Loading doc/src/fix_precession_spin.rst +6 −0 Original line number Diff line number Diff line Loading @@ -76,6 +76,7 @@ function for the same parameters. .. image:: JPG/zeeman_langevin.jpg :align: center :width: 600 The temperature effects are accounted for by connecting the spin :math:`i` to a thermal bath using a Langevin thermostat (see Loading Loading @@ -154,6 +155,11 @@ The *precession/spin* style is part of the SPIN package. This style is only enabled if LAMMPS was built with this package, and if the atom_style "spin" was declared. See the :doc:`Build package <Build_package>` doc page for more info. The *precession/spin* style can only be declared once. If more than one precession type (for example combining an anisotropy and a Zeeman interactions) has to be declared, they have to be chained in the same command line (as shown in the examples above). Related commands """""""""""""""" Loading doc/src/min_modify.rst +1 −2 Original line number Diff line number Diff line Loading @@ -87,8 +87,7 @@ The choice of a norm can be modified for the min styles *cg*\ , *sd*\ the 2-norm (Euclidean length) of the global force vector: .. math:: || \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N} || \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2} The *max* norm computes the length of the 3-vector force for each atom (2-norm), and takes the maximum value of those across Loading examples/SPIN/bfo/in.spin.bfo +4 −4 Original line number Diff line number Diff line Loading @@ -27,7 +27,8 @@ 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 Loading @@ -43,9 +44,8 @@ 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] Loading examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 +129 −0 Original line number Diff line number Diff line LAMMPS (30 Oct 2019) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal Loading @@ -17,7 +19,7 @@ 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 = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo Loading @@ -34,7 +36,8 @@ 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 Loading @@ -50,9 +53,8 @@ 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] Loading Loading @@ -81,72 +83,32 @@ 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 100.0% CPU use with 1 MPI tasks x no OpenMP threads Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 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 | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 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 | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -164,4 +126,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:13 Total wall time: 0:00:12 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 +129 −0 Original line number Diff line number Diff line LAMMPS (30 Oct 2019) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal Loading @@ -17,7 +19,7 @@ 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 = 0.000847816 secs # setting mass, mag. moments, and interactions for bfo Loading @@ -34,7 +36,8 @@ 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 Loading @@ -50,9 +53,8 @@ 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] Loading Loading @@ -81,72 +83,32 @@ 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 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s 99.9% CPU use with 4 MPI tasks x 1 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 | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10 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 | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72 Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35 Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76 Other | | 0.002516 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading Loading
doc/src/fix_precession_spin.rst +6 −0 Original line number Diff line number Diff line Loading @@ -76,6 +76,7 @@ function for the same parameters. .. image:: JPG/zeeman_langevin.jpg :align: center :width: 600 The temperature effects are accounted for by connecting the spin :math:`i` to a thermal bath using a Langevin thermostat (see Loading Loading @@ -154,6 +155,11 @@ The *precession/spin* style is part of the SPIN package. This style is only enabled if LAMMPS was built with this package, and if the atom_style "spin" was declared. See the :doc:`Build package <Build_package>` doc page for more info. The *precession/spin* style can only be declared once. If more than one precession type (for example combining an anisotropy and a Zeeman interactions) has to be declared, they have to be chained in the same command line (as shown in the examples above). Related commands """""""""""""""" Loading
doc/src/min_modify.rst +1 −2 Original line number Diff line number Diff line Loading @@ -87,8 +87,7 @@ The choice of a norm can be modified for the min styles *cg*\ , *sd*\ the 2-norm (Euclidean length) of the global force vector: .. math:: || \vec{F} ||_{2} = \sqrt{\vec{F}_1+ \cdots + \vec{F}_N} || \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2} The *max* norm computes the length of the 3-vector force for each atom (2-norm), and takes the maximum value of those across Loading
examples/SPIN/bfo/in.spin.bfo +4 −4 Original line number Diff line number Diff line Loading @@ -27,7 +27,8 @@ 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 Loading @@ -43,9 +44,8 @@ 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] Loading
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 +129 −0 Original line number Diff line number Diff line LAMMPS (30 Oct 2019) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal Loading @@ -17,7 +19,7 @@ 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 = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo Loading @@ -34,7 +36,8 @@ 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 Loading @@ -50,9 +53,8 @@ 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] Loading Loading @@ -81,72 +83,32 @@ 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 100.0% CPU use with 1 MPI tasks x no OpenMP threads Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 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 | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 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 | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -164,4 +126,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:13 Total wall time: 0:00:12
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4→examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 +129 −0 Original line number Diff line number Diff line LAMMPS (30 Oct 2019) LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal Loading @@ -17,7 +19,7 @@ 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 = 0.000847816 secs # setting mass, mag. moments, and interactions for bfo Loading @@ -34,7 +36,8 @@ 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 Loading @@ -50,9 +53,8 @@ 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] Loading Loading @@ -81,72 +83,32 @@ 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 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s 99.9% CPU use with 4 MPI tasks x 1 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 | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10 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 | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72 Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35 Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76 Other | | 0.002516 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading
