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Merge pull request #4481 from akohlmey/collected-small-fixes

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Collected small fixes and changes
This commit is contained in:
Axel Kohlmeyer
2025-03-14 18:10:14 -04:00
committed by GitHub
parent 55eeaca69c 4e0d37ecc2
commit 3aba21f6e2
126 changed files with 3796 additions and 9645 deletions
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10255
examples/SPIN/read_restart/Norm_randXY_8x8x32.data
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57
examples/SPIN/read_restart/in.spin.read_data
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@ -1,45 +1,46 @@
units metal
dimension 3
boundary p p p
units metal
dimension 3
boundary p p p
atom_style spin
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data Norm_randXY_8x8x32.data
atom_modify map array
read_data Norm_randXY_8x8x32.data
replicate 1 1 2
mass 1 58.93
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify 1 sort id
run 100

54
examples/SPIN/read_restart/in.spin.restart
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@ -1,49 +1,49 @@
# start a spin-lattice simulation from a data file
units metal
atom_style spin
units metal
atom_style spin
dimension 3
boundary p p p
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
atom_modify map array
read_restart restart_hcp_cobalt.equil
read_restart restart_hcp_cobalt.equil
# setting mass, mag. moments, and interactions
mass 1 58.93
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
run 100

64
examples/SPIN/read_restart/in.spin.write_restart
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@ -1,54 +1,54 @@
# fcc cobalt in a 3d periodic box
units metal
atom_style spin
units metal
atom_style spin
dimension 3
boundary p p p
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
atom_modify map array
lattice hcp 2.5071
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
lattice hcp 2.5071
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.93
mass 1 58.93
set group all spin/random 31 1.72
set group all spin/atom/random 31 1.72
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice frozen
timestep 0.0001
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
variable magz equal c_out_mag[3]
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 pe v_emag temp etotal
thermo 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
write_restart restart_hcp_cobalt.equil
compute outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify 100 sort id
run 1000
write_restart restart_hcp_cobalt.equil

136
examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 Normal file
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@ -0,0 +1,136 @@
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
units metal
dimension 3
boundary p p p
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data Norm_randXY_8x8x32.data
Reading data file ...
orthogonal box = (0 0 0) to (15 28.32 13.68)
1 by 1 by 1 MPI processor grid
reading atoms ...
1024 atoms
reading velocities ...
1024 velocities
read_data CPU = 0.004 seconds
replicate 1 1 2
Replication is creating a 1x1x2 = 2 times larger system...
orthogonal box = (0 0 0) to (15 28.32 27.36)
1 by 1 by 1 MPI processor grid
2048 atoms
replicate CPU = 0.001 seconds
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify 1 sort id
run 100
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.499539
ghost atom cutoff = 7.499539
binsize = 3.7497695, bins = 5 8 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on, cut 7.499539
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.082 | 9.082 | 9.082 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
0 0 0.99566943155533 116726.359107918 -852.392312873949 34.9207785637842 0 116726.359107918
20 0.002 0.995669416541629 70905.5692189811 -849.222504107045 34.647400481739 172820.122486868 116632.998844426
40 0.004 0.995669401356638 71221.2391274615 -848.368415908416 34.9759984641547 171555.103338675 116613.950357609
60 0.006 0.995669394598344 69647.7523345612 -845.585158124559 36.100016238044 177502.681559427 116614.166097826
80 0.008 0.995669395756676 107415.560454437 -846.200871523815 37.9775024824566 35031.4099604677 116684.714477685
100 0.01 0.995669403283478 63849.6798250643 -836.341677782106 39.680777051272 199492.565587335 116634.518317396
Loop time of 2.97847 on 1 procs for 100 steps with 2048 atoms
Performance: 0.290 ns/day, 82.735 hours/ns, 33.574 timesteps/s, 68.760 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 34.79
Neigh | 0.78559 | 0.78559 | 0.78559 | 0.0 | 26.38
Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 0.45
Output | 0.00026908 | 0.00026908 | 0.00026908 | 0.0 | 0.01
Modify | 1.1415 | 1.1415 | 1.1415 | 0.0 | 38.33
Other | | 0.001761 | | | 0.06
Nlocal: 2048 ave 2048 max 2048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7952 ave 7952 max 7952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 314944 ave 314944 max 314944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 629888 ave 629888 max 629888 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 629888
Ave neighs/atom = 307.5625
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:03

