Commit2 JT 112219 (8bca0b13) · Commits · 郑智淋 / lammps

doc/src/pair_spin_exchange.rst

+3 −1

Original line number	Diff line number	Diff line
		@@ -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

doc/txt/pair_spin_exchange.txt

+3 −2

Original line number	Diff line number	Diff line
		@@ -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)

examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1

+62 −62

Original line number	Diff line number	Diff line
		@@ -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

		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
		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: 0.638 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

examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4

+10 −10

Original line number	Diff line number	Diff line
		@@ -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

examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1

+33 −33

Original line number	Diff line number	Diff line
		@@ -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

		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
		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: 1.870 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

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