Commit2 JT 300320 (547d29d0) · Commits · 郑智淋 / lammps

examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1→examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1

+127 −0

Original line number	Diff line number	Diff line
		LAMMPS (30 Oct 2019)
		LAMMPS (18 Feb 2020)
		# layer sc iron atoms (in the [001] plane) in bismuth oxide

		units metal
		@@ -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 = 0.00226784 secs
		create_atoms CPU = 0.00285411 secs

		# setting mass, mag. moments, and interactions for bfo

		@@ -34,7 +34,8 @@ pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
		fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0
		fix_modify 1 energy yes
		fix 2 all langevin/spin 0.0 0.1 21
		fix 3 all nve/spin lattice frozen

		@@ -50,9 +51,8 @@ variable magnorm equal c_out_mag[4]
		variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		#thermo_style custom step time v_magnorm v_emag temp etotal
		thermo_style custom step time v_magnorm pe ke v_emag temp etotal
		thermo 10
		thermo_style custom step time v_magnorm pe v_emag temp etotal
		thermo 50

		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
		@@ -81,72 +81,32 @@ Neighbor list info ...
		stencil: none
		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 -0.059343109 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
		Step Time v_magnorm PotEng v_emag Temp TotEng
		0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967
		50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482
		100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773
		150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121
		200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892
		250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058
		300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564
		350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392
		400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802
		450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322
		500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416
		Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms

		Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 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 \| 3.8138 \| 3.8138 \| 3.8138 \| 0.0 \| 28.16
		Pair \| 3.7965 \| 3.7965 \| 3.7965 \| 0.0 \| 27.82
		Neigh \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		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
		Comm \| 0.011697 \| 0.011697 \| 0.011697 \| 0.0 \| 0.09
		Output \| 0.049061 \| 0.049061 \| 0.049061 \| 0.0 \| 0.36
		Modify \| 9.7741 \| 9.7741 \| 9.7741 \| 0.0 \| 71.63
		Other \| \| 0.01323 \| \| \| 0.10

		Nlocal: 5780 ave 5780 max 5780 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4→examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4

+127 −0

Original line number	Diff line number	Diff line
		LAMMPS (30 Oct 2019)
		LAMMPS (18 Feb 2020)
		# layer sc iron atoms (in the [001] plane) in bismuth oxide

		units metal
		@@ -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 = 0.00149798 secs
		create_atoms CPU = 0.00101209 secs

		# setting mass, mag. moments, and interactions for bfo

		@@ -34,7 +34,8 @@ pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0
		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
		fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 0.00033 0.0 0.0 1.0
		fix_modify 1 energy yes
		fix 2 all langevin/spin 0.0 0.1 21
		fix 3 all nve/spin lattice frozen

		@@ -50,9 +51,8 @@ variable magnorm equal c_out_mag[4]
		variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		#thermo_style custom step time v_magnorm v_emag temp etotal
		thermo_style custom step time v_magnorm pe ke v_emag temp etotal
		thermo 10
		thermo_style custom step time v_magnorm pe v_emag temp etotal
		thermo 50

		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
		@@ -81,72 +81,32 @@ Neighbor list info ...
		stencil: none
		bin: none
		Per MPI rank memory allocation (min/avg/max) = 7.744 \| 7.744 \| 7.744 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 -0.87359359 0 -0.8847354 0 -0.87359359
		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 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482
		70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914
		80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886
		90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458
		100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698
		110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677
		120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469
		130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115
		140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468
		150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496
		160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316
		170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335
		180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625
		190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255
		200 0.04 0.0092065755 -5.0941291 0 -5.1064403 0 -5.0941291
		210 0.042 0.0091601024 -5.3397792 0 -5.3521339 0 -5.3397792
		220 0.044 0.0091132478 -5.5851813 0 -5.5975736 0 -5.5851813
		230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404
		240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609
		250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467
		260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011
		270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627
		280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266
		290 0.058 0.0087746006 -7.296402 0 -7.3088682 0 -7.296402
		300 0.06 0.0087247648 -7.5399545 0 -7.5524024 0 -7.5399545
		310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854
		320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956
		330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858
		340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564
		350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078
		360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403
		370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543
		380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501
		390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281
		400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888
		410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533
		420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462
		430 0.086 0.0080539925 -10.686176 0 -10.697793 0 -10.686176
		440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676
		450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966
		460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045
		470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917
		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 3.94852 on 4 procs for 500 steps with 5780 atoms

		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
		Step Time v_magnorm PotEng v_emag Temp TotEng
		0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967
		50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482
		100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773
		150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121
		200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892
		250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058
		300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564
		350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392
		400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802
		450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322
		500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416
		Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms

		Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 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 \| 0.97416 \| 0.98668 \| 1.0022 \| 1.0 \| 24.99
		Pair \| 0.94501 \| 0.96064 \| 0.98328 \| 1.7 \| 24.70
		Neigh \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		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
		Comm \| 0.025942 \| 0.051198 \| 0.068365 \| 7.9 \| 1.32
		Output \| 0.01292 \| 0.012939 \| 0.012979 \| 0.0 \| 0.33
		Modify \| 2.8601 \| 2.8619 \| 2.8649 \| 0.1 \| 73.59
		Other \| \| 0.002178 \| \| \| 0.06

		Nlocal: 1445 ave 1445 max 1445 min
		Histogram: 4 0 0 0 0 0 0 0 0 0

examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1→examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1

+140 −0

Original line number	Diff line number	Diff line
		LAMMPS (30 Oct 2019)
		LAMMPS (18 Feb 2020)
		# fcc cobalt in a 3d periodic box

		clear
		@@ -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 = 0.000470161 secs
		create_atoms CPU = 0.000594854 secs

		# setting mass, mag. moments, and interactions for fcc cobalt

		@@ -52,8 +52,6 @@ compute out_pe all pe
		compute out_ke all ke
		compute out_temp all temp

		thermo_style custom f_1

		variable magx equal c_out_mag[1]
		variable magy equal c_out_mag[2]
		variable magz equal c_out_mag[3]
		@@ -61,7 +59,7 @@ variable magnorm equal c_out_mag[4]
		variable emag equal c_out_mag[5]
		variable tmag equal c_out_mag[6]

		thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal
		thermo_style custom step time v_magx v_magy v_magnorm pe v_emag temp etotal
		thermo 50

		# compute outsp all property/atom spx spy spz sp fmx fmy fmz
		@@ -86,42 +84,42 @@ Neighbor list info ...
		stencil: full/bin/3d
		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 -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
		Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
		0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129
		50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129
		100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129
		150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129
		200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129
		250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129
		300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129
		350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129
		400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129
		450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129
		500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129
		550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129
		600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129
		650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129
		700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129
		750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129
		800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129
		850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129
		900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129
		950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129
		1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129
		Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms

		Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 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 \| 2.3116 \| 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
		Pair \| 2.2974 \| 2.2974 \| 2.2974 \| 0.0 \| 49.96
		Neigh \| 0.011754 \| 0.011754 \| 0.011754 \| 0.0 \| 0.26
		Comm \| 0.034065 \| 0.034065 \| 0.034065 \| 0.0 \| 0.74
		Output \| 0.00037885 \| 0.00037885 \| 0.00037885 \| 0.0 \| 0.01
		Modify \| 2.2502 \| 2.2502 \| 2.2502 \| 0.0 \| 48.93
		Other \| \| 0.005026 \| \| \| 0.11

		Nlocal: 500 ave 500 max 500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

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