) ----------------
+TotEng = 205.6722 KinEng = 70.8700 Temp = 74.5311
+PotEng = 134.8022 E_bond = 53.1219 E_angle = 72.4982
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.8957
+E_coul = 127.0779 E_long = 0.0000 Press = 11443.6037
+---------------- Step 5200 ----- CPU = 4.5774 (sec) ----------------
+TotEng = 166.0172 KinEng = 107.6716 Temp = 113.2338
+PotEng = 58.3456 E_bond = 20.2461 E_angle = 56.2370
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -111.8926
+E_coul = 93.7550 E_long = 0.0000 Press = -6850.2391
+---------------- Step 5600 ----- CPU = 4.9578 (sec) ----------------
+TotEng = 178.2789 KinEng = 153.7204 Temp = 161.6614
+PotEng = 24.5585 E_bond = 5.6784 E_angle = 28.8737
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.4727
+E_coul = 107.4790 E_long = 0.0000 Press = 6950.5199
+---------------- Step 6000 ----- CPU = 5.3326 (sec) ----------------
+TotEng = 219.5541 KinEng = 103.7608 Temp = 109.1210
+PotEng = 115.7932 E_bond = 3.2113 E_angle = 70.1707
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -114.8346
+E_coul = 157.2458 E_long = 0.0000 Press = -5079.5277
+---------------- Step 6400 ----- CPU = 5.7180 (sec) ----------------
+TotEng = 223.4934 KinEng = 108.5744 Temp = 114.1832
+PotEng = 114.9191 E_bond = 8.9114 E_angle = 61.0009
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.3437
+E_coul = 162.3504 E_long = 0.0000 Press = 6952.5685
+---------------- Step 6800 ----- CPU = 6.0922 (sec) ----------------
+TotEng = 152.9455 KinEng = 133.2116 Temp = 140.0932
+PotEng = 19.7339 E_bond = 20.6559 E_angle = 28.4391
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -117.7290
+E_coul = 88.3679 E_long = 0.0000 Press = -5687.3146
+---------------- Step 7200 ----- CPU = 6.4360 (sec) ----------------
+TotEng = 88.5302 KinEng = 73.2340 Temp = 77.0172
+PotEng = 15.2963 E_bond = 29.5267 E_angle = 85.8007
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -120.3064
+E_coul = 20.2752 E_long = 0.0000 Press = 1809.3423
+---------------- Step 7600 ----- CPU = 6.8106 (sec) ----------------
+TotEng = 28.2902 KinEng = 78.1115 Temp = 82.1467
+PotEng = -49.8213 E_bond = 44.5775 E_angle = 63.2154
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.8845
+E_coul = -34.7297 E_long = 0.0000 Press = -620.8975
+---------------- Step 8000 ----- CPU = 7.1893 (sec) ----------------
+TotEng = 3.5118 KinEng = 87.1202 Temp = 91.6208
+PotEng = -83.6084 E_bond = 50.5518 E_angle = 36.3179
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.6304
+E_coul = -47.8476 E_long = 0.0000 Press = -6791.1870
+---------------- Step 8400 ----- CPU = 7.5197 (sec) ----------------
+TotEng = 19.3559 KinEng = 58.2696 Temp = 61.2798
+PotEng = -38.9137 E_bond = 49.5035 E_angle = 69.4111
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.4794
+E_coul = -33.3489 E_long = 0.0000 Press = 4329.6396
+---------------- Step 8800 ----- CPU = 7.9008 (sec) ----------------
+TotEng = -1.5173 KinEng = 74.0370 Temp = 77.8617
+PotEng = -75.5544 E_bond = 46.0700 E_angle = 60.9816
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.2680
+E_coul = -58.3380 E_long = 0.0000 Press = -9227.9846
+---------------- Step 9200 ----- CPU = 8.2514 (sec) ----------------
+TotEng = 35.9211 KinEng = 103.8056 Temp = 109.1681
+PotEng = -67.8845 E_bond = 38.8365 E_angle = 39.8634
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.5099
+E_coul = -23.0745 E_long = 0.0000 Press = 5352.4797
+---------------- Step 9600 ----- CPU = 8.5778 (sec) ----------------
+TotEng = 46.0242 KinEng = 98.2568 Temp = 103.3327
+PotEng = -52.2326 E_bond = 28.3517 E_angle = 62.8504
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.0856
+E_coul = -19.3492 E_long = 0.0000 Press = -8911.3128
+---------------- Step 10000 ----- CPU = 8.9163 (sec) ----------------
+TotEng = 51.5789 KinEng = 112.5907 Temp = 118.4070
+PotEng = -61.0118 E_bond = 16.7771 E_angle = 66.0742
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.1686
+E_coul = -19.6946 E_long = 0.0000 Press = 5698.6657
+---------------- Step 10400 ----- CPU = 9.2589 (sec) ----------------
+TotEng = 35.7363 KinEng = 125.6816 Temp = 132.1742
+PotEng = -89.9453 E_bond = 10.2579 E_angle = 50.0361
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.1698
+E_coul = -28.0695 E_long = 0.0000 Press = -6128.8722
+---------------- Step 10800 ----- CPU = 9.6254 (sec) ----------------
+TotEng = 63.7423 KinEng = 121.3306 Temp = 127.5984
+PotEng = -57.5883 E_bond = 8.4611 E_angle = 49.4380
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.9316
+E_coul = 8.4442 E_long = 0.0000 Press = 2473.2672
+---------------- Step 11200 ----- CPU = 9.9719 (sec) ----------------
+TotEng = 35.1542 KinEng = 89.3784 Temp = 93.9956
+PotEng = -54.2242 E_bond = 12.7593 E_angle = 75.3245
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.7799
+E_coul = -18.5281 E_long = 0.0000 Press = -3784.5778
+---------------- Step 11600 ----- CPU = 10.3300 (sec) ----------------
+TotEng = 40.3862 KinEng = 115.4565 Temp = 121.4209
+PotEng = -75.0703 E_bond = 22.9218 E_angle = 40.9394
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.5428
+E_coul = -14.3886 E_long = 0.0000 Press = 1712.8154
+---------------- Step 12000 ----- CPU = 10.7179 (sec) ----------------
+TotEng = 37.4077 KinEng = 88.4952 Temp = 93.0668
+PotEng = -51.0875 E_bond = 36.2414 E_angle = 57.2289
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.4273
+E_coul = -20.1304 E_long = 0.0000 Press = -7078.2331
+---------------- Step 12400 ----- CPU = 11.0538 (sec) ----------------
+TotEng = 17.0466 KinEng = 75.5686 Temp = 79.4724
+PotEng = -58.5219 E_bond = 47.0762 E_angle = 61.8749
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.2191
+E_coul = -44.2539 E_long = 0.0000 Press = 4849.9737
+---------------- Step 12800 ----- CPU = 11.3922 (sec) ----------------
