unittest.out 24.6 KB
Newer Older
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2015-12-08 15:16:10.842
 ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM STARTED BY                                 lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                 16192
  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/gitlab/
                                           parser-cp2k/cp2kparser/tests/cp2k_2.6
                                           .2/preprocessing/variable_redifinitio
                                           n

 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
 CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
 CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
 CP2K| Input file name                                                  main.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                ../../data/BASIS_SET
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                           ../../data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        moi
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                   ENERGY_FORCE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal              8070392       8070392       8070392       8070392
 MEMORY| MemFree               1869556       1869556       1869556       1869556
 MEMORY| Buffers                752868        752868        752868        752868
 MEMORY| Cached                2692708       2692708       2692708       2692708
 MEMORY| Slab                   442104        442104        442104        442104
 MEMORY| SReclaimable           398860        398860        398860        398860
 MEMORY| MemLikelyFree         5713992       5713992       5713992       5713992


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-03
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Mixing method:                           DIRECT_P_MIXING
                        --------------------------------------------------------
                        No outer SCF

 Number of electrons:                                                          4
 Number of occupied orbitals:                                                  2
 Number of molecular orbitals:                                                 2

 Number of orbital functions:                                                 13
 Number of independent orbital functions:                                     13

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00    0.0     0.74330726        -3.7598777522 -3.76E+00
     2 P_Mix/Diag. 0.40E+00    0.0     1.18951813        -3.7551065407  4.77E-03
     3 P_Mix/Diag. 0.40E+00    0.0     1.03914579        -3.7542350804  8.71E-04
     4 P_Mix/Diag. 0.40E+00    0.0     0.95382681        -3.7545873699 -3.52E-04
     5 P_Mix/Diag. 0.40E+00    0.0     1.37569841        -3.7533070792  1.28E-03
     6 P_Mix/Diag. 0.40E+00    0.0     1.12741826        -3.7529837978  3.23E-04
     7 P_Mix/Diag. 0.40E+00    0.0     1.15161657        -3.7530998000 -1.16E-04
     8 P_Mix/Diag. 0.40E+00    0.0     1.45034931        -3.7527369992  3.63E-04
     9 P_Mix/Diag. 0.40E+00    0.0     1.36631042        -3.7526472894  8.97E-05
    10 P_Mix/Diag. 0.40E+00    0.0     1.39188371        -3.7526864466 -3.92E-05
    11 P_Mix/Diag. 0.40E+00    0.0     1.48454520        -3.7525790168  1.07E-04
    12 P_Mix/Diag. 0.40E+00    0.0     1.46699629        -3.7525600544  1.90E-05
    13 P_Mix/Diag. 0.40E+00    0.0     1.47401665        -3.7525706048 -1.06E-05
    14 P_Mix/Diag. 0.40E+00    0.0     1.49441097        -3.7525436783  2.69E-05
    15 P_Mix/Diag. 0.40E+00    0.0     1.49133752        -3.7525402694  3.41E-06
    16 P_Mix/Diag. 0.40E+00    0.0     1.49258154        -3.7525428101 -2.54E-06
    17 P_Mix/Diag. 0.40E+00    0.0     1.49656558        -3.7525367060  6.10E-06
    18 P_Mix/Diag. 0.40E+00    0.0     1.49604940        -3.7525361018  6.04E-07
    19 P_Mix/Diag. 0.40E+00    0.0     1.49623705        -3.7525366433 -5.41E-07
    20 P_Mix/Diag. 0.40E+00    0.0     1.49699133        -3.7525353383  1.31E-06
    21 P_Mix/Diag. 0.40E+00    0.0     1.49690779        -3.7525352237  1.15E-07
    22 P_Mix/Diag. 0.40E+00    0.0     1.49693294        -3.7525353226 -9.89E-08
    23 P_Mix/Diag. 0.40E+00    0.0     1.49707325        -3.7525350595  2.63E-07
    24 P_Mix/Diag. 0.40E+00    0.0     1.49706111        -3.7525350347  2.47E-08
    25 P_Mix/Diag. 0.40E+00    0.0     1.49706396        -3.7525350476 -1.28E-08
    26 P_Mix/Diag. 0.40E+00    0.0     1.49708921        -3.7525349993  4.83E-08
    27 P_Mix/Diag. 0.40E+00    0.0     1.49708809        -3.7525349930  6.32E-09
    28 P_Mix/Diag. 0.40E+00    0.0     1.49708833        -3.7525349923  6.12E-10
    29 P_Mix/Diag. 0.40E+00    0.0     1.49709250        -3.7525349853  7.02E-09
    30 P_Mix/Diag. 0.40E+00    0.0     1.49709272        -3.7525349834  1.91E-09
    31 P_Mix/Diag. 0.40E+00    0.0     1.49709273        -3.7525349820  1.45E-09
    32 P_Mix/Diag. 0.40E+00    0.0     1.49709325        -3.7525349818  1.69E-10
    33 P_Mix/Diag. 0.40E+00    0.0     1.49709346        -3.7525349811  6.57E-10
    34 P_Mix/Diag. 0.40E+00    0.0     1.49709347        -3.7525349803  8.42E-10
    35 P_Mix/Diag. 0.40E+00    0.0     1.49709345        -3.7525349808 -5.07E-10
    36 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349805  2.46E-10
    37 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349802  3.98E-10
    38 P_Mix/Diag. 0.40E+00    0.0     1.49709351        -3.7525349805 -3.34E-10
    39 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349804  9.75E-11
    40 P_Mix/Diag. 0.40E+00    0.0     1.49709357        -3.7525349802  1.76E-10
    41 P_Mix/Diag. 0.40E+00    0.0     1.49709354        -3.7525349804 -1.66E-10
    42 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  3.98E-11
    43 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  7.62E-11
    44 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -7.57E-11
