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Commit2 JT 112219

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- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid)
- rerunning all examples with corrections of former commit
This commit is contained in:
julient31
2019-11-22 16:29:37 -07:00
parent 89bb2ef83f
commit 8bca0b13f1
46 changed files with 737 additions and 759 deletions
Download Patch File Download Diff File Expand all files Collapse all files

62
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00103712 secs
create_atoms CPU = 0.00107217 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -88,35 +88,35 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568
50 0.005 0.00013406177065452 -128.226118665465 0.102634444037433 0 -128.28618242467
100 0.01 7.67769618983783e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308
150 0.015 6.02904602224617e-07 -132.224372015825 0.00974271828169067 0 -132.273190134603
200 0.02 6.50197247050607e-07 -132.573383315469 0.00374227079785919 0 -132.617565541035
250 0.025 4.40534385751331e-07 -132.729743470508 0.00193340972825779 0 -132.770567114743
300 0.03 2.78356316513452e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413
350 0.035 1.79684785125462e-07 -132.882714312877 0.000973166792896161 0 -132.919261229743
400 0.04 1.10949878458879e-07 -132.935357748213 0.000852955460997589 0 -132.970786605995
450 0.045 6.49064465617783e-08 -132.982991683198 0.000790741148426227 0 -133.017887798926
500 0.05 3.70514666560433e-08 -133.027689959766 0.000747949132882749 0 -133.062561991888
550 0.055 2.12433814830335e-08 -133.070148920145 0.000712637321271171 0 -133.105417593747
600 0.06 1.24676590173818e-08 -133.110772798502 0.000685051841817329 0 -133.146767469277
650 0.065 7.53611859123344e-09 -133.150126417754 0.000669443562813207 0 -133.187094895709
700 0.07 4.63539338668379e-09 -133.189024073453 0.000669619853917951 0 -133.227152349437
750 0.075 2.82145833993213e-09 -133.22844627026 0.00068733803508696 0 -133.267881315199
800 0.08 1.64378151551878e-09 -133.269413776733 0.00072219769217513 0 -133.310284062462
850 0.085 8.88331010921243e-10 -133.312863108453 0.000771645398804489 0 -133.355293578462
900 0.09 4.33874801673642e-10 -133.359507749172 0.000830255722998153 0 -133.403626236688
950 0.095 1.88127849216404e-10 -133.409630495316 0.000888348219681115 0 -133.455560507802
1000 0.1 7.17748877096286e-11 -133.462806227865 0.000931427722404679 0 -133.510640942679
Loop time of 11.213 on 1 procs for 1000 steps with 5780 atoms
0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
50 0.005 0.000106105812337003 -128.307447484203 0.104264818055985 0 -64.1537237421011
100 0.01 7.95347901119144e-06 -131.449389798071 0.0221943604064967 0 -65.7246948990356
150 0.015 5.63006161138875e-07 -132.296453030419 0.0085472877724348 0 -66.1482265152089
200 0.02 5.07390677383517e-07 -132.622857703805 0.00361380451198708 0 -66.3114288519012
250 0.025 3.28458336892231e-07 -132.774411992703 0.00187753161968493 0 -66.3872059963511
300 0.03 1.93294839202864e-07 -132.861283726084 0.00121374398924599 0 -66.4306418630428
350 0.035 1.13872157437693e-07 -132.923137019136 0.000954736871701507 0 -66.4615685095675
400 0.04 6.42075545620808e-08 -132.975239148591 0.000854064736183609 0 -66.4876195742954
450 0.045 3.44210513403008e-08 -133.023523287306 0.000812909459005007 0 -66.5117616436536
500 0.05 1.80394981485933e-08 -133.070071976252 0.000789742875305133 0 -66.5350359881254
550 0.055 9.54697157105863e-09 -133.11541233939 0.000769860218895372 0 -66.5577061696963
600 0.06 5.22455110720346e-09 -133.159676447906 0.000752941158466282 0 -66.5798382239526
650 0.065 2.95172977724016e-09 -133.203196195612 0.000745065216626277 0 -66.6015980978057
700 0.07 1.6727567441294e-09 -133.246696814329 0.000752898926000619 0 -66.6233484071653
750 0.075 9.17127001723567e-10 -133.291227007554 0.000780491405791262 0 -66.6456135037769
800 0.08 4.72669535949609e-10 -133.337962593396 0.000827942834401386 0 -66.6689812966976
850 0.085 2.25696738407094e-10 -133.387945245851 0.000890246383931885 0 -66.6939726229243
900 0.09 1.0030717061716e-10 -133.441737087546 0.000955403731484674 0 -66.720868543773
950 0.095 4.19867626359036e-11 -133.498969798312 0.00100352240545389 0 -66.7494848991554
1000 0.1 1.64283478182092e-11 -133.557979904763 0.00101162410316333 0 -66.7789899523816
Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -133.509516066 -133.510640943
-0.0819172086359 -66.778399627 -66.7789899524
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -125,12 +125,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.611 | 10.611 | 10.611 | 0.0 | 94.63
Pair | 8.7576 | 8.7576 | 8.7576 | 0.0 | 94.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 0.43
Output | 0.37333 | 0.37333 | 0.37333 | 0.0 | 3.33
Modify | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.35
Other | | 0.1419 | | | 1.27
Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.26
Output | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.43
Modify | 0.029446 | 0.029446 | 0.029446 | 0.0 | 0.32
Other | | 0.1031 | | | 1.12
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -145,4 +145,4 @@ Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:11
Total wall time: 0:00:09