+TotEng = 64.6633 KinEng = 83.0598 Temp = 87.3506
+PotEng = -18.3965 E_bond = 51.8843 E_angle = 50.4083
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.1442
+E_coul = 1.4550 E_long = 0.0000 Press = -9548.9665
+---------------- Step 13200 ----- CPU = 11.7554 (sec) ----------------
+TotEng = 57.5640 KinEng = 80.0560 Temp = 84.1916
+PotEng = -22.4920 E_bond = 48.4092 E_angle = 51.4887
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.2464
+E_coul = 1.8566 E_long = 0.0000 Press = 5135.4480
+---------------- Step 13600 ----- CPU = 12.0955 (sec) ----------------
+TotEng = 43.5470 KinEng = 69.7284 Temp = 73.3305
+PotEng = -26.1814 E_bond = 42.1434 E_angle = 59.5896
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.8195
+E_coul = -4.0949 E_long = 0.0000 Press = -8476.4457
+---------------- Step 14000 ----- CPU = 12.4476 (sec) ----------------
+TotEng = 41.3759 KinEng = 89.9666 Temp = 94.6142
+PotEng = -48.5907 E_bond = 34.3546 E_angle = 49.1086
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.2750
+E_coul = -8.7788 E_long = 0.0000 Press = 4085.6464
+---------------- Step 14400 ----- CPU = 12.7764 (sec) ----------------
+TotEng = 54.4717 KinEng = 99.1889 Temp = 104.3129
+PotEng = -44.7171 E_bond = 25.7526 E_angle = 56.8031
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.7505
+E_coul = -2.5223 E_long = 0.0000 Press = -6404.7229
+---------------- Step 14800 ----- CPU = 13.1132 (sec) ----------------
+TotEng = 67.9923 KinEng = 106.9045 Temp = 112.4271
+PotEng = -38.9122 E_bond = 19.5887 E_angle = 54.4956
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.3151
+E_coul = 10.3187 E_long = 0.0000 Press = 2615.2737
+---------------- Step 15200 ----- CPU = 13.4504 (sec) ----------------
+TotEng = 34.7478 KinEng = 111.2378 Temp = 116.9843
+PotEng = -76.4900 E_bond = 15.2066 E_angle = 54.5391
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.0515
+E_coul = -21.1842 E_long = 0.0000 Press = -3956.6690
+---------------- Step 15600 ----- CPU = 13.7857 (sec) ----------------
+TotEng = 56.6858 KinEng = 110.5329 Temp = 116.2429
+PotEng = -53.8471 E_bond = 14.3130 E_angle = 52.3542
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.2744
+E_coul = 4.7600 E_long = 0.0000 Press = 949.5732
+---------------- Step 16000 ----- CPU = 14.1284 (sec) ----------------
+TotEng = 37.1621 KinEng = 97.3270 Temp = 102.3549
+PotEng = -60.1649 E_bond = 18.7666 E_angle = 57.3064
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.0900
+E_coul = -10.1478 E_long = 0.0000 Press = -3245.2489
+---------------- Step 16400 ----- CPU = 14.4627 (sec) ----------------
+TotEng = 10.6127 KinEng = 93.6708 Temp = 98.5097
+PotEng = -83.0581 E_bond = 24.4267 E_angle = 49.1525
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.6512
+E_coul = -29.9861 E_long = 0.0000 Press = 523.1323
+---------------- Step 16800 ----- CPU = 14.8091 (sec) ----------------
+TotEng = 12.0171 KinEng = 89.2457 Temp = 93.8560
+PotEng = -77.2286 E_bond = 33.0211 E_angle = 48.9916
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -127.2463
+E_coul = -31.9949 E_long = 0.0000 Press = -4534.9670
+---------------- Step 17200 ----- CPU = 15.1486 (sec) ----------------
+TotEng = 47.3852 KinEng = 78.7926 Temp = 82.8629
+PotEng = -31.4074 E_bond = 40.3492 E_angle = 59.8656
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.0972
+E_coul = -6.5249 E_long = 0.0000 Press = 512.0533
+---------------- Step 17600 ----- CPU = 15.4930 (sec) ----------------
+TotEng = 45.2541 KinEng = 87.7150 Temp = 92.2462
+PotEng = -42.4609 E_bond = 43.7709 E_angle = 50.6893
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.2937
+E_coul = -11.6273 E_long = 0.0000 Press = -3386.9550
+---------------- Step 18000 ----- CPU = 15.8395 (sec) ----------------
+TotEng = 83.6710 KinEng = 86.1246 Temp = 90.5738
+PotEng = -2.4536 E_bond = 42.9241 E_angle = 51.0935
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.7207
+E_coul = 28.2495 E_long = 0.0000 Press = -985.7356
+---------------- Step 18400 ----- CPU = 16.1756 (sec) ----------------
+TotEng = 59.6124 KinEng = 82.2018 Temp = 86.4483
+PotEng = -22.5894 E_bond = 36.4556 E_angle = 54.2006
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.3286
+E_coul = 12.0829 E_long = 0.0000 Press = -1417.9972
+---------------- Step 18800 ----- CPU = 16.4965 (sec) ----------------
+TotEng = 15.4867 KinEng = 88.1411 Temp = 92.6944
+PotEng = -72.6544 E_bond = 29.2783 E_angle = 49.2918
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.3431
+E_coul = -24.8814 E_long = 0.0000 Press = -2257.4645
+---------------- Step 19200 ----- CPU = 16.8589 (sec) ----------------
+TotEng = 55.5818 KinEng = 98.6828 Temp = 103.7807
+PotEng = -43.1010 E_bond = 24.8923 E_angle = 50.6418
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.6538
+E_coul = 8.0186 E_long = 0.0000 Press = -500.3149
+---------------- Step 19600 ----- CPU = 17.2070 (sec) ----------------
+TotEng = 58.5285 KinEng = 105.0856 Temp = 110.5142
+PotEng = -46.5571 E_bond = 22.0652 E_angle = 55.1384
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.4972
+E_coul = 1.7366 E_long = 0.0000 Press = -2286.4077
+---------------- Step 20000 ----- CPU = 17.5303 (sec) ----------------
+TotEng = 51.9565 KinEng = 106.0777 Temp = 111.5576
+PotEng = -54.1212 E_bond = 21.2868 E_angle = 54.1942
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.9153
+E_coul = -4.6868 E_long = 0.0000 Press = -83.2711
+---------------- Step 20400 ----- CPU = 17.8546 (sec) ----------------
+TotEng = 34.3922 KinEng = 101.0332 Temp = 106.2525
+PotEng = -66.6410 E_bond = 22.9451 E_angle = 53.0179
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.1167
+E_coul = -18.4874 E_long = 0.0000 Press = -2087.2331
+---------------- Step 20800 ----- CPU = 18.2132 (sec) ----------------
