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Commit2 JT 112219 

- 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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
doc/src/pair_spin_exchange.rst
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@ -35,7 +35,9 @@ pairs of magnetic spins:
where si and sj are two neighboring magnetic spins of two particles,
rij = \|ri - rj\| is the inter-atomic distance between the two particles,
and J(rij) is a function defining the intensity and the sign of the exchange
and
J(rij) is a function defining the intensity and the sign of the exchange
interaction for different neighboring shells. This function is defined as:
.. image:: Eqs/pair_spin_exchange_function.jpg

5
doc/txt/pair_spin_exchange.txt
View File

@ -30,8 +30,9 @@ pairs of magnetic spins:
:c,image(Eqs/pair_spin_exchange_interaction.jpg)
where si and sj are two neighboring magnetic spins of two particles,
rij = |ri - rj| is the inter-atomic distance between the two particles,
and J(rij) is a function defining the intensity and the sign of the exchange
rij = |ri - rj| is the inter-atomic distance between the two
particles. The summation is over pairs of nearest neighbours.
J(rij) is a function defining the intensity and the sign of the exchange
interaction for different neighboring shells. This function is defined as:
:c,image(Eqs/pair_spin_exchange_function.jpg)

122
examples/SPIN/bfo/log.19Nov19.spin.bfo.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 = 0.00234604 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
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 = 0.000843048 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

64
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1
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@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00110412 secs
create_atoms CPU = 0.000470161 secs
# setting mass, mag. moments, and interactions for fcc cobalt
@ -87,41 +87,41 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2372.6129
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2372.6129
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2372.6129
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2372.6129
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2372.6129
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2372.6129
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2372.6129
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2372.6129
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2372.6129
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2372.6129
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2372.6129
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2372.6129
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2372.6129
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2372.6129
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2372.6129
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2372.6129
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2372.6129
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2372.6129
Loop time of 5.66302 on 1 procs for 1000 steps with 500 atoms
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175
50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175
100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177
150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185
200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203
250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233
300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274
350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632
400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362
450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639
500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397
550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638
600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344
650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295
700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246
750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206
800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184
850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182
900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195
950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218
1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243
Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms
Performance: 1.526 ns/day, 15.731 hours/ns, 176.584 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.8546 | 2.8546 | 2.8546 | 0.0 | 50.41
Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.22
Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.74
Output | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02
Modify | 2.7441 | 2.7441 | 2.7441 | 0.0 | 48.46
Other | | 0.008486 | | | 0.15
Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04
Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24
Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71
Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01
Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89
Other | | 0.005152 | | | 0.11
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -139,4 +139,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05
Total wall time: 0:00:04

22
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00073719 secs
create_atoms CPU = 0.000808001 secs
# setting mass, mag. moments, and interactions for fcc cobalt
@ -108,20 +108,20 @@ Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129
Loop time of 3.36398 on 4 procs for 1000 steps with 500 atoms
Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms
Performance: 2.568 ns/day, 9.344 hours/ns, 297.267 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67186 | 0.78327 | 0.87877 | 8.5 | 23.28
Neigh | 0.0027554 | 0.0033352 | 0.0038562 | 0.7 | 0.10
Comm | 0.20661 | 0.30174 | 0.41594 | 14.1 | 8.97
Output | 0.0007627 | 0.00084305 | 0.0010374 | 0.0 | 0.03
Modify | 2.2674 | 2.2712 | 2.2779 | 0.3 | 67.52
Other | | 0.003571 | | | 0.11
Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46
Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12
Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33
Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02
Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01
Other | | 0.002028 | | | 0.08
Nlocal: 125 ave 133 max 116 min
Histogram: 1 0 0 0 0 2 0 0 0 1
@ -139,4 +139,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03
Total wall time: 0:00:02