136
examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 Normal file
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@ -0,0 +1,136 @@
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
units metal
dimension 3
boundary p p p
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data Norm_randXY_8x8x32.data
Reading data file ...
orthogonal box = (0 0 0) to (15 28.32 13.68)
2 by 2 by 1 MPI processor grid
reading atoms ...
1024 atoms
reading velocities ...
1024 velocities
read_data CPU = 0.004 seconds
replicate 1 1 2
Replication is creating a 1x1x2 = 2 times larger system...
orthogonal box = (0 0 0) to (15 28.32 27.36)
1 by 2 by 2 MPI processor grid
2048 atoms
replicate CPU = 0.002 seconds
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify 1 sort id
run 100
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.499539
ghost atom cutoff = 7.499539
binsize = 3.7497695, bins = 5 8 8
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on, cut 7.499539
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.812 | 5.812 | 5.812 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
0 0 0.995669431555328 116726.359107923 -852.39231287395 34.9207785637843 0 116726.359107923
20 0.002 0.995669419512638 70905.5692199804 -849.222502855646 34.6474282239503 172820.122483292 116632.998844479
40 0.004 0.995669419108591 71221.2391285209 -848.368412494784 34.97611050919 171555.103335676 116613.950357875
60 0.006 0.99566940895435 69647.7523345112 -845.585157291247 36.1001312564486 177502.681560664 116614.166098104
80 0.008 0.995669417344697 107415.560454912 -846.200874451992 37.9776090859263 35031.4099596403 116684.714477941
100 0.01 0.995669427709463 63849.6798245944 -836.341678212079 39.6809090980074 199492.565591024 116634.518317902
Loop time of 0.991506 on 4 procs for 100 steps with 2048 atoms
Performance: 0.871 ns/day, 27.542 hours/ns, 100.857 timesteps/s, 206.554 katom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.31016 | 0.31287 | 0.31496 | 0.3 | 31.56
Neigh | 0.21999 | 0.22957 | 0.23793 | 1.7 | 23.15
Comm | 0.015231 | 0.025975 | 0.036137 | 6.0 | 2.62
Output | 0.00012037 | 0.00014855 | 0.0001849 | 0.0 | 0.01
Modify | 0.4213 | 0.42166 | 0.42201 | 0.0 | 42.53
Other | | 0.001272 | | | 0.13
Nlocal: 512 ave 521 max 503 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 4112 ave 4121 max 4103 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 78736 ave 80265 max 77207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 157472 ave 160276 max 154668 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 629888
Ave neighs/atom = 307.5625
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:01

135
examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 Normal file
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@ -0,0 +1,135 @@
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# start a spin-lattice simulation from a data file
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
read_restart restart_hcp_cobalt.equil
Reading restart file ...
restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025
restoring atom style spin from restart
orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
1 by 1 by 1 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.000 seconds
# setting mass, mag. moments, and interactions
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.499539
ghost atom cutoff = 7.499539
binsize = 3.7497695, bins = 4 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on, cut 7.499539
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220)
Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.255 | 5.255 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
1000 0.1 0.0932563992120983 -2200.23506043127 -5.23510819573568 2608.1272233749 0 -2200.23506043127
1020 0.102 0.0932564226983496 -2200.24431693921 -5.24438874766875 2636.89284253705 0.143502110493468 -2200.23506093651
1040 0.104 0.0932564330551733 -2200.27026761331 -5.27068764778909 2646.09012775508 0.545814389665464 -2200.23506214178
1060 0.106 0.0932564065525508 -2200.30841491752 -5.31025431862422 2627.26990645217 1.13721564075693 -2200.23506358487
1080 0.108 0.0932563850278094 -2200.35339675793 -5.35874497582981 2585.24230543411 1.83458183455181 -2200.23506473927
1100 0.11 0.0932563977118321 -2200.40087596139 -5.41289411193204 2540.00857034711 2.5706738278606 -2200.23506541119
Loop time of 0.473574 on 1 procs for 100 steps with 500 atoms
Performance: 1.824 ns/day, 13.155 hours/ns, 211.160 timesteps/s, 105.580 katom-step/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12025 | 0.12025 | 0.12025 | 0.0 | 25.39
Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 31.49
Comm | 0.0047587 | 0.0047587 | 0.0047587 | 0.0 | 1.00
Output | 0.07234 | 0.07234 | 0.07234 | 0.0 | 15.28
Modify | 0.12645 | 0.12645 | 0.12645 | 0.0 | 26.70
Other | | 0.0006494 | | | 0.14
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2534 ave 2534 max 2534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 36500 ave 36500 max 36500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 73000 ave 73000 max 73000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 73000
Ave neighs/atom = 146
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:00