+TotEng = 12.8990 KinEng = 97.1691 Temp = 102.1888
+PotEng = -84.2701 E_bond = 26.9705 E_angle = 50.7887
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.0775
+E_coul = -35.9518 E_long = 0.0000 Press = -1028.9644
+---------------- Step 21200 ----- CPU = 18.5385 (sec) ----------------
+TotEng = 18.8081 KinEng = 87.4707 Temp = 91.9893
+PotEng = -68.6626 E_bond = 30.7124 E_angle = 52.3803
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.6567
+E_coul = -27.0985 E_long = 0.0000 Press = -1853.9654
+---------------- Step 21600 ----- CPU = 18.8795 (sec) ----------------
+TotEng = 74.1686 KinEng = 91.9218 Temp = 96.6704
+PotEng = -17.7532 E_bond = 35.3995 E_angle = 51.7526
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.3490
+E_coul = 21.4437 E_long = 0.0000 Press = -939.4655
+---------------- Step 22000 ----- CPU = 19.2381 (sec) ----------------
+TotEng = 53.5821 KinEng = 88.2069 Temp = 92.7636
+PotEng = -34.6248 E_bond = 40.5827 E_angle = 56.5240
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.5159
+E_coul = -6.2156 E_long = 0.0000 Press = -1947.4447
+---------------- Step 22400 ----- CPU = 19.5919 (sec) ----------------
+TotEng = 45.7116 KinEng = 92.0966 Temp = 96.8543
+PotEng = -46.3851 E_bond = 39.3320 E_angle = 50.0335
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.1416
+E_coul = -11.6090 E_long = 0.0000 Press = -314.4115
+---------------- Step 22800 ----- CPU = 19.9254 (sec) ----------------
+TotEng = 81.3846 KinEng = 86.5596 Temp = 91.0312
+PotEng = -5.1750 E_bond = 35.5523 E_angle = 54.3918
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.4007
+E_coul = 31.2816 E_long = 0.0000 Press = -2572.0254
+---------------- Step 23200 ----- CPU = 20.2627 (sec) ----------------
+TotEng = 84.6715 KinEng = 89.1595 Temp = 93.7654
+PotEng = -4.4880 E_bond = 31.8909 E_angle = 51.2488
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.8467
+E_coul = 38.2191 E_long = 0.0000 Press = 461.1709
+---------------- Step 23600 ----- CPU = 20.6060 (sec) ----------------
+TotEng = 54.4986 KinEng = 96.0848 Temp = 101.0485
+PotEng = -41.5862 E_bond = 30.2495 E_angle = 48.7962
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.2083
+E_coul = 4.5764 E_long = 0.0000 Press = -3044.2266
+---------------- Step 24000 ----- CPU = 20.9660 (sec) ----------------
+TotEng = 69.7936 KinEng = 103.7347 Temp = 109.0935
+PotEng = -33.9410 E_bond = 28.6196 E_angle = 56.3286
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.9842
+E_coul = 5.0949 E_long = 0.0000 Press = 242.6720
+---------------- Step 24400 ----- CPU = 21.3033 (sec) ----------------
+TotEng = 85.1491 KinEng = 101.5851 Temp = 106.8329
+PotEng = -16.4360 E_bond = 25.7522 E_angle = 58.5159
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.1170
+E_coul = 24.4128 E_long = 0.0000 Press = -1855.3463
+---------------- Step 24800 ----- CPU = 21.6239 (sec) ----------------
+TotEng = 93.5548 KinEng = 102.2553 Temp = 107.5377
+PotEng = -8.7004 E_bond = 24.6578 E_angle = 49.5337
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.1933
+E_coul = 41.3013 E_long = 0.0000 Press = -475.7482
+---------------- Step 25200 ----- CPU = 21.9664 (sec) ----------------
+TotEng = 7.0409 KinEng = 97.2002 Temp = 102.2215
+PotEng = -90.1593 E_bond = 25.3643 E_angle = 51.6530
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.7309
+E_coul = -41.4457 E_long = 0.0000 Press = -2155.4347
+---------------- Step 25600 ----- CPU = 22.3139 (sec) ----------------
+TotEng = 39.7184 KinEng = 96.0188 Temp = 100.9791
+PotEng = -56.3005 E_bond = 27.2856 E_angle = 52.9207
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.7164
+E_coul = -10.7903 E_long = 0.0000 Press = -832.7875
+---------------- Step 26000 ----- CPU = 22.6850 (sec) ----------------
+TotEng = 61.1333 KinEng = 95.6488 Temp = 100.5899
+PotEng = -34.5155 E_bond = 31.7648 E_angle = 54.5217
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.7771
+E_coul = 1.9752 E_long = 0.0000 Press = -2079.9828
+---------------- Step 26400 ----- CPU = 23.0280 (sec) ----------------
+TotEng = 114.8058 KinEng = 97.1211 Temp = 102.1383
+PotEng = 17.6847 E_bond = 35.1859 E_angle = 54.4886
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.2319
+E_coul = 51.2421 E_long = 0.0000 Press = -184.3327
+---------------- Step 26800 ----- CPU = 23.3624 (sec) ----------------
+TotEng = 63.9390 KinEng = 93.1037 Temp = 97.9134
+PotEng = -29.1647 E_bond = 34.9967 E_angle = 54.5678
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.0826
+E_coul = 4.3534 E_long = 0.0000 Press = -1626.8641
+---------------- Step 27200 ----- CPU = 23.7039 (sec) ----------------
+TotEng = 58.8374 KinEng = 93.9759 Temp = 98.8306
+PotEng = -35.1385 E_bond = 33.4834 E_angle = 53.5237
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.4896
+E_coul = 2.3441 E_long = 0.0000 Press = -1527.2921
+---------------- Step 27600 ----- CPU = 24.0273 (sec) ----------------
+TotEng = 102.9351 KinEng = 94.1810 Temp = 99.0463
+PotEng = 8.7541 E_bond = 31.5271 E_angle = 51.3277
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.3642
+E_coul = 49.2635 E_long = 0.0000 Press = -911.0035
+---------------- Step 28000 ----- CPU = 24.3553 (sec) ----------------
+TotEng = 45.0390 KinEng = 94.2425 Temp = 99.1110
+PotEng = -49.2035 E_bond = 29.0014 E_angle = 53.6353
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.7625
+E_coul = -8.0777 E_long = 0.0000 Press = -2332.2739
+---------------- Step 28400 ----- CPU = 24.7056 (sec) ----------------
+TotEng = 55.4348 KinEng = 95.3640 Temp = 100.2904
+PotEng = -39.9292 E_bond = 29.3837 E_angle = 57.9325
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.8964
+E_coul = -2.3490 E_long = 0.0000 Press = -271.6186
+---------------- Step 28800 ----- CPU = 25.0745 (sec) ----------------