    45 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  1.66E-11
    46 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  3.27E-11
    47 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -3.33E-11
    48 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  6.99E-12
    49 P_Mix/Diag. 0.40E+00    0.0     1.49709356        -3.7525349803  1.40E-11
    50 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.44E-11
    51 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.97E-12
    52 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.98E-12
    53 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -6.22E-12
    54 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.27E-12
    55 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.56E-12
    56 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.67E-12
    57 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.41E-13
    58 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.10E-12
    59 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.14E-12
    60 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.31E-13
    61 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.69E-13
    62 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.90E-13
    63 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  9.86E-14
    64 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.01E-13
    65 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.10E-13
    66 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.26E-14
    67 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.62E-14
    68 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.97E-14
    69 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-14
    70 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  3.69E-14
    71 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -3.86E-14
    72 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  7.99E-15
    73 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.60E-14
    74 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -1.73E-14
    75 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  5.33E-15
    76 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-15
    77 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -6.66E-15
    78 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-15
    79 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  2.66E-15
    80 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.66E-15
    81 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16
    82 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.78E-15
    83 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -2.22E-15
    84 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16
    85 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16
    86 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16
    87 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16
    88 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16
    89 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  1.33E-15
    90 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
    91 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16
    92 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16
    93 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
    94 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  8.88E-16
    95 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -8.88E-16
    96 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  4.44E-16
    97 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
    98 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16
    99 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803  0.00E+00
   100 P_Mix/Diag. 0.40E+00    0.0     1.49709355        -3.7525349803 -4.44E-16

  *** SCF run NOT converged ***


  Electronic density on regular grids:         -3.9998014074        0.0001985926
  Core density on regular grids:                3.9961648024       -0.0038351976
  Total charge density on r-space grids:       -0.0036366050
  Total charge density g-space grids:          -0.0036366050

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:                -10.25799242814102
  Core Hamiltonian energy:                                      1.92653566196091
  Hartree energy:                                               5.54684889362145
  Exchange-correlation energy:                                 -0.96792710775123

  Total energy:                                                -3.75253498030989

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):               -3.731585307966530


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                      CPU                  ACC      ACC%
 number of processed stacks                   101                    0       0.0
 matmuls inhomo. stacks                         0                    0       0.0
 matmuls total                                101                    0       0.0
 flops  13 x   13 x    2                    68276                    0       0.0
 flops total                                68276                    0       0.0
 marketing flops                            68276
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group                3         0.000
 MP_Bcast              102         0.000                  4.                1.53
 MP_Allreduce         1060         0.001                  8.               14.89
 MP_Sync                 2         0.000
 MP_Alltoall          2316         0.001                522.              809.55
 MP_Wait              2424         0.001
 MP_ISend              808         0.002                228.              117.71
 MP_IRecv              808         0.000                228.              377.40
 MP_Memory            2424         0.001
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 2.6.2, the CP2K developers group (2015).
 CP2K is freely available from http://www.cp2k.org/ .