136
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@ -0,0 +1,136 @@
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# start a spin-lattice simulation from a data file
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
read_restart restart_hcp_cobalt.equil
Reading restart file ...
restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025
WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:628)
restoring atom style spin from restart
orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
1 by 2 by 2 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.001 seconds
# setting mass, mag. moments, and interactions
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.499539
ghost atom cutoff = 7.499539
binsize = 3.7497695, bins = 4 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on, cut 7.499539
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220)
Per MPI rank memory allocation (min/avg/max) = 5.188 | 5.188 | 5.188 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
1000 0.1 0.0932563992120983 -2200.23506043087 -5.23510819573568 2608.1272233749 0 -2200.23506043087
1020 0.102 0.0932564663999882 -2200.24431693996 -5.24438874845296 2636.89226887198 0.14350212264756 -2200.23506093648
1040 0.104 0.0932565837400281 -2200.27026761822 -5.27068765273516 2646.08966888271 0.545814465748645 -2200.23506214179
1060 0.106 0.0932567073488227 -2200.30841492456 -5.31025432590717 2627.27001685206 1.13721574991944 -2200.23506358486
1080 0.108 0.0932567401022577 -2200.35339675946 -5.35874497805351 2585.24242001276 1.83458185842719 -2200.23506473925
1100 0.11 0.0932566884738387 -2200.4008759633 -5.41289411525345 2540.00813568378 2.57067385759474 -2200.23506541119
Loop time of 0.180477 on 4 procs for 100 steps with 500 atoms
Performance: 4.787 ns/day, 5.013 hours/ns, 554.088 timesteps/s, 277.044 katom-step/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033968 | 0.034363 | 0.035109 | 0.2 | 19.04
Neigh | 0.035043 | 0.03728 | 0.040013 | 0.9 | 20.66
Comm | 0.0049574 | 0.0073867 | 0.0089549 | 1.7 | 4.09
Output | 0.021087 | 0.023594 | 0.026417 | 1.3 | 13.07
Modify | 0.074785 | 0.07749 | 0.079892 | 0.7 | 42.94
Other | | 0.0003627 | | | 0.20
Nlocal: 125 ave 136 max 117 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 1387 ave 1395 max 1376 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 9125 ave 9972 max 8559 min
Histogram: 1 0 1 1 0 0 0 0 0 1
FullNghs: 18250 ave 19856 max 17082 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 73000
Ave neighs/atom = 146
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:00

142
examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 Normal file
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@ -0,0 +1,142 @@
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
create_atoms CPU = 0.000 seconds
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.93
set group all spin/atom/random 31 1.72
Setting atom values ...
500 settings made for spin/atom/random
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
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 pe v_emag temp etotal
thermo 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify 100 sort id
run 1000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 10 steps, delay = 20 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.1
ghost atom cutoff = 4.1
binsize = 2.05, bins = 7 11 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.78 | 4.78 | 4.78 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
100 0.01 0.077627966 0.36694275 0.36694275 0 0.36694275
200 0.02 0.076678387 -0.20241504 -0.20241504 0 -0.20241504
300 0.03 0.079174207 -0.67593525 -0.67593525 0 -0.67593525
400 0.04 0.085031074 -1.5172826 -1.5172826 0 -1.5172826
500 0.05 0.087026279 -2.042653 -2.042653 0 -2.042653
600 0.06 0.087064628 -2.6297295 -2.6297295 0 -2.6297295
700 0.07 0.089787949 -3.3144767 -3.3144767 0 -3.3144767
800 0.08 0.091698615 -4.028707 -4.028707 0 -4.028707
900 0.09 0.090031988 -4.6007241 -4.6007241 0 -4.6007241
1000 0.1 0.093256399 -5.2351082 -5.2351082 0 -5.2351082
Loop time of 0.710555 on 1 procs for 1000 steps with 500 atoms
Performance: 12.160 ns/day, 1.974 hours/ns, 1407.350 timesteps/s, 703.675 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12852 | 0.12852 | 0.12852 | 0.0 | 18.09
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 1.74
Output | 0.00014522 | 0.00014522 | 0.00014522 | 0.0 | 0.02
Modify | 0.56835 | 0.56835 | 0.56835 | 0.0 | 79.99
Other | | 0.001145 | | | 0.16
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1221 ave 1221 max 1221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 10000 ave 10000 max 10000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 10000
Ave neighs/atom = 20
Neighbor list builds = 0
Dangerous builds = 0
write_restart restart_hcp_cobalt.equil
System init for write_restart ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Total wall time: 0:00:00

