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Merge pull request #1967 from julient31/neel-rework 

Correct issue #1959 and correct issues in SPIN package
This commit is contained in:
Axel Kohlmeyer 2020-04-14 21:32:37 -04:00 committed by GitHub
parent 8daf0c56d2 5eee4cb1ba
commit c50e49fce4
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GPG Key ID: 4AEE18F83AFDEB23
100 changed files with 33163 additions and 2592 deletions
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6
doc/src/fix_precession_spin.rst
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@ -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
@ -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
""""""""""""""""

3
doc/src/min_modify.rst
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@ -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

8
examples/SPIN/bfo/in.spin.bfo
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@ -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
@ -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]

129
examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1 Normal file
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@ -0,0 +1,129 @@
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
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
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 = 0.00263691 secs
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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 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
timestep 0.0002
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 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]
run 500
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
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 | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
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
Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:12

129
examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4 Normal file
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@ -0,0 +1,129 @@
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
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
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 = 0.000847816 secs
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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 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
timestep 0.0002
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 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]
run 500
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes
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 | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
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
Nghost: 555 ave 555 max 555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23120 ave 23120 max 23120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

167
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1
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@ -1,167 +0,0 @@
LAMMPS (30 Oct 2019)
# layer sc iron atoms (in the [001] plane) in bismuth oxide
units metal
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
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
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice frozen
timestep 0.0002
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 v_emag temp etotal
thermo_style custom step time v_magnorm pe ke v_emag temp etotal
thermo 10
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]
run 500
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
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
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16
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
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1065 ave 1065 max 1065 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: 92480 ave 92480 max 92480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:13

167
examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4
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@ -1,167 +0,0 @@
LAMMPS (30 Oct 2019)
# layer sc iron atoms (in the [001] plane) in bismuth oxide
units metal
atom_style spin
dimension 3
boundary p p f
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice sc 3.96
Lattice spacing in x,y,z = 3.96 3.96 3.96
region box block 0.0 34.0 0.0 34.0 0.0 5.0
create_box 1 box
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
# setting mass, mag. moments, and interactions for bfo
mass 1 1.0
set group all spin/random 11 2.50
5780 settings made for spin/random
#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5
pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5
pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965
pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0
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 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice frozen
timestep 0.0002
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 v_emag temp etotal
thermo_style custom step time v_magnorm pe ke v_emag temp etotal
thermo 10
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]
run 500
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.1
ghost atom cutoff = 6.1
binsize = 3.05, bins = 45 45 7
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair spin/magelec, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
(3) pair spin/dmi, perpetual, copy from (1)
attributes: full, newton on
pair build: copy
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
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99
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
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 555 ave 555 max 555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 23120 ave 23120 max 23120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

4
examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
View File

@ -45,8 +45,6 @@ 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]
@ -54,7 +52,7 @@ 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

144
examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1 Normal file
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@ -0,0 +1,144 @@
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
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
Lattice spacing in x,y,z = 3.54 3.54 3.54
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 (17.7 17.7 17.7)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00057292 secs
# setting mass, mag. moments, and interactions for fcc cobalt
mass 1 58.93
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
500 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
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 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 magx equal c_out_mag[1]
variable magy equal c_out_mag[2]
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_magx v_magy 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_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 6 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) = 5.718 | 5.718 | 5.718 Mbytes
Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175
50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175
100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175
150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175
200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174
250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174
300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174
350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174
400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174
450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175
500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175
550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175
600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175
650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175
700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174
750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174
800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174
850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174
900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175
950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175
1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175
Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms
Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 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 | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31
Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27
Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76
Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01
Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54
Other | | 0.005309 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 24088 ave 24088 max 24088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 48176 ave 48176 max 48176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 48176
Ave neighs/atom = 96.352
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

144
examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4 Normal file
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@ -0,0 +1,144 @@
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
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
Lattice spacing in x,y,z = 3.54 3.54 3.54
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 (17.7 17.7 17.7)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000688791 secs
# setting mass, mag. moments, and interactions for fcc cobalt
mass 1 58.93
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
500 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
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 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 magx equal c_out_mag[1]
variable magy equal c_out_mag[2]
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_magx v_magy 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_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 6 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) = 5.664 | 5.664 | 5.664 Mbytes
Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175
50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175
100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175
150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175
200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174
250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174
300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174
350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174
400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174
450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175
500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175
550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175
600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175
650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175
700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175
750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174
800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174
850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174
900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175
950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175
1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175
Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms
Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 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 | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06
Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11
Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26
Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02
Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46
Other | | 0.002738 | | | 0.10
Nlocal: 125 ave 132 max 116 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 1099 ave 1108 max 1092 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 6033 ave 6372 max 5495 min
Histogram: 1 0 0 0 0 0 0 2 0 1
FullNghs: 12066 ave 12964 max 10977 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 48264
Ave neighs/atom = 96.528
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