220
examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000491858 secs
create_atoms CPU = 0.00105 secs
# setting mass, mag. moments, and interactions for hcp cobalt
@ -84,121 +84,121 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes
Step Time v_magnorm v_emag Temp Press TotEng
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478
10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2191.5266
20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2192.6673
30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2193.7707
40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2194.8376
50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2195.8697
60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2196.8696
70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2197.8404
80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2198.7846
90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2199.7028
100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2200.5936
110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2201.4546
120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2202.2836
130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2203.08
140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2203.8457
150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2204.5843
160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2205.3015
170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2206.0035
180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2206.6955
190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2207.3807
200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2208.0582
210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2208.7235
220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2209.3704
230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2209.9931
240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2210.5885
250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2211.1572
260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2211.7031
270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2212.2321
280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2212.7508
290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2213.2644
300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2213.7764
310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2214.2875
320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2214.7966
330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2215.3011
340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2215.7983
350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2216.286
360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2216.763
370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2217.2292
380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2217.6857
390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2218.1336
400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2218.5743
410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2219.0083
420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2219.4355
430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2219.8551
440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2220.266
450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2220.6671
460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2221.0575
470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2221.4371
480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2221.8064
490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2222.1664
500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2222.5187
510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2222.8652
520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2223.2075
530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2223.5467
540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2223.8833
550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2224.2166
560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2224.5456
570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2224.8688
580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2225.1846
590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2225.492
600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2225.7906
610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2226.0806
620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2226.3626
630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2226.6376
640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2226.9064
650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2227.1692
660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2227.4258
670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2227.6754
680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2227.9175
690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2228.1522
700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2228.3797
710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2228.6011
720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2228.8175
730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2229.0301
740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2229.2396
750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2229.4468
760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2229.6522
770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2229.8564
780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2230.06
790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2230.2638
800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2230.4682
810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2230.6737
820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2230.8804
830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2231.0884
840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2231.2974
850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2231.5072
860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2231.7177
870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2231.9286
880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2232.1393
890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2232.3495
900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2232.5582
910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2232.7645
920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2232.9672
930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2233.1648
940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2233.3559
950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2233.5392
960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2233.7136
970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2233.8785
980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2234.0336
990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2234.1794
1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2234.3168
Loop time of 5.86376 on 1 procs for 1000 steps with 500 atoms
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486
10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317
20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874
30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169
40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215
50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103
60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638
70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064
80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327
90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437
100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391
110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181
120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98
130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247
140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533
150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677
160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709
170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659
180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556
190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412
200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226
210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975
220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631
230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165
240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564
250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833
260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994
270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079
280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119
290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143
300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168
310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198
320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226
330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324
340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226
350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174
360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077
370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935
380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754
390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538
400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292
410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019
420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716
430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377
440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998
450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571
460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094
470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565
480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989
490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037
500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172
510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046
520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358
530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662
540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957
550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241
560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504
570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737
580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931
590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077
600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173
610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218
620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218
630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177
640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81
650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899
660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847
670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668
680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453
690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22
700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911
710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592
720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249
730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887
740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511
750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124
760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729
770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329
780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925
790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521
800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119
810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718
820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321
830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926
840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532
850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139
860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745
870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349
880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949
890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544
900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513
910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703
920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257
930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788
940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288
950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752
960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176
970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557
980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893
990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188
1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444
Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms
Performance: 1.473 ns/day, 16.288 hours/ns, 170.539 timesteps/s
Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 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 | 2.9866 | 2.9866 | 2.9866 | 0.0 | 50.93
Neigh | 0.016013 | 0.016013 | 0.016013 | 0.0 | 0.27
Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.78
Output | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.19
Modify | 2.7957 | 2.7957 | 2.7957 | 0.0 | 47.68
Other | | 0.008332 | | | 0.14
Pair | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43
Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27
Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79
Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17
Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21
Other | | 0.006008 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000671148 secs
create_atoms CPU = 0.00101995 secs
# setting mass, mag. moments, and interactions for hcp cobalt
@ -185,20 +185,20 @@ Step Time v_magnorm v_emag Temp Press TotEng
980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455
990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984
1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508
Loop time of 4.82687 on 4 procs for 1000 steps with 500 atoms
Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms
Performance: 1.790 ns/day, 13.408 hours/ns, 207.173 timesteps/s
97.6% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1741 | 1.3056 | 1.4605 | 11.5 | 27.05
Neigh | 0.0042465 | 0.0048378 | 0.0051758 | 0.5 | 0.10
Comm | 0.31356 | 0.406 | 0.47906 | 11.6 | 8.41
Output | 0.0090122 | 0.0094153 | 0.010493 | 0.6 | 0.20
Modify | 3.0298 | 3.0936 | 3.1534 | 3.4 | 64.09
Other | | 0.007349 | | | 0.15
Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11
Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13
Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93
Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16
Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57
Other | | 0.00288 | | | 0.10
Nlocal: 125 ave 136 max 119 min
Histogram: 1 1 1 0 0 0 0 0 0 1
@ -216,4 +216,4 @@ 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

24
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00068903 secs
create_atoms CPU = 0.000741005 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -88,23 +88,23 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15558.423 -15515.394
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15553.81 -15515.394
Loop time of 9.81833 on 1 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15175.868 -15131.207
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24
Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms
Performance: 0.088 ns/day, 272.731 hours/ns, 10.185 timesteps/s
Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 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 | 4.5684 | 4.5684 | 4.5684 | 0.0 | 46.53
Pair | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.23
Output | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 0.06
Modify | 5.2097 | 5.2097 | 5.2097 | 0.0 | 53.06
Other | | 0.01171 | | | 0.12
Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18
Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08
Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74
Other | | 0.004064 | | | 0.05
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -122,4 +122,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09
Total wall time: 0:00:07