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 http://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 http://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.002    0.002    0.627    0.627
 qs_forces                            1  2.0    0.000    0.000    0.597    0.597
 qs_energies_scf                      1  3.0    0.000    0.000    0.593    0.593
 scf_env_do_scf                       1  4.0    0.000    0.000    0.578    0.578
 scf_env_do_scf_inner_loop          100  5.0    0.008    0.008    0.578    0.578
 rebuild_ks_matrix                  101  7.0    0.000    0.000    0.296    0.296
 qs_ks_build_kohn_sham_matrix       101  8.0    0.005    0.005    0.296    0.296
 qs_ks_update_qs_env                100  6.0    0.001    0.001    0.295    0.295
 fft_wrap_pw1pw2                    607 10.0    0.003    0.003    0.175    0.175
 qs_rho_update_rho                  101  6.0    0.000    0.000    0.161    0.161
 calculate_rho_elec                 101  7.0    0.065    0.065    0.160    0.160
 fft_wrap_pw1pw2_30                 405 10.7    0.010    0.010    0.160    0.160
 sum_up_and_integrate               101  9.0    0.002    0.002    0.139    0.139
 integrate_v_rspace                 101 10.0    0.078    0.078    0.137    0.137
 fft3d_s                            608 12.0    0.106    0.106    0.117    0.117
 density_rs2pw                      101  8.0    0.001    0.001    0.094    0.094
 qs_vxc_create                      101  9.0    0.001    0.001    0.081    0.081
 xc_vxc_pw_create                   101 10.0    0.009    0.009    0.080    0.080
 xc_rho_set_and_dset_create         101 11.0    0.002    0.002    0.071    0.071
 xc_functional_eval                 101 12.0    0.067    0.067    0.067    0.067
 calculate_dm_sparse                100  6.0    0.000    0.000    0.063    0.063
 cp_dbcsr_plus_fm_fm_t_native       101  7.0    0.001    0.001    0.063    0.063
 potential_pw2rs                    101 11.0    0.001    0.001    0.053    0.053
 dbcsr_mm_cannon_multiply           101  8.0    0.004    0.004    0.047    0.047
 quickstep_create_force_env           1  2.0    0.000    0.000    0.027    0.027
 dbcsr_complete_redistribute        302  9.0    0.011    0.011    0.025    0.025
 copy_dbcsr_to_fm                   400  7.0    0.003    0.003    0.024    0.024
 pw_poisson_solve                   101  9.0    0.017    0.017    0.023    0.023
 pw_gather_s                        304 12.0    0.023    0.023    0.023    0.023
 pw_scatter_s                       303 12.0    0.021    0.021    0.021    0.021
 qs_diis_b_step                      99  6.0    0.001    0.001    0.019    0.019
 create_qs_kind_set                   1  3.0    0.000    0.000    0.017    0.017
 read_qs_kind                         1  4.0    0.009    0.009    0.017    0.017
 pw_copy                            606 10.8    0.016    0.016    0.016    0.016
 eigensolver                        100  6.0    0.000    0.000    0.016    0.016
 dbcsr_make_images                  202  9.0    0.000    0.000    0.014    0.014
 dbcsr_finalize                     726 10.0    0.002    0.002    0.014    0.014
 make_images                        202 10.0    0.002    0.002    0.013    0.013
 -------------------------------------------------------------------------------

  **** **** ******  **  PROGRAM ENDED AT                 2015-12-08 15:16:11.553
 ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
 **    ****   ******    PROGRAM RAN BY                                     lauri
 ***** **    ** ** **   PROGRAM PROCESS ID                                 16192
  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/gitlab/
                                           parser-cp2k/cp2kparser/tests/cp2k_2.6
                                           .2/preprocessing/variable_redifinitio
                                           n