142
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1
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@ -1,142 +0,0 @@
LAMMPS (30 Oct 2019)
# fcc cobalt in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
Lattice spacing in x,y,z = 3.54 3.54 3.54
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 (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
# setting mass, mag. moments, and interactions for fcc cobalt
mass 1 58.93
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
500 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
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 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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
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]
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 50
# compute outsp all property/atom spx spy spz sp fmx fmy fmz
# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 6 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) = 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
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
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 24065 ave 24065 max 24065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 48130 ave 48130 max 48130 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 48130
Ave neighs/atom = 96.26
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

142
examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4
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@ -1,142 +0,0 @@
LAMMPS (30 Oct 2019)
# fcc cobalt in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.54
Lattice spacing in x,y,z = 3.54 3.54 3.54
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 (17.7 17.7 17.7)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000808001 secs
# setting mass, mag. moments, and interactions for fcc cobalt
mass 1 58.93
#set group all spin/random 31 1.72
set group all spin 1.72 0.0 0.0 1.0
500 settings made for spin
velocity all create 100 4928459 rot yes dist gaussian
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 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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
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]
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 50
# compute outsp all property/atom spx spy spz sp fmx fmy fmz
# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 6 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) = 5.664 | 5.664 | 5.664 Mbytes
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng
0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129
50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129
100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129
150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129
200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129
250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129
300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129
350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129
400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129
450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129
500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129
550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129
600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129
650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129
700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129
750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129
800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129
850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129
900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129
950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129
1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129
Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms
Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46
Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12
Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33
Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02
Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01
Other | | 0.002028 | | | 0.08
Nlocal: 125 ave 133 max 116 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 1099 ave 1108 max 1091 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 6032.5 ave 6417 max 5489 min
Histogram: 1 0 0 0 0 0 1 1 0 1
FullNghs: 12065 ave 13062 max 10970 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Total # of neighbors = 48260
Ave neighs/atom = 96.52
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

9
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
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@ -32,10 +32,9 @@ pair_coeff * * spin/exchange 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 1.0 0.0 0.0 1.0
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
#fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
@ -51,8 +50,8 @@ 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 press etotal
thermo 10
thermo_style custom step time v_magnorm pe v_emag temp press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

142
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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
# hcp cobalt in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
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 = 0.00121403 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
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 press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
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) = 7.902 | 7.902 | 7.902 Mbytes
Step Time v_magnorm PotEng v_emag Temp Press TotEng
0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032
50 0.005 0.079437931 -2197.3113 -2.6177795 96.18776 -337.75504 -2191.1071
100 0.01 0.079575823 -2196.5768 -2.7375927 84.740309 571.91195 -2191.1109
150 0.015 0.078526145 -2195.4996 -2.8719243 67.984081 1845.185 -2191.1146
200 0.02 0.077001318 -2194.3502 -3.019723 50.107518 3008.9709 -2191.1182
250 0.025 0.077628454 -2193.403 -3.1832392 35.364524 4018.0217 -2191.122
300 0.03 0.077407462 -2192.8618 -3.3557644 26.910583 4535.9542 -2191.126
350 0.035 0.078090775 -2192.8052 -3.5305639 25.971561 4733.0322 -2191.13
400 0.04 0.078594494 -2193.135 -3.6772939 31.026665 4309.2088 -2191.1338
450 0.045 0.079898162 -2193.6965 -3.8044501 39.672566 3591.9593 -2191.1376
500 0.05 0.079885039 -2194.3293 -3.9435795 49.423774 2698.4519 -2191.1414
550 0.055 0.077196547 -2194.8554 -4.0868278 57.523322 1934.2444 -2191.1451
600 0.06 0.075430904 -2195.1797 -4.2355252 62.494025 1597.2543 -2191.1488
650 0.065 0.076510964 -2195.2854 -4.3752086 64.080496 1656.2312 -2191.1522
700 0.07 0.07649426 -2195.2723 -4.5226349 63.825926 1521.7541 -2191.1555
750 0.075 0.076254777 -2195.2746 -4.6937954 63.804162 1505.1323 -2191.1592
800 0.08 0.074211447 -2195.3567 -4.8567561 65.022623 1203.5409 -2191.1627
850 0.085 0.072034236 -2195.5531 -5.0007443 68.003461 900.03381 -2191.1668
900 0.09 0.071097702 -2195.8563 -5.1391578 72.641879 548.08834 -2191.1709
950 0.095 0.072642434 -2196.2007 -5.2853353 77.926596 194.45928 -2191.1743
1000 0.1 0.07306537 -2196.46 -5.4169261 81.891897 -404.70871 -2191.1779
Loop time of 4.78824 on 1 procs for 1000 steps with 500 atoms
Performance: 1.804 ns/day, 13.301 hours/ns, 208.845 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 | 2.3284 | 2.3284 | 2.3284 | 0.0 | 48.63
Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.27
Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.89
Output | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 0.17
Modify | 2.3895 | 2.3895 | 2.3895 | 0.0 | 49.90
Other | | 0.006823 | | | 0.14
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2444 ave 2444 max 2444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27036 ave 27036 max 27036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 54072 ave 54072 max 54072 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 54072
Ave neighs/atom = 108.144
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

