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Merge pull request #40 from shashikant193/master
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Updated the reference files in tests folder and added new features
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@phanish-suryanarayana
phanish-suryanarayana authored May 11, 2021
2 parents 7b73b3f + 760a630 commit 33965e8
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8 changes: 8 additions & 0 deletions ChangeLog
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Expand Up @@ -4,6 +4,14 @@
-changes


--------------
May 11, 2021
Name: Shashikant Kumar
Changes: (tests)
1. Updated the reference files
2. Enabled valgrind tests for all systems, tests of SCF iterations


--------------
Apr 23, 2021
Name: Qimen Xu
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66 changes: 33 additions & 33 deletions tests/Au_fcc211/high_accuracy/Au_fcc211.refout
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***************************************************************************
* SPARC (version Mar 30, 2021) *
* SPARC (version Apr 23, 2021) *
* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *
* Distributed under GNU General Public License 3 (GPL) *
* Start time: Wed Mar 31 11:57:22 2021 *
* Start time: Mon May 10 01:11:29 2021 *
***************************************************************************
Input parameters
***************************************************************************
Expand Down Expand Up @@ -49,7 +49,7 @@ PRINT_FORCES: 1
PRINT_ATOMS: 1
PRINT_EIGEN: 0
PRINT_DENSITY: 0
OUTPUT_FILE: Au_fcc211/temp_run/Au_fcc211
OUTPUT_FILE: Au_fcc211
***************************************************************************
Parallelization
***************************************************************************
Expand All @@ -65,12 +65,12 @@ EIG_SERIAL_MAXNS: 2000
Number of processors : 24
Mesh spacing : 0.1 (Bohr)
Number of symmetry adapted k-points: 1
Output printed to : Au_fcc211/temp_run/Au_fcc211.out
Output printed to : Au_fcc211.out
Total number of atom types : 1
Total number of atoms : 2
Total number of electrons : 38
Atom type 1 (valence electrons) : Au 19
Pseudopotential : Au_fcc211/temp_run/Au.psp8
Pseudopotential : Au.psp8
Pseudocharge radii of atom type 1 : 6.50 6.50 6.50 (x, y, z dir)
Number of atoms of type 1 : 2
Estimated total memory usage : 1.29 GB
Expand All @@ -79,23 +79,23 @@ Estimated memory per processor : 55.15 MB
Self Consistent Field (SCF#1)
===================================================================
Iteration Free Energy (Ha/atom) SCF Error Timing (sec)
1 -1.3701300395E+02 5.119E-02 21.142
2 -1.3737882136E+02 3.492E-02 11.360
3 -1.3744648459E+02 3.178E-02 10.969
4 -1.3744886612E+02 2.178E-02 7.545
5 -1.3744563961E+02 9.053E-03 7.449
6 -1.3744506590E+02 3.042E-03 7.138
7 -1.3744501147E+02 1.447E-03 7.461
8 -1.3744500606E+02 7.615E-04 8.110
9 -1.3744500520E+02 3.491E-04 7.275
10 -1.3744500591E+02 1.799E-04 6.998
11 -1.3744500581E+02 6.799E-05 7.237
12 -1.3744500584E+02 3.411E-05 6.602
13 -1.3744500590E+02 1.143E-05 6.474
14 -1.3744500590E+02 5.994E-06 6.721
15 -1.3744500588E+02 3.202E-06 10.958
16 -1.3744500584E+02 1.970E-06 10.025
17 -1.3744500588E+02 6.190E-07 5.926
1 -1.3701300395E+02 5.119E-02 21.385
2 -1.3737882136E+02 3.492E-02 7.068
3 -1.3744648448E+02 3.178E-02 7.117
4 -1.3744886592E+02 2.178E-02 7.305
5 -1.3744563950E+02 9.053E-03 7.260
6 -1.3744506587E+02 3.042E-03 7.009
7 -1.3744501146E+02 1.447E-03 6.921
8 -1.3744500605E+02 7.611E-04 6.862
9 -1.3744500520E+02 3.488E-04 6.759
10 -1.3744500591E+02 1.794E-04 6.484
11 -1.3744500581E+02 6.790E-05 6.521
12 -1.3744500584E+02 3.412E-05 6.261
13 -1.3744500590E+02 1.144E-05 6.123
14 -1.3744500590E+02 5.975E-06 6.144
15 -1.3744500588E+02 3.194E-06 6.007
16 -1.3744500584E+02 1.970E-06 5.996
17 -1.3744500588E+02 6.187E-07 4.376
Total number of SCF: 17

k = [0.000, 0.000, 0.000]
Expand All @@ -106,21 +106,21 @@ Occupation of state 27 = 0.000000000000000.