+TotEng = 80.0181 KinEng = 109.7436 Temp = 115.4129
+PotEng = -29.7255 E_bond = 31.0282 E_angle = 49.3448
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.0552
+E_coul = 13.9566 E_long = 0.0000 Press = -2742.9954
+---------------- Step 29200 ----- CPU = 25.4221 (sec) ----------------
+TotEng = 48.0236 KinEng = 102.6473 Temp = 107.9499
+PotEng = -54.6236 E_bond = 28.8935 E_angle = 55.8091
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.8700
+E_coul = -15.4562 E_long = 0.0000 Press = -735.3395
+---------------- Step 29600 ----- CPU = 25.7708 (sec) ----------------
+TotEng = 75.7024 KinEng = 90.8370 Temp = 95.5296
+PotEng = -15.1346 E_bond = 27.1246 E_angle = 57.2192
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.7200
+E_coul = 23.2415 E_long = 0.0000 Press = -1532.0223
+---------------- Step 30000 ----- CPU = 26.1263 (sec) ----------------
+TotEng = 53.0461 KinEng = 101.6843 Temp = 106.9372
+PotEng = -48.6383 E_bond = 27.8960 E_angle = 48.1070
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.1177
+E_coul = -0.5236 E_long = 0.0000 Press = -1392.6149
+---------------- Step 30400 ----- CPU = 26.4808 (sec) ----------------
+TotEng = 34.5094 KinEng = 94.6742 Temp = 99.5650
+PotEng = -60.1648 E_bond = 29.7951 E_angle = 55.7109
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.2666
+E_coul = -22.4042 E_long = 0.0000 Press = -1872.7857
+---------------- Step 30800 ----- CPU = 26.8414 (sec) ----------------
+TotEng = 23.2127 KinEng = 94.8882 Temp = 99.7900
+PotEng = -71.6755 E_bond = 32.0747 E_angle = 56.0408
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.6811
+E_coul = -36.1099 E_long = 0.0000 Press = -877.7144
+---------------- Step 31200 ----- CPU = 27.1751 (sec) ----------------
+TotEng = 62.0737 KinEng = 96.9569 Temp = 101.9656
+PotEng = -34.8832 E_bond = 32.4079 E_angle = 54.4631
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.3434
+E_coul = 2.5892 E_long = 0.0000 Press = -2666.5694
+---------------- Step 31600 ----- CPU = 27.5615 (sec) ----------------
+TotEng = 68.3689 KinEng = 90.3518 Temp = 95.0193
+PotEng = -21.9829 E_bond = 31.0736 E_angle = 55.2254
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.6952
+E_coul = 16.4133 E_long = 0.0000 Press = -70.1873
+---------------- Step 32000 ----- CPU = 27.8908 (sec) ----------------
+TotEng = 54.6441 KinEng = 86.6559 Temp = 91.1325
+PotEng = -32.0118 E_bond = 32.2763 E_angle = 53.0152
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.8078
+E_coul = 7.5045 E_long = 0.0000 Press = -3190.2712
+---------------- Step 32400 ----- CPU = 28.2184 (sec) ----------------
+TotEng = 35.4503 KinEng = 92.7189 Temp = 97.5087
+PotEng = -57.2686 E_bond = 32.4255 E_angle = 51.6757
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.8859
+E_coul = -15.4840 E_long = 0.0000 Press = 14.1714
+---------------- Step 32800 ----- CPU = 28.5461 (sec) ----------------
+TotEng = 84.0548 KinEng = 98.7362 Temp = 103.8368
+PotEng = -14.6814 E_bond = 32.2060 E_angle = 55.6328
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -126.1205
+E_coul = 23.6003 E_long = 0.0000 Press = -2525.3295
+---------------- Step 33200 ----- CPU = 28.8781 (sec) ----------------
+TotEng = 76.0892 KinEng = 97.3737 Temp = 102.4039
+PotEng = -21.2845 E_bond = 31.5745 E_angle = 56.6062
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.4253
+E_coul = 14.9600 E_long = 0.0000 Press = -970.4219
+---------------- Step 33600 ----- CPU = 29.2547 (sec) ----------------
+TotEng = 37.1306 KinEng = 101.2986 Temp = 106.5316
+PotEng = -64.1680 E_bond = 29.7645 E_angle = 50.8043
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.1767
+E_coul = -19.5602 E_long = 0.0000 Press = -869.9090
+---------------- Step 34000 ----- CPU = 29.5944 (sec) ----------------
+TotEng = 85.7091 KinEng = 97.3173 Temp = 102.3447
+PotEng = -11.6082 E_bond = 28.3767 E_angle = 54.1377
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.6472
+E_coul = 31.5246 E_long = 0.0000 Press = -2639.3492
+---------------- Step 34400 ----- CPU = 29.9413 (sec) ----------------
+TotEng = 67.5595 KinEng = 94.4522 Temp = 99.3315
+PotEng = -26.8927 E_bond = 27.2311 E_angle = 54.8865
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.3991
+E_coul = 16.3889 E_long = 0.0000 Press = 236.0770
+---------------- Step 34800 ----- CPU = 30.2791 (sec) ----------------
+TotEng = 64.0570 KinEng = 93.5031 Temp = 98.3333
+PotEng = -29.4460 E_bond = 27.7578 E_angle = 53.4467
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.4876
+E_coul = 13.8370 E_long = 0.0000 Press = -2796.4810
+---------------- Step 35200 ----- CPU = 30.6144 (sec) ----------------
+TotEng = 52.5096 KinEng = 99.3347 Temp = 104.4662
+PotEng = -46.8251 E_bond = 31.3960 E_angle = 53.0171
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.5049
+E_coul = -5.7331 E_long = 0.0000 Press = -312.3056
+---------------- Step 35600 ----- CPU = 30.9467 (sec) ----------------
+TotEng = 55.2287 KinEng = 98.8514 Temp = 103.9580
+PotEng = -43.6227 E_bond = 33.7395 E_angle = 56.5296
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.6084
+E_coul = -9.2834 E_long = 0.0000 Press = -2295.0989
+---------------- Step 36000 ----- CPU = 31.3084 (sec) ----------------
+TotEng = 58.3039 KinEng = 96.7304 Temp = 101.7274
+PotEng = -38.4265 E_bond = 32.2131 E_angle = 53.2930
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.1868
+E_coul = 1.2543 E_long = 0.0000 Press = -636.3713
+---------------- Step 36400 ----- CPU = 31.6390 (sec) ----------------
+TotEng = 58.9168 KinEng = 90.5947 Temp = 95.2747
+PotEng = -31.6779 E_bond = 31.9672 E_angle = 52.4027
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.3364
+E_coul = 8.2886 E_long = 0.0000 Press = -2103.3573
+---------------- Step 36800 ----- CPU = 31.9615 (sec) ----------------
+TotEng = 77.3577 KinEng = 90.7086 Temp = 95.3945