142
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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
# hcp cobalt in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
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 = 0.000710964 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
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 press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
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) = 7.814 | 7.814 | 7.815 Mbytes
Step Time v_magnorm PotEng v_emag Temp Press TotEng
0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032
50 0.005 0.079452711 -2197.3115 -2.6266704 96.190558 -328.47868 -2191.1071
100 0.01 0.079678568 -2196.5823 -2.7759025 84.826338 585.21827 -2191.1109
150 0.015 0.078665787 -2195.5034 -2.9426881 68.043637 1872.5465 -2191.1146
200 0.02 0.076875906 -2194.3466 -3.1163511 50.052941 2986.3962 -2191.1181
250 0.025 0.076865073 -2193.3857 -3.2792912 35.095608 4003.4846 -2191.122
300 0.03 0.07675751 -2192.8611 -3.4452905 26.902302 4561.1429 -2191.1259
350 0.035 0.077351833 -2192.8579 -3.6193072 26.792986 4523.2641 -2191.1297
400 0.04 0.077672952 -2193.275 -3.7845654 33.199609 4108.3226 -2191.1336
450 0.045 0.077553541 -2193.9028 -3.9247064 42.874729 3267.3626 -2191.1373
500 0.05 0.076992612 -2194.5433 -4.0593738 52.743363 2317.5276 -2191.1413
550 0.055 0.074971927 -2195.0364 -4.1961092 60.332059 1620.5766 -2191.145
600 0.06 0.072652113 -2195.3154 -4.3458839 64.600641 1265.4418 -2191.1486
650 0.065 0.071405665 -2195.392 -4.5049778 65.734457 1221.4637 -2191.1521
700 0.07 0.072030336 -2195.337 -4.6535106 64.831697 1224.9583 -2191.1553
750 0.075 0.072468553 -2195.2702 -4.7829549 63.746912 1220.2392 -2191.1585
800 0.08 0.071546019 -2195.3271 -4.9161885 64.581676 1134.3858 -2191.1616
850 0.085 0.071414723 -2195.5618 -5.0652271 68.168922 864.52044 -2191.1648
900 0.09 0.073428472 -2195.9219 -5.219789 73.702937 556.14868 -2191.168
950 0.095 0.0745891 -2196.3065 -5.3782699 79.616238 -64.458151 -2191.1711
1000 0.1 0.074027925 -2196.6049 -5.5446493 84.189424 -640.80166 -2191.1746
Loop time of 2.86028 on 4 procs for 1000 steps with 500 atoms
Performance: 3.021 ns/day, 7.945 hours/ns, 349.616 timesteps/s
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.6266 | 0.66621 | 0.68577 | 3.0 | 23.29
Neigh | 0.0030921 | 0.0031813 | 0.0032392 | 0.1 | 0.11
Comm | 0.1184 | 0.14023 | 0.18062 | 6.6 | 4.90
Output | 0.0031779 | 0.0032207 | 0.0033176 | 0.1 | 0.11
Modify | 2.0432 | 2.0445 | 2.0467 | 0.1 | 71.48
Other | | 0.002987 | | | 0.10
Nlocal: 125 ave 128 max 121 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 1324 ave 1331 max 1318 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 6756.5 ave 6978 max 6543 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs: 13513 ave 13915 max 13042 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 54052
Ave neighs/atom = 108.104
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