20
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00121498 secs
create_atoms CPU = 0.00090003 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -91,20 +91,20 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394
50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394
100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394
Loop time of 4.21054 on 4 procs for 100 steps with 3456 atoms
Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms
Performance: 0.205 ns/day, 116.959 hours/ns, 23.750 timesteps/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 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 | 1.5515 | 1.5909 | 1.6287 | 2.8 | 37.78
Pair | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.1219 | 0.15371 | 0.18852 | 8.1 | 3.65
Output | 0.0032659 | 0.0032846 | 0.0033138 | 0.0 | 0.08
Modify | 2.4491 | 2.4549 | 2.4589 | 0.3 | 58.30
Other | | 0.007701 | | | 0.18
Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20
Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08
Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06
Other | | 0.001818 | | | 0.08
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -122,4 +122,4 @@ 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

28
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.000730038 secs
create_atoms CPU = 0.00166988 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -97,24 +97,24 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15559.577 -15514.916
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15557.945 -15514.916
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15553.332 -15514.916
Loop time of 30.1001 on 1 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15175.39 -15130.729
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762
Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms
Performance: 0.029 ns/day, 836.115 hours/ns, 3.322 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 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 | 5.6659 | 5.6659 | 5.6659 | 0.0 | 18.82
Kspace | 12.686 | 12.686 | 12.686 | 0.0 | 42.14
Pair | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26
Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 0.08
Output | 0.00965 | 0.00965 | 0.00965 | 0.0 | 0.03
Modify | 11.705 | 11.705 | 11.705 | 0.0 | 38.89
Other | | 0.01108 | | | 0.04
Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06
Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03
Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18
Other | | 0.004077 | | | 0.02
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -132,4 +132,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:30
Total wall time: 0:00:25

22
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00238299 secs
create_atoms CPU = 0.00088191 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -100,21 +100,21 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916
50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916
100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916
Loop time of 11.709 on 4 procs for 100 steps with 3456 atoms
Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms
Performance: 0.074 ns/day, 325.251 hours/ns, 8.540 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7524 | 1.9105 | 2.0593 | 9.8 | 16.32
Kspace | 4.1375 | 4.4309 | 4.7029 | 12.3 | 37.84
Pair | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60
Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.063121 | 0.47268 | 0.94431 | 59.7 | 4.04
Output | 0.0032601 | 0.0033116 | 0.0033839 | 0.1 | 0.03
Modify | 4.8621 | 4.8828 | 4.9008 | 0.8 | 41.70
Other | | 0.008918 | | | 0.08
Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28
Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03
Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21
Other | | 0.002119 | | | 0.03
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -132,4 +132,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:11
Total wall time: 0:00:06

26
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.000930071 secs
create_atoms CPU = 0.00166583 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -99,24 +99,24 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15559.59 -15514.929
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15557.958 -15514.929
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15553.345 -15514.929
Loop time of 18.493 on 1 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15175.402 -15130.741
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774
Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms
Performance: 0.047 ns/day, 513.694 hours/ns, 5.407 timesteps/s
Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.7715 | 5.7715 | 5.7715 | 0.0 | 31.21
Kspace | 0.82553 | 0.82553 | 0.82553 | 0.0 | 4.46
Pair | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52
Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.12
Output | 0.0066397 | 0.0066397 | 0.0066397 | 0.0 | 0.04
Modify | 11.857 | 11.857 | 11.857 | 0.0 | 64.12
Other | | 0.009629 | | | 0.05
Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09
Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04
Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98
Other | | 0.00478 | | | 0.03
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -134,4 +134,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:19
Total wall time: 0:00:16

22
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00089097 secs
create_atoms CPU = 0.00123286 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -102,21 +102,21 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929
50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929
100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929
Loop time of 6.23322 on 4 procs for 100 steps with 3456 atoms
Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms
Performance: 0.139 ns/day, 173.145 hours/ns, 16.043 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6633 | 1.6906 | 1.7152 | 1.4 | 27.12
Kspace | 0.38875 | 0.41372 | 0.44184 | 3.0 | 6.64
Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38
Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.05118 | 0.053267 | 0.054998 | 0.6 | 0.85
Output | 0.0070119 | 0.0070257 | 0.0070462 | 0.0 | 0.11
Modify | 4.0616 | 4.0629 | 4.0646 | 0.1 | 65.18
Other | | 0.005713 | | | 0.09
Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64
Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04
Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30
Other | | 0.002175 | | | 0.05
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -134,4 +134,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06
Total wall time: 0:00:04

