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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
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122
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1
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@ -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 = 0.00234604 secs
create_atoms CPU = 0.00226784 secs
# setting mass, mag. moments, and interactions for bfo
@ -82,71 +82,71 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622
10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593
20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216
30 0.006 0.0099474775 -0.87359358 0 -0.88473539 0 -0.87359358
40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034
50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538
60 0.012 0.0098220536 -1.6252482 0 -1.6365919 0 -1.6252482
70 0.014 0.0097798824 -1.8750914 0 -1.8865086 0 -1.8750914
80 0.016 0.0097374974 -2.1245886 0 -2.1360814 0 -2.1245886
90 0.018 0.0096948809 -2.3737458 0 -2.3853154 0 -2.3737458
100 0.02 0.009652016 -2.6225698 0 -2.6342168 0 -2.6225698
110 0.022 0.0096088867 -2.8710677 0 -2.8827919 0 -2.8710677
120 0.024 0.0095654777 -3.1192468 0 -3.1310475 0 -3.1192468
130 0.026 0.0095217747 -3.367115 0 -3.3789906 0 -3.367115
140 0.028 0.0094777639 -3.61468 0 -3.6266285 0 -3.61468
150 0.03 0.0094334324 -3.8619496 0 -3.8739683 0 -3.8619496
160 0.032 0.0093887681 -4.1089316 0 -4.1210173 0 -4.1089316
170 0.034 0.0093437598 -4.3556334 0 -4.3677824 0 -4.3556334
180 0.036 0.0092983974 -4.6020625 0 -4.6142704 0 -4.6020625
190 0.038 0.0092526719 -4.8482255 0 -4.8604877 0 -4.8482255
200 0.04 0.0092065757 -5.0941291 0 -5.1064403 0 -5.0941291
210 0.042 0.0091601026 -5.3397792 0 -5.3521339 0 -5.3397792
220 0.044 0.0091132479 -5.5851813 0 -5.5975736 0 -5.5851813
230 0.046 0.009066009 -5.8303404 0 -5.842764 0 -5.8303404
240 0.048 0.0090183848 -6.0752609 0 -6.0877092 0 -6.0752609
250 0.05 0.0089703766 -6.3199467 0 -6.3324129 0 -6.3199467
260 0.052 0.0089219875 -6.5644011 0 -6.5768782 0 -6.5644011
270 0.054 0.008873223 -6.808627 0 -6.8211078 0 -6.808627
280 0.056 0.0088240907 -7.0526266 0 -7.0651038 0 -7.0526266
290 0.058 0.0087746007 -7.296402 0 -7.3088682 0 -7.296402
300 0.06 0.0087247649 -7.5399545 0 -7.5524024 0 -7.5399545
310 0.062 0.0086745977 -7.7832854 0 -7.7957077 0 -7.7832854
320 0.064 0.0086241151 -8.0263956 0 -8.038785 0 -8.0263956
330 0.066 0.0085733351 -8.2692858 0 -8.281635 0 -8.2692858
340 0.068 0.0085222773 -8.5119564 0 -8.5242586 0 -8.5119564
350 0.07 0.0084709628 -8.7544078 0 -8.7666562 0 -8.7544078
360 0.072 0.0084194137 -8.9966403 0 -9.0088285 0 -8.9966403
370 0.074 0.0083676531 -9.2386543 0 -9.2507761 0 -9.2386543
380 0.076 0.0083157047 -9.4804501 0 -9.4924997 0 -9.4804501
390 0.078 0.0082635926 -9.7220281 0 -9.7340001 0 -9.7220281
400 0.08 0.0082113413 -9.9633888 0 -9.9752784 0 -9.9633888
410 0.082 0.0081589748 -10.204533 0 -10.216336 0 -10.204533
420 0.084 0.0081065174 -10.445462 0 -10.457173 0 -10.445462
430 0.086 0.0080539926 -10.686176 0 -10.697793 0 -10.686176
440 0.088 0.0080014236 -10.926676 0 -10.938197 0 -10.926676
450 0.09 0.007948833 -11.166966 0 -11.178387 0 -11.166966
460 0.092 0.0078962428 -11.407045 0 -11.418366 0 -11.407045
470 0.094 0.0078436745 -11.646917 0 -11.658136 0 -11.646917
480 0.096 0.0077911488 -11.886583 0 -11.8977 0 -11.886583
490 0.098 0.0077386861 -12.126047 0 -12.137063 0 -12.126047
500 0.1 0.0076863063 -12.365311 0 -12.376226 0 -12.365311
Loop time of 19.2298 on 1 procs for 500 steps with 5780 atoms
0 0 0.010071723 -0.059343109 0 -0.13132609 0 -0.059343109
10 0.002 0.01003044 -0.18537022 0 -0.38338861 0 -0.18537022
20 0.004 0.0099890716 -0.31121926 0 -0.63509581 0 -0.31121926
30 0.006 0.0099475919 -0.43689013 0 -0.88644739 0 -0.43689013
40 0.008 0.0099059782 -0.5623833 0 -1.1374442 0 -0.5623833
50 0.01 0.0098642085 -0.68769978 0 -1.388088 0 -0.68769978
60 0.012 0.0098222618 -0.81284106 0 -1.6383818 0 -0.81284106
70 0.014 0.0097801186 -0.93780907 0 -1.8883294 0 -0.93780907
80 0.016 0.0097377603 -1.0626062 0 -2.1379352 0 -1.0626062
90 0.018 0.0096951693 -1.187235 0 -2.3872045 0 -1.187235
100 0.02 0.0096523288 -1.3116986 0 -2.6361432 0 -1.3116986
110 0.022 0.0096092227 -1.4360002 0 -2.8847577 0 -1.4360002
120 0.024 0.009565836 -1.5601431 0 -3.1330547 0 -1.5601431
