Merge pull request #40 from shashikant193/master

Updated the reference files in tests folder and added new features

Author: phanish-suryanarayana

ChangeLog

@@ -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

tests/Au_fcc211/high_accuracy/Au_fcc211.refout

@@ -1,8 +1,8 @@
 ***************************************************************************
-*                       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                                
 ***************************************************************************
@@ -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                                 
 ***************************************************************************
@@ -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
@@ -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]
@@ -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
 ___________________________________________________________________________
 
 ***************************************************************************

tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic

@@ -4,11 +4,11 @@
 Fractional coordinates of Au:
       0.0000000000       0.0300000000       0.0100000000
       0.4800000000       0.1000000000       0.0800000000
-Total free energy (Ha): -2.748900117959783E+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

tests/Au_fcc211/high_accuracy/output.sparc

@@ -1,21 +1,21 @@
 ---------------------------------------
-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
 ---------------------------------------

tests/Au_fcc211/low_accuracy/Au_fcc211.refout

@@ -1,8 +1,8 @@
 ***************************************************************************
-*                       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                                
 ***************************************************************************
@@ -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                                 
 ***************************************************************************
@@ -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
@@ -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]
@@ -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
 ___________________________________________________________________________
 
 ***************************************************************************

tests/Au_fcc211/low_accuracy/Au_fcc211.refstatic

@@ -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

tests/Au_fcc211/low_accuracy/output.sparc

@@ -1,21 +1,21 @@
 ---------------------------------------
-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
 ---------------------------------------