64
examples/SPIN/iron/log.19Nov19.spin.iron.g++.1
View File

@ -19,7 +19,7 @@ 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 = 0.000509977 secs
create_atoms CPU = 0.000422955 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -81,41 +81,41 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392
100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392
150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392
200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392
250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392
300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392
350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392
400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392
450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392
500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392
550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392
600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392
650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392
700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392
750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392
800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392
850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392
900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392
950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392
1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392
Loop time of 2.06841 on 1 procs for 1000 steps with 250 atoms
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.429 394.43342 -1067.2103
50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067
100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991
150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894
200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784
250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166
300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153
350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407
400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297
450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198
500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101
550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1
600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882
650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744
700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595
750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445
800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302
850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171
900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054
950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941
1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822
Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms
Performance: 4.177 ns/day, 5.746 hours/ns, 483.464 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 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 | 0.96898 | 0.96898 | 0.96898 | 0.0 | 46.85
Neigh | 0.005435 | 0.005435 | 0.005435 | 0.0 | 0.26
Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 1.36
Output | 0.0051067 | 0.0051067 | 0.0051067 | 0.0 | 0.25
Modify | 1.0569 | 1.0569 | 1.0569 | 0.0 | 51.10
Other | | 0.003989 | | | 0.19
Pair | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66
Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27
Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37
Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23
Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27
Other | | 0.003381 | | | 0.20
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -133,4 +133,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
Total wall time: 0:00:01

22
examples/SPIN/iron/log.19Nov19.spin.iron.g++.4
View File

@ -19,7 +19,7 @@ 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 = 0.000626087 secs
create_atoms CPU = 0.000705957 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -102,20 +102,20 @@ Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392
950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392
1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392
Loop time of 2.27244 on 4 procs for 1000 steps with 250 atoms
Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms
Performance: 3.802 ns/day, 6.312 hours/ns, 440.055 timesteps/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.33296 | 0.37066 | 0.40364 | 4.3 | 16.31
Neigh | 0.0013368 | 0.0025837 | 0.0056586 | 3.5 | 0.11
Comm | 0.12627 | 0.16094 | 0.20183 | 7.1 | 7.08
Output | 0.0033641 | 0.003438 | 0.0036473 | 0.2 | 0.15
Modify | 1.7249 | 1.7261 | 1.7272 | 0.1 | 75.96
Other | | 0.008682 | | | 0.38
Pair | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38
Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08
Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03
Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12
Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30
Other | | 0.001427 | | | 0.10
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@ -133,4 +133,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
Total wall time: 0:00:01

60
examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1
View File

@ -19,7 +19,7 @@ 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 = 0.000481129 secs
create_atoms CPU = 0.00101709 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -81,41 +81,41 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364
100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364
150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364
200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364
250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364
300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364
350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364
400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364
450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364
500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364
550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364
600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364
650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364
700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364
750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364
800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364
850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364
900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364
950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364
1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364
Loop time of 1.95614 on 1 procs for 1000 steps with 250 atoms
0 0 -1 0 0 1 0 -55.58269 -1097.7914 -1094.5727
50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733
100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751
150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779
200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813
250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848
300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881
350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907
400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924
450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932
500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932
550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925
600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914
650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59
700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886
750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873
800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861
850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852
900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844
950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584
1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837
Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms
Performance: 4.417 ns/day, 5.434 hours/ns, 511.211 timesteps/s
Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 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 | 0.90008 | 0.90008 | 0.90008 | 0.0 | 46.01
Neigh | 0.005214 | 0.005214 | 0.005214 | 0.0 | 0.27
Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 1.33
Output | 0.0045307 | 0.0045307 | 0.0045307 | 0.0 | 0.23
Modify | 1.0168 | 1.0168 | 1.0168 | 0.0 | 51.98
Other | | 0.003449 | | | 0.18
Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98
Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26
Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31
Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20
Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06
Other | | 0.003404 | | | 0.19
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4
View File

@ -19,7 +19,7 @@ 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 = 0.000656843 secs
create_atoms CPU = 0.000651121 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -102,20 +102,20 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
Loop time of 2.38457 on 4 procs for 1000 steps with 250 atoms
Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms
Performance: 3.623 ns/day, 6.624 hours/ns, 419.362 timesteps/s
97.2% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 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 | 0.32773 | 0.36909 | 0.41504 | 6.0 | 15.48
Neigh | 0.0014782 | 0.0015869 | 0.001724 | 0.2 | 0.07
Comm | 0.14716 | 0.19316 | 0.23754 | 8.4 | 8.10
Output | 0.0030437 | 0.0032653 | 0.0035224 | 0.3 | 0.14
Modify | 1.8109 | 1.8139 | 1.8175 | 0.2 | 76.07
Other | | 0.003611 | | | 0.15
Pair | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41
Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08
Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06
Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10
Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25
Other | | 0.001434 | | | 0.10
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 1 0 0 0 1 0 0 0 1
@ -136,4 +136,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
Total wall time: 0:00:01