219
examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1
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@ -1,219 +0,0 @@
LAMMPS (30 Oct 2019)
# hcp cobalt in a 3d periodic box
clear
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 = 0.00105 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
#fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice moving
timestep 0.0001
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 v_emag temp press etotal
thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
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) = 7.902 | 7.902 | 7.902 Mbytes
Step Time v_magnorm v_emag Temp Press TotEng
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486
10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317
20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874
30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169
40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215
50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103
60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638
70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064
80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327
90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437
100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391
110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181
120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98
130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247
140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533
150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677
160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709
170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659
180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556
190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412
200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226
210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975
220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631
230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165
240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564
250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833
260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994
270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079
280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119
290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143
300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168
310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198
320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226
330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324
340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226
350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174
360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077
370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935
380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754
390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538
400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292
410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019
420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716
430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377
440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998
450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571
460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094
470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565
480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989
490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037
500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172
510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046
520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358
530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662
540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957
550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241
560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504
570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737
580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931
590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077
600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173
610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218
620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218
630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177
640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81
650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899
660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847
670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668
680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453
690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22
700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911
710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592
720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249
730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887
740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511
750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124
760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729
770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329
780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925
790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521
800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119
810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718
820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321
830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926
840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532
850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139
860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745
870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349
880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949
890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544
900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513
910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703
920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257
930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788
940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288
950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752
960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176
970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557
980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893
990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188
1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444
Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms
Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43
Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27
Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79
Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17
Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21
Other | | 0.006008 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2442 ave 2442 max 2442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27581 ave 27581 max 27581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 55162 ave 55162 max 55162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 55162
Ave neighs/atom = 110.324
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

219
examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4
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@ -1,219 +0,0 @@
LAMMPS (30 Oct 2019)
# hcp cobalt in a 3d periodic box
clear
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 = 0.00101995 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
#fix 2 all langevin/spin 0.0 0.0 21
fix 2 all langevin/spin 0.0 0.1 21
fix 3 all nve/spin lattice moving
timestep 0.0001
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 v_emag temp press etotal
thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
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) = 7.814 | 7.814 | 7.815 Mbytes
Step Time v_magnorm v_emag Temp Press TotEng
0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478
10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261
20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655
30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672
40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323
50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628
60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612
70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306
80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773
90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689
100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773
110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357
120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626
130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575
140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215
150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569
160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677
170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587
180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354
190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023
200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613
210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115
220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498
230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722
240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756
250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588
260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232
270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718
280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087
290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371
300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759
310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275
320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851
330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289
340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871
350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802
360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687
370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524
380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301
390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003
400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614
410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128
420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544
430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869
440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109
450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268
460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347
470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343
480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253
490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076
500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814
510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147
520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051
530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564
540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014
550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405
560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736
570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003
580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52
590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316
600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347
610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287
620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139
630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905
640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593
650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205
660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746
670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219
680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627
690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973
700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265
710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511
720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724
730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917
740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103
750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829
760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485
770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685
780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882
790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066
800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226
810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352
820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434
830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469
840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452
850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379
860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249
870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306
880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809
890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65
900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136
910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728
920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285
930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822
940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348
950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871
960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396
970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925
980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455
990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984
1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508
Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms
Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11
Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13
Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93
Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16
Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57
Other | | 0.00288 | | | 0.10
Nlocal: 125 ave 136 max 119 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost: 1324 ave 1331 max 1310 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 6897.25 ave 7552 max 6604 min
Histogram: 2 1 0 0 0 0 0 0 0 1
FullNghs: 13794.5 ave 15117 max 13164 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Total # of neighbors = 55178
Ave neighs/atom = 110.356
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

30
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.000741005 secs
create_atoms CPU = 0.00106382 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -88,23 +92,23 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15175.868 -15131.207
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24
Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207
50 0.005 -1 -2.7725069e-10 -2.182903e-10 1 6.8851185e-09 -384.17896 -15174.244 -15131.207
100 0.01 -1 -2.0990209e-09 -1.7332235e-09 1 1.0040825e-08 -384.15433 -15169.655 -15131.207
Loop time of 7.47017 on 1 procs for 100 steps with 3456 atoms
Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.116 ns/day, 207.505 hours/ns, 13.387 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95
Pair | 3.1998 | 3.1998 | 3.1998 | 0.0 | 42.83
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18
Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08
Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74
Other | | 0.004064 | | | 0.05
Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.20
Output | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.09
Modify | 4.2443 | 4.2443 | 4.2443 | 0.0 | 56.82
Other | | 0.004467 | | | 0.06
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