+PotEng = -13.3509 E_bond = 31.0212 E_angle = 53.9452
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.9947
+E_coul = 25.6774 E_long = 0.0000 Press = -392.0494
+---------------- Step 37200 ----- CPU = 32.2864 (sec) ----------------
+TotEng = 71.6826 KinEng = 94.3317 Temp = 99.2048
+PotEng = -22.6491 E_bond = 30.8669 E_angle = 54.2711
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -125.0808
+E_coul = 17.2938 E_long = 0.0000 Press = -2369.0031
+---------------- Step 37600 ----- CPU = 32.6611 (sec) ----------------
+TotEng = 92.0474 KinEng = 95.0937 Temp = 100.0062
+PotEng = -3.0463 E_bond = 30.2147 E_angle = 56.7648
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.9080
+E_coul = 33.8821 E_long = 0.0000 Press = -326.9765
+---------------- Step 38000 ----- CPU = 32.9884 (sec) ----------------
+TotEng = 50.6508 KinEng = 103.7242 Temp = 109.0826
+PotEng = -53.0734 E_bond = 31.5169 E_angle = 57.2206
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.9459
+E_coul = -18.8650 E_long = 0.0000 Press = -2170.6810
+---------------- Step 38400 ----- CPU = 33.3128 (sec) ----------------
+TotEng = 115.3018 KinEng = 99.9657 Temp = 105.1299
+PotEng = 15.3360 E_bond = 31.2700 E_angle = 57.8841
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -121.3101
+E_coul = 47.4920 E_long = 0.0000 Press = -245.3720
+---------------- Step 38800 ----- CPU = 33.6387 (sec) ----------------
+TotEng = 80.9014 KinEng = 98.6717 Temp = 103.7690
+PotEng = -17.7703 E_bond = 29.2469 E_angle = 53.2797
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -123.8684
+E_coul = 23.5715 E_long = 0.0000 Press = -1396.4733
+---------------- Step 39200 ----- CPU = 33.9688 (sec) ----------------
+TotEng = 66.0339 KinEng = 101.5567 Temp = 106.8031
+PotEng = -35.5228 E_bond = 29.3753 E_angle = 47.1000
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.2499
+E_coul = 12.2518 E_long = 0.0000 Press = -2080.1990
+---------------- Step 39600 ----- CPU = 34.3018 (sec) ----------------
+TotEng = 51.4093 KinEng = 89.1486 Temp = 93.7540
+PotEng = -37.7393 E_bond = 30.1697 E_angle = 56.4480
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -122.4962
+E_coul = -1.8608 E_long = 0.0000 Press = -598.5399
+---------------- Step 40000 ----- CPU = 34.6790 (sec) ----------------
+TotEng = 79.0196 KinEng = 98.8666 Temp = 103.9740
+PotEng = -19.8470 E_bond = 31.8973 E_angle = 54.5258
+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -124.7754
+E_coul = 18.5052 E_long = 0.0000 Press = -1236.6744
+Loop time of 34.6791 on 6 procs for 40000 steps with 320 atoms
-Pair time (%) = 125.63 (95.304)
-Bond time (%) = 2.0609 (1.56341)
-Neigh time (%) = 1.68554 (1.27867)
-Comm time (%) = 1.62898 (1.23576)
-Outpt time (%) = 0.0973997 (0.0738882)
-Other time (%) = 0.717503 (0.544303)
+Performance: 24.914 ns/day, 0.963 hours/ns, 1153.433 timesteps/s
+86.7% CPU use with 6 MPI tasks x no OpenMP threads
-Nlocal: 320 ave 320 max 320 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 6149 ave 6149 max 6149 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 134624 ave 134624 max 134624 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 21.257 | 22.323 | 24.04 | 25.6 | 64.37
+Bond | 0.2829 | 0.32479 | 0.36709 | 5.2 | 0.94
+Neigh | 0.23528 | 0.23712 | 0.23931 | 0.3 | 0.68
+Comm | 9.3327 | 11.038 | 12.13 | 36.7 | 31.83
+Output | 0.03853 | 0.038912 | 0.040681 | 0.4 | 0.11
+Modify | 0.39091 | 0.45875 | 0.51366 | 6.2 | 1.32
+Other | | 0.258 | | | 0.74
-Total # of neighbors = 134624
-Ave neighs/atom = 420.7
+Nlocal: 53.3333 ave 64 max 48 min
+Histogram: 2 0 2 0 0 1 0 0 0 1
+Nghost: 3871 ave 3909 max 3824 min
+Histogram: 1 0 1 0 1 1 0 0 0 2
+Neighs: 22383 ave 25722 max 19207 min
+Histogram: 1 0 1 0 1 1 1 0 0 1
+
+Total # of neighbors = 134298
+Ave neighs/atom = 419.681
Ave special neighs/atom = 4
-Neighbor list builds = 267
+Neighbor list builds = 182
Dangerous builds = 0
# keep a restart of this, too.
@@ -538,3 +548,4 @@ write_restart 64xmethane-nvt.restart
# this still has not been relaxed for pressure,
# but it should be pretty close.
+Total wall time: 0:00:34
diff --git a/test/examples/methane/log.64xmethane-nvt-thermo_style_one b/test/examples/methane/log.64xmethane-nvt-thermo_style_one
index 22cf17a..36ec5d0 100644
--- a/test/examples/methane/log.64xmethane-nvt-thermo_style_one
+++ b/test/examples/methane/log.64xmethane-nvt-thermo_style_one
@@ -4,134 +4,145 @@ run 40000
Neighbor list info ...
1 neighbor list requests
update every 10 steps, delay 20 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13.5
-Memory usage per processor = 8.69091 Mbytes
+ ghost atom cutoff = 13.5
+ binsize = 6.75 -> bins = 3 3 3
+Memory usage per processor = 8.51606 Mbytes
Step Temp E_pair E_mol TotEng Press
- 0 99.699704 -154.31804 64.495298 4.9795486 -2841.6646
- 400 102.18008 -108.61436 64.261231 52.807704 1848.4216
- 800 101.51832 -105.12539 70.798761 62.204945 -3501.2843
- 1200 104.85855 -125.10775 71.516302 46.116281 2415.9461
- 1600 96.998043 -72.911294 72.25123 91.573281 -2292.6491
- 2000 95.938372 -76.6826 70.169155 84.712282 1918.1434
- 2400 97.295782 -78.576027 65.24482 79.185251 -2682.637
- 2800 92.047695 -110.74159 70.759982 47.544561 1379.9204
- 3200 104.22842 -133.99502 67.493589 32.607118 -1878.2391
- 3600 104.14393 -123.51587 64.550715 40.063054 6.1760784
- 4000 97.00878 -116.56418 68.483775 44.163144 -347.66766
- 4400 106.6057 -120.26843 62.04236 43.142988 -276.41202
- 4800 99.914697 -150.32594 65.992843 10.673632 -911.67942
- 5200 100.75587 -106.88989 65.507164 54.423857 84.474243
- 5600 101.14823 -90.82177 68.58507 73.942964 -877.28658
- 6000 93.955341 -110.74374 66.609048 45.205412 128.78652
- 6400 92.628111 -142.48014 67.375654 12.973585 -1224.4211
- 6800 99.997558 -118.38321 71.011129 47.713433 -98.836739