64
examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00070715 secs
create_atoms CPU = 0.000484943 secs
# setting mass, mag. moments, and interactions for cobalt
@ -81,41 +81,41 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018
50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1018
100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2218.1018
150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2218.1018
200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2218.1018
250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2218.1018
300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2218.1018
350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2218.1018
400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2218.1018
450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2218.1018
500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2218.1018
550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2218.1018
600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2218.1018
650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2218.1018
700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2218.1018
750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2218.1018
800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2218.1018
850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2218.1018
900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2218.1018
950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2218.1018
1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2218.1018
Loop time of 5.15676 on 1 procs for 1000 steps with 500 atoms
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.3068
50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371
100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471
150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748
200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678
250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698
300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136
350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273
400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417
450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873
500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39
550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684
600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342
650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904
700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244
750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034
800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997
850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122
900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547
950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298
1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262
Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms
Performance: 1.675 ns/day, 14.324 hours/ns, 193.920 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 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 | 2.4083 | 2.4083 | 2.4083 | 0.0 | 46.70
Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.33
Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 0.77
Output | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.35
Modify | 2.6657 | 2.6657 | 2.6657 | 0.0 | 51.69
Other | | 0.007864 | | | 0.15
Pair | 2.038 | 2.038 | 2.038 | 0.0 | 47.33
Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36
Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76
Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33
Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10
Other | | 0.005288 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -133,4 +133,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05
Total wall time: 0:00:04

22
examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00071907 secs
create_atoms CPU = 0.000733852 secs
# setting mass, mag. moments, and interactions for cobalt
@ -102,20 +102,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng
900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018
950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018
1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018
Loop time of 3.95668 on 4 procs for 1000 steps with 500 atoms
Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms
Performance: 2.184 ns/day, 10.991 hours/ns, 252.737 timesteps/s
97.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 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 | 0.89404 | 0.99018 | 1.0827 | 8.5 | 25.03
Neigh | 0.0050189 | 0.0053826 | 0.0057576 | 0.5 | 0.14
Comm | 0.23366 | 0.32767 | 0.42737 | 15.2 | 8.28
Output | 0.0078192 | 0.0078953 | 0.0080998 | 0.1 | 0.20
Modify | 2.6171 | 2.6192 | 2.6219 | 0.1 | 66.20
Other | | 0.006363 | | | 0.16
Pair | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94
Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17
Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37
Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19
Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25
Other | | 0.002016 | | | 0.08
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
@ -133,4 +133,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03
Total wall time: 0:00:02

64
examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000488997 secs
create_atoms CPU = 0.00109196 secs
# setting mass, mag. moments, and interactions for cobalt
@ -82,41 +82,41 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905
50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.0904
100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2218.09
150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2218.0896
200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2218.0895
250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2218.0895
300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2218.0896
350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2218.0896
400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2218.0895
450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2218.0894
500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2218.0894
550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2218.0893
600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2218.089
650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2218.089
700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2218.0889
750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2218.0891
800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2218.0892
850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2218.0894
900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2218.0894
950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2218.089
1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2218.0888
Loop time of 5.71018 on 1 procs for 1000 steps with 500 atoms
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.2955
50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258
100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358
150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636
200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566
250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585
300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022
350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158
400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03
450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758
500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785
550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569
600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225
650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787
700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127
750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916
800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876
850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993
900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406
950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149
1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111
Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms
Performance: 1.513 ns/day, 15.862 hours/ns, 175.126 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 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 | 2.7307 | 2.7307 | 2.7307 | 0.0 | 47.82
Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.33
Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.77
Output | 0.036037 | 0.036037 | 0.036037 | 0.0 | 0.63
Modify | 2.8713 | 2.8713 | 2.8713 | 0.0 | 50.28
Other | | 0.009135 | | | 0.16
Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88
Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36
Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75
Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64
Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26
Other | | 0.005233 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -135,4 +135,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05
Total wall time: 0:00:04

22
examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4
View File

@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000617027 secs
create_atoms CPU = 0.000827074 secs
# setting mass, mag. moments, and interactions for cobalt
@ -103,20 +103,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng
900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089
950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891
1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893
Loop time of 3.6142 on 4 procs for 1000 steps with 500 atoms
Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms
Performance: 2.391 ns/day, 10.039 hours/ns, 276.686 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 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 | 0.75407 | 0.87833 | 0.96493 | 8.8 | 24.30
Neigh | 0.004509 | 0.0051936 | 0.0056126 | 0.6 | 0.14
Comm | 0.19147 | 0.28312 | 0.4105 | 16.0 | 7.83
Output | 0.013854 | 0.013948 | 0.014158 | 0.1 | 0.39
Modify | 2.4267 | 2.4282 | 2.4319 | 0.1 | 67.19
Other | | 0.005371 | | | 0.15
Pair | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41
Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16
Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68
Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35
Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32
Other | | 0.002217 | | | 0.09
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
@ -135,4 +135,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03
Total wall time: 0:00:02