18
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00216103 secs
create_atoms CPU = 0.00102711 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -109,9 +109,9 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng
900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688
950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802
1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679
Loop time of 3.46778 on 4 procs for 1000 steps with 5780 atoms
Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms
99.2% CPU use with 4 MPI tasks x no OpenMP threads
99.9% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -125,12 +125,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.4063 | 2.831 | 3.0798 | 15.5 | 81.64
Pair | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.21179 | 0.45698 | 0.87844 | 38.4 | 13.18
Output | 0.1139 | 0.11396 | 0.11409 | 0.0 | 3.29
Modify | 0.0079708 | 0.0099814 | 0.011315 | 1.2 | 0.29
Other | | 0.05581 | | | 1.61
Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50
Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35
Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28
Other | | 0.02847 | | | 1.12
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -145,4 +145,4 @@ Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03
Total wall time: 0:00:02

42
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.00103903 secs
create_atoms CPU = 0.00135589 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -88,25 +88,25 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568
100 0.01 8.97646420937928e-06 -132.756468673032 0.00226858475243124 0 -132.798812395869
200 0.02 5.70496744394871e-06 -133.065966570145 0.000924384747875191 0 -133.105411060402
300 0.03 7.08166486347207e-06 -133.359072681024 0.00128114254070689 0 -133.406669528642
400 0.04 4.6022497035281e-06 -133.668643035704 0.00082233479844806 0 -133.725353643023
500 0.05 3.13737045264263e-06 -133.819548711647 0.00036967841746145 0 -133.878037514586
600 0.06 2.55239214470191e-06 -133.889302880669 0.000169614248283497 0 -133.948327309748
700 0.07 1.92236411979773e-06 -133.920147501261 7.31985644003828e-05 0 -133.979597440787
800 0.08 1.40879742056288e-06 -133.933445418833 3.19349095035102e-05 0 -133.993344750158
900 0.09 1.02629246258505e-06 -133.939321574068 1.44399877051466e-05 0 -133.999611147323
1000 0.1 7.52253147839439e-07 -133.942032102451 6.85789018963958e-06 0 -134.002604512511
Loop time of 10.4788 on 1 procs for 1000 steps with 5780 atoms
0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
100 0.01 8.80197005314557e-06 -132.80634639767 0.00226660536216922 0 -66.4031731988347
200 0.02 6.70903250218956e-06 -133.127078243354 0.00103783628361662 0 -66.563539121677
300 0.03 4.5381603452565e-06 -133.471076972345 0.00144833375067451 0 -66.7355384861738
400 0.04 9.04820921016732e-07 -133.767843456662 0.000682239601485924 0 -66.8839217283314
500 0.05 1.6866160174916e-06 -133.893922160731 0.00032462625992713 0 -66.946961080365
600 0.06 1.78038217785001e-06 -133.957222680701 0.000160730704849448 0 -66.9786113403509
700 0.07 1.49199057723078e-06 -133.987255887786 7.39864656758093e-05 0 -66.9936279438931
800 0.08 1.15173756711067e-06 -134.000921126053 3.33959465206462e-05 0 -67.0004605630278
900 0.09 8.48526364752965e-07 -134.007049858868 1.49345737358251e-05 0 -67.0035249294347
1000 0.1 6.10346492876059e-07 -134.009791515671 6.71648807105468e-06 0 -67.0048957578347
Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -134.00257032 -134.002604513
-0.0819172086359 -67.0048809251 -67.0048957578
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 2.122e-314 0
@ -115,12 +115,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 9.7413 | 9.7413 | 9.7413 | 0.0 | 92.96
Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 92.84
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.32
Output | 0.33068 | 0.33068 | 0.33068 | 0.0 | 3.16
Modify | 0.033124 | 0.033124 | 0.033124 | 0.0 | 0.32
Other | | 0.3401 | | | 3.25
Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.25
Output | 0.31808 | 0.31808 | 0.31808 | 0.0 | 3.37
Modify | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.31
Other | | 0.305 | | | 3.23
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -138,4 +138,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:10
Total wall time: 0:00:09