142
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@ -0,0 +1,142 @@
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
create_atoms CPU = 0.001 seconds
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.93
set group all spin/atom/random 31 1.72
Setting atom values ...
500 settings made for spin/atom/random
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
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 pe v_emag temp etotal
thermo 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
#dump_modify 100 sort id
run 1000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042
@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 10 steps, delay = 20 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.1
ghost atom cutoff = 4.1
binsize = 2.05, bins = 7 11 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.732 | 4.732 | 4.733 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
100 0.01 0.078299852 0.44131103 0.44131103 0 0.44131103
200 0.02 0.081260369 -0.2174146 -0.2174146 0 -0.2174146
300 0.03 0.081195064 -0.87039697 -0.87039697 0 -0.87039697
400 0.04 0.087298284 -1.7069593 -1.7069593 0 -1.7069593
500 0.05 0.087663192 -2.1882865 -2.1882865 0 -2.1882865
600 0.06 0.091713114 -2.926766 -2.926766 0 -2.926766
700 0.07 0.093779218 -3.3532704 -3.3532704 0 -3.3532704
800 0.08 0.097960251 -3.9343481 -3.9343481 0 -3.9343481
900 0.09 0.10193598 -4.7944099 -4.7944099 0 -4.7944099
1000 0.1 0.10832963 -5.3823924 -5.3823924 0 -5.3823924
Loop time of 0.40066 on 4 procs for 1000 steps with 500 atoms
Performance: 21.564 ns/day, 1.113 hours/ns, 2495.885 timesteps/s, 1.248 Matom-step/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032435 | 0.033013 | 0.033957 | 0.3 | 8.24
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.016106 | 0.016898 | 0.017915 | 0.5 | 4.22
Output | 0.00012331 | 0.00013523 | 0.00016852 | 0.0 | 0.03
Modify | 0.34913 | 0.34974 | 0.35017 | 0.1 | 87.29
Other | | 0.0008755 | | | 0.22
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 597.5 ave 600 max 595 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 2500 ave 2500 max 2500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 10000
Ave neighs/atom = 20
Neighbor list builds = 0
Dangerous builds = 0
write_restart restart_hcp_cobalt.equil
System init for write_restart ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Total wall time: 0:00:00

110
examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1
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@ -1,110 +0,0 @@
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
units metal
dimension 3
boundary p p p
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data Norm_randXY_8x8x32.data
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
1 by 1 by 1 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.022048 secs
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
Neighbor list info ...
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.49954
ghost atom cutoff = 7.49954
binsize = 3.74977, bins = 8 8 31
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918
20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577
40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299
60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712
80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233
100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644
Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms
Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20
Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28
Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39
Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93
Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10
Other | | 0.01477 | | | 0.10
Nlocal: 8192 ave 8192 max 8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 14621 ave 14621 max 14621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 573440 ave 573440 max 573440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1146880
Ave neighs/atom = 140
Neighbor list builds = 100
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:14

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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
units metal
dimension 3
boundary p p p
atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
read_data Norm_randXY_8x8x32.data
orthogonal box = (0 0 0) to (28.32 28.32 113.28)
1 by 1 by 4 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.013634 secs
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs and computes
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
Neighbor list info ...
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.49954
ghost atom cutoff = 7.49954
binsize = 3.74977, bins = 8 8 31
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997
20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582
40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308
60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071
80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226
100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646
Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms
Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33
Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78
Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03
Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11
Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64
Other | | 0.005046 | | | 0.12
Nlocal: 2048 ave 2061 max 2035 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 5765 ave 5778 max 5752 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 143360 ave 144262 max 142469 min
Histogram: 1 0 0 1 0 0 1 0 0 1
FullNghs: 286720 ave 288540 max 284900 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 1146880
Ave neighs/atom = 140
Neighbor list builds = 100
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