130 0.026 0.0095221542 -1.6841309 0 -3.3810411 0 -1.6841309
140 0.028 0.0094781635 -1.8079673 0 -3.6287241 0 -1.8079673
150 0.03 0.0094338509 -1.9316557 0 -3.8761109 0 -1.9316557
160 0.032 0.0093892044 -2.0551997 0 -4.1232085 0 -2.0551997
170 0.034 0.0093442126 -2.178603 0 -4.370024 0 -2.178603
180 0.036 0.0092988654 -2.3018687 0 -4.6165639 0 -2.3018687
190 0.038 0.0092531537 -2.4250002 0 -4.8628348 0 -2.4250002
200 0.04 0.0092070698 -2.5480003 0 -5.1088426 0 -2.5480003
210 0.042 0.0091606073 -2.670872 0 -5.3545929 0 -2.670872
220 0.044 0.0091137617 -2.7936178 0 -5.6000909 0 -2.7936178
230 0.046 0.0090665298 -2.9162399 0 -5.8453412 0 -2.9162399
240 0.048 0.0090189108 -3.0387405 0 -6.0903478 0 -3.0387405
250 0.05 0.0089709056 -3.1611214 0 -6.3351146 0 -3.1611214
260 0.052 0.0089225173 -3.2833841 0 -6.5796445 0 -3.2833841
270 0.054 0.0088737511 -3.4055299 0 -6.8239403 0 -3.4055299
280 0.056 0.0088246147 -3.52756 0 -7.0680043 0 -3.52756
290 0.058 0.0087751176 -3.6494754 0 -7.3118383 0 -3.6494754
300 0.06 0.008725272 -3.7712768 0 -7.5554438 0 -3.7712768
310 0.062 0.0086750916 -3.8929648 0 -7.7988222 0 -3.8929648
320 0.064 0.0086245927 -4.0145399 0 -8.0419744 0 -4.0145399
330 0.066 0.0085737928 -4.1360026 0 -8.2849013 0 -4.1360026
340 0.068 0.0085227116 -4.2573532 0 -8.5276035 0 -4.2573532
350 0.07 0.0084713698 -4.378592 0 -8.7700818 0 -4.378592
360 0.072 0.0084197895 -4.4997194 0 -9.0123367 0 -4.4997194
370 0.074 0.0083679936 -4.6207358 0 -9.2543688 0 -4.6207358
380 0.076 0.0083160058 -4.7416414 0 -9.496179 0 -4.7416414
390 0.078 0.0082638503 -4.8624367 0 -9.7377681 0 -4.8624367
400 0.08 0.0082115512 -4.9831222 0 -9.9791371 0 -4.9831222
410 0.082 0.0081591329 -5.1036986 0 -10.220287 0 -5.1036986
420 0.084 0.0081066195 -5.2241665 0 -10.46122 0 -5.2241665
430 0.086 0.0080540347 -5.3445267 0 -10.701936 0 -5.3445267
440 0.088 0.008001402 -5.4647802 0 -10.942439 0 -5.4647802
450 0.09 0.0079487439 -5.5849281 0 -11.18273 0 -5.5849281
460 0.092 0.0078960829 -5.7049716 0 -11.422811 0 -5.7049716
470 0.094 0.0078434404 -5.824912 0 -11.662686 0 -5.824912
480 0.096 0.0077908378 -5.9447508 0 -11.902357 0 -5.9447508
490 0.098 0.0077382955 -6.0644896 0 -12.141828 0 -6.0644896
500 0.1 0.0076858338 -6.1841301 0 -12.381101 0 -6.1841301
Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms
Performance: 0.449 ns/day, 53.416 hours/ns, 26.001 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 27.41
Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.21
Output | 0.060013 | 0.060013 | 0.060013 | 0.0 | 0.31
Modify | 13.82 | 13.82 | 13.82 | 0.0 | 71.87
Other | | 0.03928 | | | 0.20
Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.09
Output | 0.049726 | 0.049726 | 0.049726 | 0.0 | 0.37
Modify | 9.655 | 9.655 | 9.655 | 0.0 | 71.29
Other | | 0.01262 | | | 0.09
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -164,4 +164,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:19
Total wall time: 0:00:13

20
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4
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@ -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 = 0.000843048 secs
create_atoms CPU = 0.00149798 secs
# setting mass, mag. moments, and interactions for bfo
@ -133,20 +133,20 @@ Step Time v_magnorm PotEng KinEng v_emag Temp TotEng
480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583
490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047
500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311
Loop time of 5.69323 on 4 procs for 500 steps with 5780 atoms
Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms
Performance: 1.518 ns/day, 15.815 hours/ns, 87.824 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2634 | 1.2866 | 1.3017 | 1.3 | 22.60
Pair | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.17396 | 0.18913 | 0.21531 | 3.6 | 3.32
Output | 0.020815 | 0.021116 | 0.021569 | 0.2 | 0.37
Modify | 4.1846 | 4.1875 | 4.1896 | 0.1 | 73.55
Other | | 0.008815 | | | 0.15
Comm | 0.032618 | 0.04948 | 0.062614 | 5.0 | 1.25
Output | 0.014166 | 0.014229 | 0.014374 | 0.1 | 0.36
Modify | 2.8947 | 2.8957 | 2.8965 | 0.0 | 73.34
Other | | 0.002385 | | | 0.06
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -164,4 +164,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05
Total wall time: 0:00:03