18
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 5780 atoms
create_atoms CPU = 0.000909805 secs
create_atoms CPU = 0.00138712 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -99,9 +99,9 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng
800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158
900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322
1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509
Loop time of 4.52508 on 4 procs for 1000 steps with 5780 atoms
Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms
97.3% CPU use with 4 MPI tasks x no OpenMP threads
100.0% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -115,12 +115,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.7814 | 3.2998 | 3.808 | 25.6 | 72.92
Pair | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.37682 | 0.87552 | 1.3847 | 48.7 | 19.35
Output | 0.1621 | 0.16349 | 0.16483 | 0.3 | 3.61
Modify | 0.0099754 | 0.012567 | 0.014974 | 2.1 | 0.28
Other | | 0.1737 | | | 3.84
Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57
Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40
Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29
Other | | 0.08134 | | | 3.26
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -138,4 +138,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04
Total wall time: 0:00:02

38
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1156 atoms
create_atoms CPU = 0.000702858 secs
create_atoms CPU = 0.00136805 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -89,36 +89,36 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.217760509274283 1541.29975585881 0 -0.21723077139301
50 0.005 0.000966655616832908 -19.2878369426356 0.312860071233838 0 -19.3229939390148
100 0.01 0.00154452800146007 -19.5948898197921 0.365367666925721 0 -19.6389064900417
150 0.015 4.90329738897855e-05 -19.6962578948663 0.000386378108166462 0 -19.704713985757
200 0.02 1.39636819172648e-06 -19.6975289055185 6.05740522809686e-05 0 -19.7059135025107
250 0.025 7.30255912392386e-08 -19.6975359463778 7.86050372080572e-09 0 -19.7059189975433
300 0.03 2.3618265959146e-09 -19.6975359475117 1.36402599486317e-13 0 -19.70591910974
347 0.0347 1.42160367645076e-11 -19.6975359475123 2.85504863224395e-16 0 -19.7059191162178
Loop time of 0.427798 on 1 procs for 347 steps with 1156 atoms
0 0 0.0205636053306396 -0.218504643888467 1537.40479337332 0 -0.109252321944233
50 0.005 0.000800557938107919 -19.2937186217138 0.293526226015746 0 -9.65918446070018
100 0.01 0.000434178067296136 -19.6225314972776 0.136842093090897 0 -9.81803976806459
150 0.015 9.48307628510239e-06 -19.7062424007137 0.000835148627123792 0 -9.85315267460932
200 0.02 9.40072944704056e-06 -19.7072931204571 7.72334770010361e-06 0 -9.85364693487844
250 0.025 5.05117500164935e-07 -19.7072952885901 5.72437821949831e-08 0 -9.85364764712939
300 0.03 2.15063977474981e-09 -19.707295295749 2.09970244523395e-12 0 -9.8536476478746
303 0.0303 1.43831710574092e-09 -19.7072952957498 1.70336397715489e-13 0 -9.85364764787493
Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.217230771393 -19.7059191162 -19.7059191162
-0.109252321944 -9.85364764787 -9.85364764787
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 347 347
Iterations, force evaluations = 303 303
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.36166 | 0.36166 | 0.36166 | 0.0 | 84.54
Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.39
Output | 0.02019 | 0.02019 | 0.02019 | 0.0 | 4.72
Modify | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.57
Other | | 0.04184 | | | 9.78
Comm | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.32
Output | 0.017942 | 0.017942 | 0.017942 | 0.0 | 5.34
Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.53
Other | | 0.03382 | | | 10.07
Nlocal: 1156 ave 1156 max 1156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