- 7200 100.9698 -122.71741 70.639805 43.932398 -1904.4399
- 7600 102.55287 -110.72499 66.646883 53.4372 1079.5817
- 8000 93.677695 -83.872187 65.02356 70.22747 -2345.9626
- 8400 94.859755 -120.29717 61.826658 31.729583 1959.1458
- 8800 104.04226 -139.26191 64.499009 24.16864 -3445.9056
- 9200 105.12357 -112.93962 63.900579 50.920695 2728.6099
- 9600 103.85797 -131.40842 63.694627 31.042516 -2217.6048
- 10000 102.55478 -100.44134 62.895104 59.97089 1160.2464
- 10400 89.532572 -137.32443 64.230612 12.040771 -1817.1604
- 10800 91.250686 -99.573248 63.359597 50.554656 299.67453
- 11200 95.594096 -94.748602 68.811018 64.960778 -1134.0614
- 11600 96.717639 -132.79416 69.989453 29.16201 -326.87941
- 12000 104.68771 -140.9818 68.033429 26.596911 -1024.214
- 12400 96.705023 -159.66143 67.722352 0.01563768 -1383.566
- 12800 97.054258 -172.894 63.253619 -17.353581 -535.80475
- 13200 98.9447 -113.16096 60.55471 41.478127 -2006.2046
- 13600 105.05882 -88.317811 68.08306 79.663412 782.94479
- 14000 107.36993 -142.64294 64.046473 23.499277 -1927.1424
- 14400 99.755223 -119.3447 65.15548 40.665865 808.81671
- 14800 94.041944 -137.23279 67.211431 19.401099 -1963.5381
- 15200 99.100319 -131.61121 60.692958 23.314099 105.21605
- 15600 102.87938 -86.855016 70.411768 81.38253 -1168.2347
- 16000 102.33545 -103.12103 72.060137 66.247682 444.81666
- 16400 102.27673 -70.938622 67.364955 93.679063 -1662.956
- 16800 96.547798 -81.196617 67.380217 77.988816 1123.4637
- 17200 103.49411 -121.40354 63.501753 40.508532 -2646.5471
- 17600 100.13108 -87.846155 66.561861 73.928186 1006.724
- 18000 108.38479 -121.03553 65.405074 47.430298 -1354.5026
- 18400 113.0929 -80.527038 65.453099 92.463656 -611.50934
- 18800 99.133015 -80.010975 66.5225 80.774968 488.76731
- 19200 102.30238 -130.38354 60.357367 27.250949 -2394.376
- 19600 96.790744 -129.10804 67.069653 29.997842 1105.6819
- 20000 105.16683 -118.17687 65.455216 47.279209 -1647.8289
- 20400 105.70698 -90.625193 70.698969 80.58826 410.2422
- 20800 103.53984 -120.79658 67.834178 45.49139 -977.97868
- 21200 101.43154 -101.56922 66.527999 61.407843 -160.46637
- 21600 98.670006 -126.5834 69.109206 36.348979 -326.73021
- 22000 97.953943 -94.391435 64.079088 62.829942 -615.34146
- 22400 96.011555 -120.61994 66.705285 37.38066 -193.22166
- 22800 102.39627 -136.39615 65.466675 26.436925 -884.32994
- 23200 107.82018 -125.42796 67.117198 44.213115 -1300.4477
- 23600 102.73695 -137.18586 67.252953 27.757447 641.48035
- 24000 96.460847 -130.94495 63.38271 24.160292 -1791.2607
- 24400 93.796128 -128.00562 66.260634 27.443723 873.89034
- 24800 97.353953 -88.444384 65.413912 69.541299 -1871.9361
- 25200 97.091705 -72.044164 68.948627 89.226868 1280.3854
- 25600 98.648844 -101.58799 69.181915 61.39698 -1381.2537
- 26000 100.18179 -113.04929 70.844246 53.055655 322.01702
- 26400 100.74179 -104.51281 65.785089 57.065472 -862.08064
- 26800 90.111333 -140.38641 64.022143 9.3206518 -1640.9138
- 27200 93.312795 -79.845805 65.409942 74.293259 1708.28
- 27600 102.23172 -106.33538 64.085536 54.960091 -2880.6641
- 28000 104.37293 -132.5739 67.313593 33.985652 2121.8475
- 28400 104.29906 -100.21983 63.724249 62.680139 -3296.3716
- 28800 94.003175 -122.52092 64.940063 31.804732 2161.5287
- 29200 94.690933 -107.85189 60.393659 42.581332 -3090.7786
- 29600 100.45435 -106.02294 65.173795 54.670729 1118.3437
- 30000 95.933737 -106.07038 73.00091 58.151849 -2084.8456
- 30400 103.68687 -143.55908 65.248786 20.283316 501.20335
- 30800 97.692654 -138.68435 68.825851 23.035334 -1481.6139
- 31200 93.87282 -67.819013 64.431207 85.873831 770.99042
- 31600 99.300147 -131.38177 64.693462 27.734055 -708.48547
- 32000 108.07854 -118.32754 66.398747 50.840756 63.553384
- 32400 101.28547 -80.220498 70.990371 87.080037 -879.064
- 32800 101.25503 -142.74593 65.741528 19.276815 -212.82716
- 33200 97.691616 -112.33942 65.6407 46.194124 -1766.6266
- 33600 98.92508 -80.130148 66.951634 80.887209 556.92298
- 34000 100.03798 -108.23665 67.279003 54.166304 -1814.8718
- 34400 99.722709 -78.827618 66.909952 82.906505 1165.8056
- 34800 103.63061 -96.346199 63.358837 65.552749 -1107.3729
- 35200 101.8862 -102.27943 67.786509 62.388464 -302.68667
- 35600 100.13402 -127.74167 64.224915 31.698523 82.545283
- 36000 95.371028 -140.54681 62.893418 13.032857 -2067.3795
- 36400 94.414731 -55.311766 62.651462 97.116625 1175.4557
- 36800 98.210629 -78.11667 67.874187 83.143884 -2768.3386
- 37200 104.41074 -74.965133 66.733494 91.050276 2618.9021
- 37600 102.60834 -118.49539 67.997417 47.070082 -3807.4432
- 38000 98.134676 -119.73954 68.111463 41.686068 3065.6292
- 38400 94.150428 -106.43544 63.828484 46.91865 -3758.2934
- 38800 98.217332 -128.75227 62.694161 27.334629 2640.2861
- 39200 98.074978 -84.579023 68.094849 76.773204 -3198.9899
- 39600 102.11461 -132.45673 64.385846 29.027687 1515.9944
- 40000 97.92377 -130.67506 67.384102 29.822642 -2705.14
-Loop time of 122.595 on 1 procs for 40000 steps with 320 atoms
+ 0 0 100.26402 136.55858 236.82259 23932.721
+ 400 42.170619 211.50173 98.834284 350.43515 -19954.362
+ 800 80.98602 137.51745 96.410487 310.93579 22799.821
+ 1200 63.638898 79.147382 126.70958 266.36981 -22688.205
+ 1600 125.03824 8.3936932 72.58377 199.87363 24872.686
+ 2000 132.65412 100.54512 78.666633 305.3497 -25280.813
+ 2400 68.74818 86.737691 117.79044 269.89929 25404.029
+ 2800 106.62011 -124.51222 94.016299 70.886839 -23779.763
+ 3200 81.924583 101.55636 94.586469 274.04315 20030.528
+ 3600 38.776859 -18.457174 160.39324 178.80814 -16121.888
+ 4000 73.251026 -25.261953 116.57599 160.96685 14829.442
+ 4400 95.448747 78.798674 98.369795 267.92862 -10754.85
+ 4800 74.531106 9.1821255 125.62008 205.67223 11443.604
+ 5200 113.23379 -18.137598 76.483186 166.01716 -6850.2391
+ 5600 161.66144 -9.9936109 34.552103 178.27887 6950.5199