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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
# start a spin-lattice simulation from a data file
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
read_restart restart_hcp_cobalt.equil
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:736)
restoring atom style spin from restart
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.00179696 secs
# setting mass, mag. moments, and interactions
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
Neighbor list info ...
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.49954
ghost atom cutoff = 7.49954
binsize = 3.74977, bins = 4 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -2200.38241212222 -5.38245988668244 2538.4247868621 0 -2200.38241212222
1020 0.002 0.108317318495042 -2200.39172132133 -5.39179331134703 2513.42968070374 0.144319963844279 -2200.38241256643
1040 0.004 0.108317415558744 -2200.41811580407 -5.418541526637 2478.87571728648 0.553516420254567 -2200.38241354532
1060 0.006 0.108317473592946 -2200.45801216332 -5.45990062771403 2449.77257658726 1.17203792179707 -2200.38241476526
1080 0.008 0.108317450745396 -2200.5068824087 -5.51245983698347 2427.25022669715 1.92968606059505 -2200.3824160902
1100 0.01 0.108317381572202 -2200.55976028827 -5.57250071024394 2400.86131889957 2.74946927499959 -2200.38241728649
Loop time of 0.954493 on 1 procs for 100 steps with 500 atoms
Performance: 0.905 ns/day, 26.514 hours/ns, 104.768 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 | 0.27043 | 0.27043 | 0.27043 | 0.0 | 28.33
Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 27.40
Comm | 0.0071123 | 0.0071123 | 0.0071123 | 0.0 | 0.75
Output | 0.14169 | 0.14169 | 0.14169 | 0.0 | 14.84
Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 28.56
Other | | 0.001178 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2534 ave 2534 max 2534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 36500 ave 36500 max 36500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 73000 ave 73000 max 73000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 73000
Ave neighs/atom = 146
Neighbor list builds = 100
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

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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
# start a spin-lattice simulation from a data file
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
read_restart restart_hcp_cobalt.equil
restoring atom style spin from restart
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.00173593 secs
# setting mass, mag. moments, and interactions
mass 1 58.93
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# define outputs
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 20
thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
Neighbor list info ...
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.49954
ghost atom cutoff = 7.49954
binsize = 3.74977, bins = 4 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182
1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644
1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532
1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526
1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902
1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649
Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms
Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93
Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02
Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40
Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07
Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49
Other | | 0.0003826 | | | 0.09
Nlocal: 125 ave 127 max 122 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 1387 ave 1390 max 1385 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 9125 ave 9272 max 8945 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 18250 ave 18542 max 17812 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 73000
Ave neighs/atom = 146
Neighbor list builds = 100
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00

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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
# fcc cobalt in a 3d periodic box
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
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 = 0.000952005 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
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 pe v_emag temp etotal
thermo 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.1
ghost atom cutoff = 4.1
binsize = 2.05, bins = 7 11 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917
200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315
300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514
400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851
500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628
600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745
700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538
800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043
900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601
1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261
Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms
Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60
Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94
Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70
Other | | 0.00367 | | | 0.11
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1221 ave 1221 max 1221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 10000 ave 10000 max 10000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 10000
Ave neighs/atom = 20
Neighbor list builds = 0
Dangerous builds = 0
write_restart restart_hcp_cobalt.equil
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

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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
# fcc cobalt in a 3d periodic box
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
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 = 0.000663042 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
pair_style spin/exchange 4.0
pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 100.0 0.01 21
fix 3 all nve/spin lattice frozen
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
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 pe v_emag temp etotal
thermo 100
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.1
ghost atom cutoff = 4.1
binsize = 2.05, bins = 7 11 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792
200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361
300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046
400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519
500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045
600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461
700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314
800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284
900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004
1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599
Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms
Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49
Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73
Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67
Other | | 0.001558 | | | 0.09
Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 597.5 ave 600 max 595 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 2500 ave 2500 max 2500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 10000
Ave neighs/atom = 20
Neighbor list builds = 0
Dangerous builds = 0
write_restart restart_hcp_cobalt.equil
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

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examples/SPIN/read_restart/restart_hcp_cobalt.equil
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