16
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 1156 atoms
create_atoms CPU = 0.000618935 secs
create_atoms CPU = 0.000981808 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -97,9 +97,9 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng
250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986
300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033
342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145
Loop time of 0.234594 on 4 procs for 342 steps with 1156 atoms
Loop time of 0.117672 on 4 procs for 342 steps with 1156 atoms
93.1% CPU use with 4 MPI tasks x no OpenMP threads
99.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -113,12 +113,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.097515 | 0.12325 | 0.15193 | 7.4 | 52.54
Pair | 0.084558 | 0.086668 | 0.091471 | 1.0 | 73.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.038284 | 0.061142 | 0.081045 | 8.1 | 26.06
Output | 0.008667 | 0.0086921 | 0.0087271 | 0.0 | 3.71
Modify | 0.00063705 | 0.00084341 | 0.0010526 | 0.0 | 0.36
Other | | 0.04067 | | | 17.34
Comm | 0.0052197 | 0.010042 | 0.012191 | 2.8 | 8.53
Output | 0.0050647 | 0.0050726 | 0.0050921 | 0.0 | 4.31
Modify | 0.00052595 | 0.00053537 | 0.00055242 | 0.0 | 0.45
Other | | 0.01535 | | | 13.05
Nlocal: 289 ave 289 max 289 min
Histogram: 4 0 0 0 0 0 0 0 0 0

38
examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.00061512 secs
create_atoms CPU = 0.000965834 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -76,25 +76,25 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.701465876910694
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -50.578744362023
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -50.5787971409244
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -50.5788061208586
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -50.5788161053511
500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -50.5788272748485
600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -50.5788397688161
700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -50.5788537427261
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -50.5788693699026
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -50.5788868434701
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -50.5789063784909
Loop time of 0.215249 on 1 procs for 1000 steps with 250 atoms
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.354774619362398
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735
500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709
600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384
700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133
Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.701465876911 -50.5789061722 -50.5789063785
-0.354774619362 -25.2895449946 -25.2895452009
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -103,12 +103,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.19278 | 0.19278 | 0.19278 | 0.0 | 89.56
Pair | 0.17668 | 0.17668 | 0.17668 | 0.0 | 90.49
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0062225 | 0.0062225 | 0.0062225 | 0.0 | 2.89
Output | 0.0085046 | 0.0085046 | 0.0085046 | 0.0 | 3.95
Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.80
Other | | 0.006012 | | | 2.79
Comm | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 2.67
Output | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 3.47
Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.71
Other | | 0.005203 | | | 2.66
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

16
examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4
View File

@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000644922 secs
create_atoms CPU = 0.000759125 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -87,9 +87,9 @@ Step Time v_magx v_magz v_magnorm v_tmag TotEng
800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897
Loop time of 0.229203 on 4 procs for 1000 steps with 250 atoms
Loop time of 0.0845464 on 4 procs for 1000 steps with 250 atoms
85.9% CPU use with 4 MPI tasks x no OpenMP threads
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -103,12 +103,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.06774 | 0.080677 | 0.097769 | 4.4 | 35.20
Pair | 0.043007 | 0.045307 | 0.04776 | 0.8 | 53.59
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10574 | 0.11072 | 0.11498 | 1.0 | 48.31
Output | 0.0061452 | 0.0061803 | 0.0062776 | 0.1 | 2.70
Modify | 0.00074291 | 0.00096381 | 0.0014563 | 0.0 | 0.42
Other | | 0.03066 | | | 13.38
Comm | 0.026827 | 0.029139 | 0.031438 | 1.0 | 34.47
Output | 0.0023198 | 0.0023302 | 0.0023572 | 0.0 | 2.76
Modify | 0.00041103 | 0.0004673 | 0.00054026 | 0.0 | 0.55
Other | | 0.007303 | | | 8.64
Nlocal: 62.5 ave 65 max 60 min
Histogram: 2 0 0 0 0 0 0 0 0 2