+ 6000 109.12102 42.411255 73.381982 219.55406 -5079.5277
+ 6400 114.18323 45.006738 69.912331 223.49344 6952.5685
+ 6800 140.09315 -29.36111 49.095048 152.94549 -5687.3146
+ 7200 77.017167 -100.03116 115.32741 88.530215 1809.3423
+ 7600 82.146728 -157.61424 107.79292 28.290237 -620.8975
+ 8000 91.620752 -170.47805 86.869654 3.5117938 -6791.187
+ 8400 61.279764 -157.82824 118.91458 19.355949 4329.6396
+ 8800 77.861735 -182.60601 107.05166 -1.5173115 -9227.9846
+ 9200 109.16809 -146.58439 78.69991 35.921106 5352.4797
+ 9600 103.33272 -143.43481 91.202163 46.024204 -8911.3128
+ 10000 118.40703 -143.86319 82.85139 51.578888 5698.6657
+ 10400 132.17421 -150.23934 60.294023 35.736287 -6128.8722
+ 10800 127.5984 -115.4874 57.899096 63.742256 2473.2672
+ 11200 93.995587 -142.30798 88.083786 35.154175 -3784.5778
+ 11600 121.42086 -138.93143 63.861143 40.386186 1712.8154
+ 12000 93.06677 -144.55776 93.470278 37.407696 -7078.2331
+ 12400 79.472363 -167.47298 108.95107 17.046637 4849.9737
+ 12800 87.350598 -120.68912 102.29261 64.663281 -9548.9665
+ 13200 84.19161 -122.38986 99.897876 57.564003 5135.448
+ 13600 73.330517 -127.91434 101.73297 43.547036 -8476.4457
+ 14000 94.614208 -132.05384 83.463163 41.37593 4085.6464
+ 14400 104.31288 -127.27279 82.555669 54.471749 -6404.7229
+ 14800 112.42709 -112.99643 74.084263 67.992321 2615.2737
+ 15200 116.98429 -146.23566 69.745666 34.747844 -3956.669
+ 15600 116.24293 -120.51434 66.6672 56.685759 949.57325
+ 16000 102.35486 -136.23785 76.072977 37.162147 -3245.2489
+ 16400 98.509731 -156.63733 73.579249 10.61269 523.13227
+ 16800 93.856029 -159.24119 82.012624 12.017105 -4534.967
+ 17200 82.862943 -131.62209 100.21474 47.385231 512.05326
+ 17600 92.246236 -136.92101 94.460159 45.254103 -3386.955
+ 18000 90.573763 -96.47122 94.017617 83.671033 -985.73563
+ 18400 86.448307 -113.2457 90.656253 59.61238 -1417.9972
+ 18800 92.694425 -151.22451 78.570107 15.486727 -2257.4645
+ 19200 103.78071 -118.63515 75.534113 55.581792 -500.31491
+ 19600 110.51425 -123.76062 77.203548 58.528543 -2286.4077
+ 20000 111.55761 -129.60212 75.480943 51.956546 -83.271072
+ 20400 106.25254 -142.60405 75.963011 34.392203 -2087.2331
+ 20800 102.1888 -162.02928 77.759214 12.89905 -1028.9644
+ 21200 91.989317 -151.75523 83.09267 18.808099 -1853.9654
+ 21600 96.670417 -104.90533 87.152082 74.168563 -939.46553
+ 22000 92.76359 -131.7315 97.106726 53.582122 -1947.4447
+ 22400 96.854286 -135.75059 89.36552 45.711581 -314.41148
+ 22800 91.031169 -95.119068 89.944109 81.384613 -2572.0254
+ 23200 93.765382 -87.627677 83.139724 84.671524 461.1709
+ 23600 101.04845 -120.63195 79.045752 54.498597 -3044.2266
+ 24000 109.09352 -118.88925 84.948215 69.793637 242.67198
+ 24400 106.83291 -100.70414 84.268121 85.149091 -1855.3463
+ 24800 107.5377 -82.89201 74.191564 93.554831 -475.74819
+ 25200 102.22146 -167.17661 77.017351 7.0409222 -2155.4347
+ 25600 100.9791 -136.50673 80.20626 39.718375 -832.78753
+ 26000 100.58994 -120.80191 86.286429 61.133316 -2079.9828
+ 26400 102.13829 -71.989798 89.674461 114.80576 -184.33268
+ 26800 97.913385 -118.72923 89.564515 63.939012 -1626.8641
+ 27200 98.830635 -122.14552 87.007035 58.837429 -1527.2921
+ 27600 99.046289 -74.100659 82.85478 102.9351 -911.00352
+ 28000 99.111014 -131.8402 82.636664 45.038984 -2332.2739
+ 28400 100.29043 -127.24531 87.316114 55.434806 -271.61864
+ 28800 115.41288 -110.09863 80.37308 80.018063 -2742.9954
+ 29200 107.94994 -139.32629 84.702647 48.023621 -735.3395
+ 29600 95.529576 -99.478489 84.343846 75.702368 -1532.0223
+ 30000 106.93724 -124.64127 76.003017 53.046055 -1392.6149
+ 30400 99.565043 -145.67079 85.505953 34.509412 -1872.7857
+ 30800 99.790003 -159.79104 88.115581 23.212698 -877.71444
+ 31200 101.96558 -121.75414 86.870947 62.073673 -2666.5694
+ 31600 95.019312 -108.28189 86.299029 68.36895 -70.18726
+ 32000 91.13249 -117.30325 85.291466 54.644136 -3190.2712
+ 32400 97.508653 -141.36983 84.101207 35.450251 14.171425
+ 32800 103.83682 -102.52016 87.838726 84.054763 -2525.3295
+ 33200 102.40394 -109.46532 88.180777 76.089156 -970.42186
+ 33600 106.5316 -144.73685 80.568884 37.130638 -869.90896
+ 34000 102.34467 -94.122594 82.514369 85.709112 -2639.3492
+ 34400 99.331541 -109.01027 82.117582 67.559534 236.07704
+ 34800 98.333341 -110.65061 81.20456 64.057003 -2796.481
+ 35200 104.46624 -131.23807 84.413001 52.509624 -312.30562
+ 35600 103.958 -133.89181 90.269143 55.228749 -2295.0989
+ 36000 101.72744 -123.93254 85.506062 58.303947 -636.3713
+ 36400 95.274738 -116.0478 84.369922 58.916816 -2103.3573
+ 36800 95.394514 -98.317329 84.96643 77.357685 -392.04941
+ 37200 99.204759 -107.78707 85.13797 71.682563 -2369.0031
+ 37600 100.00616 -90.025874 86.979528 92.047356 -326.97652
+ 38000 109.08255 -141.81089 88.737444 50.650804 -2170.681
+ 38400 105.1299 -73.818057 89.1541 115.30179 -245.37205
+ 38800 103.76901 -100.29692 82.526647 80.901438 -1396.4733
+ 39200 106.80306 -111.9981 76.475305 66.033932 -2080.199
+ 39600 93.75398 -124.35702 86.617701 51.409316 -598.53989
+ 40000 103.97395 -106.27012 86.423153 79.019616 -1236.6744
+Loop time of 33.0377 on 6 procs for 40000 steps with 320 atoms
-Pair time (%) = 116.941 (95.3878)
-Bond time (%) = 1.93531 (1.57862)
-Neigh time (%) = 1.5429 (1.25853)
-Comm time (%) = 1.45484 (1.1867)
-Outpt time (%) = 0.0928471 (0.0757348)
-Other time (%) = 0.628479 (0.512647)
+Performance: 26.152 ns/day, 0.918 hours/ns, 1210.740 timesteps/s
+89.3% CPU use with 6 MPI tasks x no OpenMP threads
-Nlocal: 320 ave 320 max 320 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 6149 ave 6149 max 6149 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 134624 ave 134624 max 134624 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 20.495 | 21.705 | 23.407 | 25.9 | 65.70
