Commit 868d449a authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Changed test case, now number_of_scf_iterations is emitted in the correct place.

parent 4bdfe7ae
......@@ -247,10 +247,6 @@ class NWChemMainParser(MainHierarchicalParser):
def onClose_x_nwchem_section_dft(self, backend, gIndex, section):
backend.addValue("electronic_structure_method", "DFT")
def onClose_x_nwchem_section_dft_scf(self, backend, gIndex, section):
backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
self.n_scf_iterations = 0
def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section):
steps = section["x_nwchem_section_geo_opt_step"]
if steps:
......@@ -358,6 +354,8 @@ class NWChemMainParser(MainHierarchicalParser):
section.add_latest_value("x_nwchem_dft_total_charge", "total_charge")
section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration")
section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change")
backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
self.n_scf_iterations = 0
return wrapper
def save_scf_data(self):
......
......@@ -15,4 +15,4 @@ dft
xc xtpss03 ctpss03
decomp
end
task dft energy
task dft gradient
......@@ -20,7 +20,7 @@ dft
xc xtpss03 ctpss03
decomp
end
task dft energy
task dft gradient
================================================================================
......@@ -63,7 +63,7 @@ task dft energy
hostname = lenovo700
program = nwchem
date = Wed Aug 17 11:48:53 2016
date = Fri Aug 19 10:18:16 2016
compiled = Mon_Feb_15_08:24:17_2016
source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
......@@ -82,10 +82,10 @@ task dft energy
Memory information
------------------
heap = 13107198 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
......@@ -384,22 +384,22 @@ task dft energy
Integral file = ./input.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 222098
Max. records in memory = 2 Max. records in file = 221881
No. of bits per label = 8 No. of bits per value = 64
Grid_pts file = ./input.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 16 Max. recs in file = 1184429
Max. records in memory = 16 Max. recs in file = 1183274
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 12.78 12777694
Heap Space remaining (MW): 12.78 12777696
Stack Space remaining (MW): 13.11 13106916
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.2
d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.1
Kinetic energy = 74.659457405067
......@@ -411,7 +411,7 @@ task dft energy
Kinetic energy = 76.266315796292
d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.3
d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.2
Kinetic energy = 76.272854580222
......@@ -419,7 +419,7 @@ task dft energy
Kinetic energy = 76.269639449749
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.3
Total DFT energy = -76.436222730188
......@@ -429,8 +429,6 @@ task dft energy
Correlation energy = -0.328011552453
Nuclear repulsion energy = 9.072821408703
d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
Numeric. integr. density = 10.000000948145
Total iterative time = 0.3s
......@@ -609,7 +607,98 @@ task dft energy
Parallel integral file used 1 records with 0 large values
Task times cpu: 0.3s wall: 0.3s
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 10
Alpha electrons : 5
Beta electrons : 5
Charge : 0
Spin multiplicity: 1
Use of symmetry is: on ; symmetry adaption is: on
Maximum number of iterations: 50
AO basis - number of functions: 25
number of shells: 14
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
TPSS metaGGA Exchange Functional 1.000
TPSS03 metaGGA Correlation Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 5.0 434
H 0.35 45 7.0 434
Grid pruning is: on
Number of quadrature shells: 94
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 50 iters 50 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
WATER 6-311G* meta-GGA XC geometry
charge = 0.00
wavefunction = closed shell
Using symmetry
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 -0.223316 0.000000 0.000000 -0.000037
2 H 1.453663 0.000000 0.893264 0.000006 0.000000 0.000018
3 H -1.453663 0.000000 0.893264 -0.000006 0.000000 0.000018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.04 |
----------------------------------------
| WALL | 0.00 | 0.04 |
----------------------------------------
Task times cpu: 0.4s wall: 0.4s
Summary of allocated global arrays
-----------------------------------
No active global arrays
......@@ -620,9 +709,9 @@ task dft energy
------------------------------
create destroy get put acc scatter gather read&inc
calls: 188 188 4676 1385 1896 0 0 413
calls: 210 210 1.11e+04 1477 1964 0 0 570
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 2.95e+06 9.53e+05 1.54e+06 0.00e+00 0.00e+00 3.30e+03
bytes total: 3.47e+06 9.88e+05 1.60e+06 0.00e+00 0.00e+00 4.56e+03
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 195000 bytes
MA_summarize_allocated_blocks: starting scan ...
......@@ -635,7 +724,7 @@ MA usage statistics:
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 2636024 22510904
maximum total bytes 2636008 22510920
maximum total K-bytes 2637 22511
maximum total M-bytes 3 23
......@@ -681,4 +770,4 @@ MA usage statistics:
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 0.3s wall: 0.3s
Total times cpu: 0.4s wall: 0.4s
......@@ -1053,9 +1053,9 @@ class TestDFTGeoOpt(unittest.TestCase):
#===============================================================================
if __name__ == '__main__':
suites = []
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTForce))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
# suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
......
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