44
examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1
View File

@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 1 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.0207078 secs
read_data CPU = 0.0127251 secs
mass 1 58.93
@ -68,31 +68,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -37220.5576936917
10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -37220.5576943558
20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -37220.5576959255
30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -37220.5576982168
40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -37220.5577010151
50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -37220.5577041158
60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -37220.5577073311
70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -37220.5577104779
80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -37220.5577133816
90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -37220.5577158996
100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -37220.5577179524
Loop time of 17.5042 on 1 procs for 100 steps with 8192 atoms
0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918
10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452
20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597
30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609
40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289
50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788
60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967
70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755
80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279
90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998
100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035
Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms
Performance: 0.049 ns/day, 486.227 hours/ns, 5.713 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.4555 | 5.4555 | 5.4555 | 0.0 | 31.17
Neigh | 3.9944 | 3.9944 | 3.9944 | 0.0 | 22.82
Comm | 0.086468 | 0.086468 | 0.086468 | 0.0 | 0.49
Output | 2.7685 | 2.7685 | 2.7685 | 0.0 | 15.82
Modify | 5.1645 | 5.1645 | 5.1645 | 0.0 | 29.50
Other | | 0.0349 | | | 0.20
Pair | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87
Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16
Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39
Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42
Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03
Other | | 0.01854 | | | 0.12
Nlocal: 8192 ave 8192 max 8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -110,4 +110,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:17
Total wall time: 0:00:15

22
examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4
View File

@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 4 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.023248 secs
read_data CPU = 0.0103889 secs
mass 1 58.93
@ -79,20 +79,20 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng
80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381
90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901
100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952
Loop time of 7.30477 on 4 procs for 100 steps with 8192 atoms
Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms
Performance: 0.118 ns/day, 202.910 hours/ns, 13.690 timesteps/s
98.0% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9727 | 2.0433 | 2.1095 | 3.9 | 27.97
Neigh | 1.1665 | 1.3031 | 1.4137 | 8.7 | 17.84
Comm | 0.15743 | 0.31703 | 0.53111 | 28.2 | 4.34
Output | 1.0547 | 1.0747 | 1.094 | 1.4 | 14.71
Modify | 2.5296 | 2.5551 | 2.5794 | 1.1 | 34.98
Other | | 0.01167 | | | 0.16
Pair | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58
Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73
Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37
Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63
Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59
Other | | 0.003968 | | | 0.09
Nlocal: 2048 ave 2061 max 2035 min
Histogram: 1 0 0 1 0 0 1 0 0 1
@ -110,4 +110,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:07
Total wall time: 0:00:04

42
examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1
View File

@ -16,7 +16,7 @@ WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.c
1 by 1 by 1 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.000402927 secs
read_restart CPU = 0.000396967 secs
# setting mass, mag. moments, and interactions
@ -74,31 +74,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720089
1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2205.76487255098
1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2205.76487378396
1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2205.76487555634
1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2205.76487769286
1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2205.7648800529
1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2205.76488256723
1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2205.76488520043
1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2205.76488786887
1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2205.76489041327
1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2205.76489265824
Loop time of 1.05153 on 1 procs for 100 steps with 500 atoms
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222
1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858
1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815
1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596
1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618
1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201
1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359
1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953
1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883
1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392
1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458
Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms
Performance: 0.822 ns/day, 29.209 hours/ns, 95.100 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 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 | 0.3348 | 0.3348 | 0.3348 | 0.0 | 31.84
Neigh | 0.26691 | 0.26691 | 0.26691 | 0.0 | 25.38
Comm | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.76
Output | 0.14892 | 0.14892 | 0.14892 | 0.0 | 14.16
Modify | 0.29137 | 0.29137 | 0.29137 | 0.0 | 27.71
Other | | 0.001526 | | | 0.15
Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93
Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29
Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72
Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93
Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00
Other | | 0.001249 | | | 0.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

20
examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4
View File

@ -15,7 +15,7 @@ read_restart restart_hcp_cobalt.equil
1 by 2 by 2 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.000858784 secs
read_restart CPU = 0.000922918 secs
# setting mass, mag. moments, and interactions
@ -84,20 +84,20 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng
1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888
1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133
1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829
Loop time of 0.603216 on 4 procs for 100 steps with 500 atoms
Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms
Performance: 1.432 ns/day, 16.756 hours/ns, 165.778 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.1203 | 0.12952 | 0.13546 | 1.6 | 21.47
Neigh | 0.064357 | 0.080477 | 0.093005 | 4.4 | 13.34
Comm | 0.016533 | 0.035739 | 0.06195 | 9.9 | 5.92
Output | 0.063324 | 0.065044 | 0.066794 | 0.5 | 10.78
Modify | 0.29023 | 0.29189 | 0.29336 | 0.3 | 48.39
Other | | 0.0005503 | | | 0.09
Pair | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38
Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69
Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31
Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90
Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63
Other | | 0.0003724 | | | 0.09
Nlocal: 125 ave 127 max 122 min
Histogram: 1 0 0 0 1 0 0 0 0 2

40
examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1
View File

@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.001122 secs
create_atoms CPU = 0.000552893 secs
# setting mass, mag. moments, and interactions for cobalt
@ -72,31 +72,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes
Step Time v_magnorm v_emag Temp TotEng
0 0 0.076558814 1.7982359 0 1.7982359
100 0.01 0.077628154 0.73387834 0 0.73387834
200 0.02 0.076678996 -0.4048463 0 -0.4048463
300 0.03 0.079174837 -1.3519103 0 -1.3519103
400 0.04 0.085031632 -3.0345702 0 -3.0345702
500 0.05 0.08702747 -4.0853256 0 -4.0853256
600 0.06 0.087066482 -5.259549 0 -5.259549
700 0.07 0.089788894 -6.629076 0 -6.629076
800 0.08 0.091699611 -8.0574087 0 -8.0574087
900 0.09 0.090038899 -9.2012019 0 -9.2012019
1000 0.1 0.093257309 -10.470452 0 -10.470452
Loop time of 3.56687 on 1 procs for 1000 steps with 500 atoms
0 0 0.076558814 1.7982359 0 0.89911794
100 0.01 0.077628154 0.73387834 0 0.36693917
200 0.02 0.076678996 -0.4048463 0 -0.20242315
300 0.03 0.079174837 -1.3519103 0 -0.67595514
400 0.04 0.085031632 -3.0345702 0 -1.5172851
500 0.05 0.08702747 -4.0853256 0 -2.0426628
600 0.06 0.087066482 -5.259549 0 -2.6297745
700 0.07 0.089788894 -6.629076 0 -3.314538
800 0.08 0.091699611 -8.0574087 0 -4.0287043
900 0.09 0.090038899 -9.2012019 0 -4.600601
1000 0.1 0.093257309 -10.470452 0 -5.2352261
Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms
Performance: 2.422 ns/day, 9.908 hours/ns, 280.358 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.46568 | 0.46568 | 0.46568 | 0.0 | 13.06
Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.62
Output | 1.4417 | 1.4417 | 1.4417 | 0.0 | 40.42
Modify | 1.6335 | 1.6335 | 1.6335 | 0.0 | 45.80
Other | | 0.003845 | | | 0.11
Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58
Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04
Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71
Other | | 0.003624 | | | 0.11
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

20
examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4
View File

@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000901937 secs
create_atoms CPU = 0.000751972 secs
# setting mass, mag. moments, and interactions for cobalt
@ -83,20 +83,20 @@ Step Time v_magnorm v_emag Temp TotEng
800 0.08 0.097960611 -7.8688568 0 -7.8688568
900 0.09 0.10193463 -9.5888008 0 -9.5888008
1000 0.1 0.10831726 -10.76492 0 -10.76492
Loop time of 2.36594 on 4 procs for 1000 steps with 500 atoms
Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms
Performance: 3.652 ns/day, 6.572 hours/ns, 422.665 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13515 | 0.15276 | 0.16507 | 2.8 | 6.46
Pair | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.08478 | 0.10161 | 0.12408 | 4.5 | 4.29
Output | 0.50658 | 0.52938 | 0.55066 | 2.3 | 22.38
Modify | 1.5629 | 1.5794 | 1.6014 | 1.3 | 66.75
Other | | 0.002834 | | | 0.12
Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08
Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67
Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18
Other | | 0.001322 | | | 0.08
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
Total wall time: 0:00:01