====================================================================
Free energy per atom : -1.3744500590E+02 (Ha/atom)
Total free energy : -2.7489001180E+02 (Ha)
Band structure energy : -4.0909805721E+01 (Ha)
Exchange correlation energy : -2.4789585081E+01 (Ha)
Band structure energy : -4.0909805739E+01 (Ha)
Exchange correlation energy : -2.4789585074E+01 (Ha)
Self and correction energy : -3.7606678552E+02 (Ha)
Entropy*kb*T : -1.5836589606E-02 (Ha)
Fermi level : -1.6464154716E-02 (Ha)
RMS force : 5.6998483132E-03 (Ha/Bohr)
Maximum force : 5.6998483132E-03 (Ha/Bohr)
Time for force calculation : 0.505 (sec)
Pressure : -1.4944429791E+01 (GPa)
Maximum stress : 1.5051601005E+01 (GPa)
Time for stress calculation : 0.791 (sec)
Entropy*kb*T : -1.5836589345E-02 (Ha)
Fermi level : -1.6464155140E-02 (Ha)
RMS force : 5.6998608052E-03 (Ha/Bohr)
Maximum force : 5.6998608052E-03 (Ha/Bohr)
Time for force calculation : 0.088 (sec)
Pressure : -1.4944431371E+01 (GPa)
Maximum stress : 1.5051602821E+01 (GPa)
Time for stress calculation : 0.211 (sec)
***************************************************************************
Timing info
***************************************************************************
Total walltime : 156.317 sec
Total walltime : 129.462 sec
___________________________________________________________________________

***************************************************************************
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12 changes: 6 additions & 6 deletions tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic
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Fractional coordinates of Au:
0.0000000000 0.0300000000 0.0100000000
0.4800000000 0.1000000000 0.0800000000
Total free energy (Ha): -2.748900117959783E+02
Total free energy (Ha): -2.748900117961542E+02
Atomic forces (Ha/Bohr):
-5.2438768831E-03 1.5784746253E-03 1.5806466671E-03
5.2438768831E-03 -1.5784746253E-03 -1.5806466671E-03
-5.2438857491E-03 1.5784802012E-03 1.5806567316E-03
5.2438857491E-03 -1.5784802012E-03 -1.5806567316E-03
Stress (GPa):
1.4730098410E+01 2.2620980084E+00 2.2640771881E+00
2.2620980084E+00 1.5051601005E+01 -2.3159491066E+00
2.2640771881E+00 -2.3159491066E+00 1.5051589956E+01
1.4730099842E+01 2.2620987542E+00 2.2640779439E+00
2.2620987542E+00 1.5051602821E+01 -2.3159499311E+00
2.2640779439E+00 -2.3159499311E+00 1.5051591451E+01
18 changes: 9 additions & 9 deletions tests/Au_fcc211/high_accuracy/output.sparc
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---------------------------------------
Begin PBS Prologue Sun Mar 28 02:48:41 EDT 2021
Job ID: 6681303.sched-hive.pace.gatech.edu
Begin PBS Prologue Mon May 10 01:11:28 EDT 2021
Job ID: 6745205.sched-hive.pace.gatech.edu
User ID: skumar416
Job name: testing_suite
Queue: hive-interact
End PBS Prologue Sun Mar 28 02:48:41 EDT 2021
End PBS Prologue Mon May 10 01:11:28 EDT 2021
---------------------------------------
/storage/hive/scratch/5/skumar416/testFramework_03172021/testing_framework/Au_fcc211/temp_run
/storage/hive/scratch/5/skumar416/sparc_05092021/tests_VHQ/Au_fcc211/temp_run
---------------------------------------
Begin PBS Epilogue Sun Mar 28 02:51:55 EDT 2021
Job ID: 6681303.sched-hive.pace.gatech.edu
Begin PBS Epilogue Mon May 10 01:13:38 EDT 2021
Job ID: 6745205.sched-hive.pace.gatech.edu
User ID: skumar416
Job name: testing_suite
Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24
Rsrc Used: cput=01:17:03,vmem=20858628kb,walltime=00:03:14,mem=4547384kb,energy_used=0
Rsrc Used: cput=00:51:41,vmem=17357020kb,walltime=00:02:11,mem=2748784kb,energy_used=0
Queue: hive-interact
Nodes:
atl1-1-01-017-3-l.pace.gatech.edu
End PBS Epilogue Sun Mar 28 02:51:55 EDT 2021
atl1-1-01-017-3-r.pace.gatech.edu
End PBS Epilogue Mon May 10 01:13:38 EDT 2021
---------------------------------------
54 changes: 27 additions & 27 deletions tests/Au_fcc211/low_accuracy/Au_fcc211.refout
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***************************************************************************
* SPARC (version Mar 30, 2021) *
* SPARC (version Apr 23, 2021) *
* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *
* Distributed under GNU General Public License 3 (GPL) *
* Start time: Wed Mar 31 11:30:18 2021 *
* Start time: Mon May 10 00:38:17 2021 *
***************************************************************************
Input parameters
***************************************************************************
Expand Down Expand Up @@ -49,7 +49,7 @@ PRINT_FORCES: 1
PRINT_ATOMS: 1
PRINT_EIGEN: 0
PRINT_DENSITY: 0
OUTPUT_FILE: Au_fcc211/temp_run/Au_fcc211
OUTPUT_FILE: Au_fcc211
***************************************************************************
Parallelization
***************************************************************************
Expand All @@ -67,12 +67,12 @@ Mesh spacing in x-direction : 0.2 (Bohr)
Mesh spacing in y-direction : 0.197436 (Bohr)
Mesh spacing in z direction : 0.197436 (Bohr)
Number of symmetry adapted k-points: 1
Output printed to : Au_fcc211/temp_run/Au_fcc211.out
Output printed to : Au_fcc211.out
Total number of atom types : 1
Total number of atoms : 2
Total number of electrons : 38
Atom type 1 (valence electrons) : Au 19
Pseudopotential : Au_fcc211/temp_run/Au.psp8
Pseudopotential : Au.psp8
Pseudocharge radii of atom type 1 : 7.60 7.50 7.50 (x, y, z dir)
Number of atoms of type 1 : 2
Estimated total memory usage : 169.77 MB
Expand All @@ -81,19 +81,19 @@ Estimated memory per processor : 7.07 MB
Self Consistent Field (SCF#1)
===================================================================
Iteration Free Energy (Ha/atom) SCF Error Timing (sec)
1 -1.3744282672E+02 3.122E-02 1.837
2 -1.3744757920E+02 1.928E-02 0.576
3 -1.3744528462E+02 6.089E-03 0.570
4 -1.3744506797E+02 3.226E-03 0.565
5 -1.3744498988E+02 1.483E-03 0.577
6 -1.3744498201E+02 6.485E-04 0.556
7 -1.3744498184E+02 3.058E-04 0.555
8 -1.3744498266E+02 9.821E-05 0.526
9 -1.3744498274E+02 4.785E-05 0.535
10 -1.3744498277E+02 1.042E-05 0.514
11 -1.3744498270E+02 6.192E-06 0.522
12 -1.3744498277E+02 1.817E-06 0.500
13 -1.3744498278E+02 5.615E-07 0.403
1 -1.3744282672E+02 3.122E-02 1.832
2 -1.3744757920E+02 1.928E-02 0.566
3 -1.3744528465E+02 6.088E-03 0.565
4 -1.3744506798E+02 3.226E-03 0.564
5 -1.3744498989E+02 1.483E-03 0.561
6 -1.3744498202E+02 6.470E-04 0.555
7 -1.3744498184E+02 3.058E-04 0.551
8 -1.3744498266E+02 9.830E-05 0.528
9 -1.3744498274E+02 4.787E-05 0.529
10 -1.3744498277E+02 1.043E-05 0.528
11 -1.3744498270E+02 6.194E-06 0.508
12 -1.3744498277E+02 1.824E-06 0.505
13 -1.3744498278E+02 5.655E-07 0.401
Total number of SCF: 13

k = [0.000, 0.000, 0.000]
Expand All @@ -104,21 +104,21 @@ Occupation of state 27 = 0.000000000000000.