+Bond | 0.27524 | 0.32203 | 0.36941 | 5.9 | 0.97
+Neigh | 0.2328 | 0.23425 | 0.23531 | 0.2 | 0.71
+Comm | 8.379 | 10.127 | 11.36 | 38.6 | 30.65
+Output | 0.028365 | 0.02857 | 0.029573 | 0.3 | 0.09
+Modify | 0.33563 | 0.37283 | 0.40583 | 3.7 | 1.13
+Other | | 0.2478 | | | 0.75
-Total # of neighbors = 134624
-Ave neighs/atom = 420.7
+Nlocal: 53.3333 ave 64 max 48 min
+Histogram: 2 0 2 0 0 1 0 0 0 1
+Nghost: 3871 ave 3909 max 3824 min
+Histogram: 1 0 1 0 1 1 0 0 0 2
+Neighs: 22383 ave 25722 max 19207 min
+Histogram: 1 0 1 0 1 1 1 0 0 1
+
+Total # of neighbors = 134298
+Ave neighs/atom = 419.681
Ave special neighs/atom = 4
-Neighbor list builds = 267
+Neighbor list builds = 182
Dangerous builds = 0
# keep a restart of this, too.
-write_restart 64xmethane-nvt.restart
+write_restart 64xmethane-nvt.v
# this still has not been relaxed for pressure,
# but it should be pretty close.
+Total wall time: 0:00:33
diff --git a/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_custom b/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_custom
new file mode 100644
index 0000000..16cf60b
--- /dev/null
+++ b/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_custom
@@ -0,0 +1,64 @@
+LAMMPS (14 May 2016)
+# input script for topotools tutorial step 2a
+units real
+boundary p p p
+atom_style full
+
+read_data data.methane
+ orthogonal box = (-8.297 -8.1455 -7.2013) to (8.3174 8.1829 7.1735)
+ 3 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 320 atoms
+ scanning bonds ...
+ 4 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ reading bonds ...
+ 256 bonds
+ reading angles ...
+ 384 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+# interaction styles
+pair_style lj/cut/coul/cut 12.0
+bond_style harmonic
+angle_style harmonic
+#dihedral_style opls
+pair_modify mix geometric tail yes
+
+# OPLS considers 1-4 interactions with 50%.
+special_bonds lj/coul 0.0 0.0 0.5
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+# force field parameters
+pair_coeff 1 1 0.066 3.5 # CT
+pair_coeff 2 2 0.03 2.5 # HC
+# the remaining parameters are inferred from mixing.
+bond_coeff 1 340.0 1.09 # CT-HC
+angle_coeff 1 33.0 107.8 # HC-CT-HC
+
+# equilibration. real methane freezes at 91K and boils at 112K
+# so we hope the force field has it as a liquid at 100K.
+timestep 0.25
+reset_timestep 0
+neighbor 1.5 bin
+neigh_modify every 10 delay 20 check yes
+thermo 400
+thermo_style custom step temp pe ke press vol density
+
+fix 2 all nvt temp 100.0 100.0 100.0
+
+# equilibration trajectory
+
+# dump 1 all dcd 400 64xmethane-nvt.dcd
+dump 1 all custom 400 64xmethane-nvt.lammpstrj id type x y z ix iy iz
+#dump_modify 1 unwrap no
+
+# output log
+log log.64xmethane-nvt-thermo_style_custom
diff --git a/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_multi b/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_multi
new file mode 100644
index 0000000..86b7fa3
--- /dev/null
+++ b/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_multi
@@ -0,0 +1,64 @@
+LAMMPS (14 May 2016)
+# input script for topotools tutorial step 2a
+units real
+boundary p p p
+atom_style full
+
+read_data data.methane
+ orthogonal box = (-8.297 -8.1455 -7.2013) to (8.3174 8.1829 7.1735)
+ 3 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 320 atoms
+ scanning bonds ...
+ 4 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ reading bonds ...
+ 256 bonds
+ reading angles ...
+ 384 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+# interaction styles
+pair_style lj/cut/coul/cut 12.0
+bond_style harmonic
+angle_style harmonic
+#dihedral_style opls
+pair_modify mix geometric tail yes
+
+# OPLS considers 1-4 interactions with 50%.
+special_bonds lj/coul 0.0 0.0 0.5
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+# force field parameters
+pair_coeff 1 1 0.066 3.5 # CT
+pair_coeff 2 2 0.03 2.5 # HC
+# the remaining parameters are inferred from mixing.
+bond_coeff 1 340.0 1.09 # CT-HC
+angle_coeff 1 33.0 107.8 # HC-CT-HC
+
+# equilibration. real methane freezes at 91K and boils at 112K
+# so we hope the force field has it as a liquid at 100K.
+timestep 0.25
+reset_timestep 0
+neighbor 1.5 bin
+neigh_modify every 10 delay 20 check yes
+thermo 400
+thermo_style multi
+
+fix 2 all nvt temp 100.0 100.0 100.0
+
+# equilibration trajectory
+
+# dump 1 all dcd 400 64xmethane-nvt.dcd
+dump 1 all custom 400 64xmethane-nvt.lammpstrj id type x y z ix iy iz
+#dump_modify 1 unwrap no
+
+# output log
+log log.64xmethane-nvt-thermo_style_multi
diff --git a/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_one b/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_one
new file mode 100644
index 0000000..7fdaae2
--- /dev/null
+++ b/test/examples/methane/mainlog.64xmethane-nvt-thermo_style_one
@@ -0,0 +1,64 @@
+LAMMPS (14 May 2016)
+# input script for topotools tutorial step 2a
+units real
+boundary p p p
+atom_style full
+
+read_data data.methane
+ orthogonal box = (-8.297 -8.1455 -7.2013) to (8.3174 8.1829 7.1735)
+ 3 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 320 atoms
+ scanning bonds ...
+ 4 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ reading bonds ...
+ 256 bonds
+ reading angles ...
+ 384 angles
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+# interaction styles
+pair_style lj/cut/coul/cut 12.0
+bond_style harmonic
+angle_style harmonic
+#dihedral_style opls
+pair_modify mix geometric tail yes
+
+# OPLS considers 1-4 interactions with 50%.
+special_bonds lj/coul 0.0 0.0 0.5
+ 4 = max # of 1-2 neighbors
+ 3 = max # of 1-3 neighbors
+ 3 = max # of 1-4 neighbors
+ 4 = max # of special neighbors
+
+# force field parameters
+pair_coeff 1 1 0.066 3.5 # CT
+pair_coeff 2 2 0.03 2.5 # HC
+# the remaining parameters are inferred from mixing.
+bond_coeff 1 340.0 1.09 # CT-HC
+angle_coeff 1 33.0 107.8 # HC-CT-HC
+
+# equilibration. real methane freezes at 91K and boils at 112K
+# so we hope the force field has it as a liquid at 100K.
+timestep 0.25
+reset_timestep 0
+neighbor 1.5 bin
+neigh_modify every 10 delay 20 check yes
+thermo 400
+thermo_style one
+
+fix 2 all nvt temp 100.0 100.0 100.0
+
+# equilibration trajectory
+
+# dump 1 all dcd 400 64xmethane-nvt.dcd
+dump 1 all custom 400 64xmethane-nvt.lammpstrj id type x y z ix iy iz
+#dump_modify 1 unwrap no
+
+# output log
+log log.64xmethane-nvt-thermo_style_one
--
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