42
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1
View File

@ -18,10 +18,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000591993 secs
create_atoms CPU = 0.000998974 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 2.19345e-05 secs
create_atoms CPU = 4.1008e-05 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) = 7.215 | 7.215 | 7.215 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956838
200 0.02 -0.00014757052323624 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713707
300 0.03 2.64982966536903e-05 0.590029694756149 0.590102003120244 5.22539631503911e-05 0.0838351677819021
400 0.04 1.77805448780044e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245033
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433938002
600 0.06 2.24103407431009e-06 0.590257551861528 0.590331542128336 2.99360370345602e-08 0.0838420708305254
700 0.07 7.12179152899672e-07 0.5902614042958 0.590335413637883 2.51559188415894e-09 0.0838423375091772
800 0.08 2.20574733078571e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463501
900 0.09 6.72564339382342e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620733
1000 0.1 2.03001940418668e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944954
Loop time of 0.128906 on 1 procs for 1000 steps with 200 atoms
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518
Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms
98.9% 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 =
0.251043691627 0.0838424398641 0.0838424398945
0.121881906964 0.0368524944375 0.0368524944375
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -115,12 +115,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 87.41
Pair | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.10
Output | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 4.85
Modify | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 2.84
Other | | 0.006197 | | | 4.81
Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08
Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44
Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37
Other | | 0.004197 | | | 4.34
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

18
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4
View File

@ -18,10 +18,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000560045 secs
create_atoms CPU = 0.000770092 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 0.000101089 secs
create_atoms CPU = 7.9155e-05 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -99,9 +99,9 @@ Step Time v_magx v_magz v_magnorm v_tmag TotEng
800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497
900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728
1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951
Loop time of 0.0892034 on 4 procs for 1000 steps with 200 atoms
Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms
91.7% CPU use with 4 MPI tasks x no OpenMP threads
98.7% 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 | 0.032445 | 0.038594 | 0.054315 | 4.6 | 43.27
Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020121 | 0.035668 | 0.042827 | 4.8 | 39.98
Output | 0.0024662 | 0.0025705 | 0.0028648 | 0.3 | 2.88
Modify | 0.00099444 | 0.0010954 | 0.0011995 | 0.2 | 1.23
Other | | 0.01128 | | | 12.64
Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97
Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20
Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41
Other | | 0.01003 | | | 16.23
Nlocal: 50 ave 50 max 50 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

4
examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py
View File

@ -65,8 +65,6 @@ for t in range (0,N):
# calc. average magnetization
Sm = (S1+S2)*0.5
# calc. energy
# en = -hbar*(np.dot(S1,wf1)+np.dot(S2,wf2))
en = -2.0*J0*(np.dot(S1,S2))
en = -J0*(np.dot(S1,S2))
# print res. in ps for comparison with LAMMPS
print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en)
# print(t*dt/1000.0,S1[0],S2[0],S1[1],S2[1],S1[2],S2[2],en)

2
examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py
View File

@ -15,7 +15,7 @@ if len(argv) != 3:
lammps_file = sys.argv[1]
llg_file = sys.argv[2]
t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,5),unpack=True)
t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,7),unpack=True)
t_llg,Sx_llg,Sy_llg,Sz_llg,e_llg = np.loadtxt(llg_file,skiprows=0, usecols=(0,1,2,3,4),unpack=True)
plt.figure()

0
examples/SPIN/test_problems/validation_damped_exchange/run-bench-exchange.sh → examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh
View File

22
examples/SPIN/test_problems/validation_damped_exchange/two_spins.data
View File

@ -1,22 +0,0 @@
LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0
2 atoms
1 atom types
0.0 6.0 xlo xhi
0.0 3.0 ylo yhi
0.0 3.0 zlo zhi
Masses
1 1
Atoms # spin
1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0
2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0
Velocities
1 0.0 0.0 0.0
2 0.0 0.0 0.0

0
examples/SPIN/test_problems/validation_damped_precession/run-bench-prec.sh → examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh
View File

0
examples/SPIN/test_problems/validation_langevin_precession/run-bench-prec.sh → examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh
View File

9
src/SPIN/atom_vec_spin.cpp
View File

@ -848,17 +848,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values)
int AtomVecSpin::data_atom_hybrid(int nlocal, char **values)
{
sp[nlocal][0] = utils::numeric(FLERR,values[0],true,lmp);
sp[nlocal][1] = utils::numeric(FLERR,values[1],true,lmp);
sp[nlocal][2] = utils::numeric(FLERR,values[2],true,lmp);
sp[nlocal][3] = utils::numeric(FLERR,values[0],true,lmp);
sp[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp);
sp[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp);
sp[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp);
double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] +
sp[nlocal][1]*sp[nlocal][1] +
sp[nlocal][2]*sp[nlocal][2]);
sp[nlocal][0] *= inorm;
sp[nlocal][1] *= inorm;
sp[nlocal][2] *= inorm;
sp[nlocal][3] = utils::numeric(FLERR,values[3],true,lmp);
return 4;
}

2
src/SPIN/pair_spin_dipole_long.cpp
View File

@ -296,7 +296,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
if (rsq <= local_cut2) {
evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] +
spi[2]*fmi[2];
evdwl *= hbar;
evdwl *= 0.5*hbar;
}
} else evdwl = 0.0;