====================================================================
Free energy per atom : -1.3744498278E+02 (Ha/atom)
Total free energy : -2.7488996556E+02 (Ha)
Band structure energy : -4.0909977355E+01 (Ha)
Exchange correlation energy : -2.4789472688E+01 (Ha)
Band structure energy : -4.0909977063E+01 (Ha)
Exchange correlation energy : -2.4789472615E+01 (Ha)
Self and correction energy : -3.7606681800E+02 (Ha)
Entropy*kb*T : -1.5837848149E-02 (Ha)
Fermi level : -1.6472407933E-02 (Ha)
RMS force : 5.7047389425E-03 (Ha/Bohr)
Maximum force : 5.7047389425E-03 (Ha/Bohr)
Entropy*kb*T : -1.5837851157E-02 (Ha)
Fermi level : -1.6472404221E-02 (Ha)
RMS force : 5.7049118484E-03 (Ha/Bohr)
Maximum force : 5.7049118484E-03 (Ha/Bohr)
Time for force calculation : 0.014 (sec)
Pressure : -1.4970080466E+01 (GPa)
Maximum stress : 1.5078214204E+01 (GPa)
Pressure : -1.4970097292E+01 (GPa)
Maximum stress : 1.5078230383E+01 (GPa)
Time for stress calculation : 0.049 (sec)
***************************************************************************
Timing info
***************************************************************************
Total walltime : 8.633 sec
Total walltime : 8.557 sec
___________________________________________________________________________

***************************************************************************
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12 changes: 6 additions & 6 deletions tests/Au_fcc211/low_accuracy/Au_fcc211.refstatic
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Expand Up @@ -4,11 +4,11 @@
Fractional coordinates of Au:
0.0000000000 0.0300000000 0.0100000000
0.4800000000 0.1000000000 0.0800000000
Total free energy (Ha): -2.748899655576886E+02
Total free energy (Ha): -2.748899655591382E+02
Atomic forces (Ha/Bohr):
-5.2514000947E-03 1.5762149498E-03 1.5755601795E-03
5.2514000947E-03 -1.5762149498E-03 -1.5755601795E-03
-5.2515127155E-03 1.5763454783E-03 1.5756802752E-03
5.2515127155E-03 -1.5763454783E-03 -1.5756802752E-03
Stress (GPa):
1.4753911456E+01 2.2607418424E+00 2.2609004201E+00
2.2607418424E+00 1.5078115738E+01 -2.3201707527E+00
2.2609004201E+00 -2.3201707527E+00 1.5078214204E+01
1.4753929127E+01 2.2607397209E+00 2.2608985957E+00
2.2607397209E+00 1.5078132364E+01 -2.3201688204E+00
2.2608985957E+00 -2.3201688204E+00 1.5078230383E+01
18 changes: 9 additions & 9 deletions tests/Au_fcc211/low_accuracy/output.sparc
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---------------------------------------
Begin PBS Prologue Sun Mar 28 02:17:22 EDT 2021
Job ID: 6681273.sched-hive.pace.gatech.edu
Begin PBS Prologue Mon May 10 00:38:16 EDT 2021
Job ID: 6745173.sched-hive.pace.gatech.edu
User ID: skumar416
Job name: testing_suite
Queue: hive-interact
End PBS Prologue Sun Mar 28 02:17:22 EDT 2021
End PBS Prologue Mon May 10 00:38:16 EDT 2021
---------------------------------------
/storage/hive/scratch/5/skumar416/testFramework_03172021/testing_framework/Au_fcc211/temp_run
/storage/hive/scratch/5/skumar416/sparc_05092021/tests_LHQ/Au_fcc211/temp_run
---------------------------------------
Begin PBS Epilogue Sun Mar 28 02:17:37 EDT 2021
Job ID: 6681273.sched-hive.pace.gatech.edu
Begin PBS Epilogue Mon May 10 00:38:25 EDT 2021
Job ID: 6745173.sched-hive.pace.gatech.edu
User ID: skumar416
Job name: testing_suite
Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24
Rsrc Used: cput=00:05:30,vmem=15112448kb,walltime=00:00:15,mem=982564kb,energy_used=0
Rsrc Used: cput=00:03:28,vmem=0kb,walltime=00:00:09,mem=0kb,energy_used=0
Queue: hive-interact
Nodes:
atl1-1-01-017-30-r.pace.gatech.edu
End PBS Epilogue Sun Mar 28 02:17:37 EDT 2021
atl1-1-01-017-3-r.pace.gatech.edu
End PBS Epilogue Mon May 10 00:38:25 EDT 2021
---------------------------------------
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