30
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00090003 secs
create_atoms CPU = 0.00132084 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -88,23 +92,23 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394
50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394
100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394
Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207
50 0.005 -1 9.6205501e-11 -3.3769045e-10 1 6.6909444e-09 -384.17884 -15174.259 -15131.207
100 0.01 -1 7.8887025e-10 -2.7021386e-09 1 9.8130686e-09 -384.15383 -15169.712 -15131.207
Loop time of 2.27865 on 4 procs for 100 steps with 3456 atoms
Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.379 ns/day, 63.296 hours/ns, 43.886 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 | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57
Pair | 0.80959 | 0.8184 | 0.82996 | 0.9 | 35.92
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20
Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08
Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06
Other | | 0.001818 | | | 0.08
Comm | 0.035061 | 0.046857 | 0.055443 | 3.9 | 2.06
Output | 0.0018592 | 0.0018642 | 0.0018783 | 0.0 | 0.08
Modify | 1.4085 | 1.4095 | 1.41 | 0.1 | 61.86
Other | | 0.002023 | | | 0.09
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

38
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00166988 secs
create_atoms CPU = 0.00187302 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -67,10 +71,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o
run 100
EwaldDipoleSpin initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
using 12-bit tables for long-range coulomb (../kspace.cpp:332)
G vector (1/distance) = 0.324623
estimated absolute RMS force accuracy = 9.55526e-84
estimated relative force accuracy = 6.63576e-85
estimated absolute RMS force accuracy = 1.69788e-59
estimated relative force accuracy = 1.17911e-60
KSpace vectors: actual max1d max3d = 2084 10 4630
kxmax kymax kzmax = 10 10 10
Neighbor list info ...
@ -97,24 +101,24 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15175.39 -15130.729
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762
Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 2.5872886e-37 -383.94283 -15175.635 -15130.974
50 0.005 -1 4.3660908e-09 -2.1918693e-09 1 5.3484784e-10 -383.93423 -15174.011 -15130.974
100 0.01 -1 9.9854743e-09 -4.282369e-09 1 2.3273467e-09 -383.90957 -15169.421 -15130.974
Loop time of 24.8682 on 1 procs for 100 steps with 3456 atoms
Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.035 ns/day, 690.783 hours/ns, 4.021 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 | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26
Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46
Pair | 4.6097 | 4.6097 | 4.6097 | 0.0 | 18.54
Kspace | 10.303 | 10.303 | 10.303 | 0.0 | 41.43
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06
Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03
Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18
Other | | 0.004077 | | | 0.02
Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 0.06
Output | 0.006583 | 0.006583 | 0.006583 | 0.0 | 0.03
Modify | 9.9285 | 9.9285 | 9.9285 | 0.0 | 39.92
Other | | 0.004751 | | | 0.02
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

40
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00088191 secs
create_atoms CPU = 0.000773907 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -67,10 +71,10 @@ dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_o
run 100
EwaldDipoleSpin initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:323)
using 12-bit tables for long-range coulomb (../kspace.cpp:332)
G vector (1/distance) = 0.324623
estimated absolute RMS force accuracy = 9.29828e-84
estimated relative force accuracy = 6.4573e-85
estimated absolute RMS force accuracy = 2.94041e-64
estimated relative force accuracy = 2.042e-65
KSpace vectors: actual max1d max3d = 2084 10 4630
kxmax kymax kzmax = 10 10 10
Neighbor list info ...
@ -97,24 +101,24 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916
50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916
100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916
Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 3.5107565e-37 -383.94283 -15175.635 -15130.974
50 0.005 -1 4.3196054e-09 -2.1966927e-09 1 5.1723249e-10 -383.93411 -15174.026 -15130.974
100 0.01 -1 9.7636345e-09 -4.3236965e-09 1 2.2448849e-09 -383.90908 -15169.479 -15130.974
Loop time of 7.03264 on 4 procs for 100 steps with 3456 atoms
Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.123 ns/day, 195.351 hours/ns, 14.219 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 | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60
Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85
Pair | 1.1743 | 1.207 | 1.2416 | 2.2 | 17.16
Kspace | 2.6173 | 2.6542 | 2.7273 | 2.7 | 37.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28
Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03
Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21
Other | | 0.002119 | | | 0.03
Comm | 0.042837 | 0.11362 | 0.1882 | 16.9 | 1.62
Output | 0.0018778 | 0.0018882 | 0.0019088 | 0.0 | 0.03
Modify | 3.0484 | 3.0535 | 3.0606 | 0.3 | 43.42
Other | | 0.002387 | | | 0.03
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -132,4 +136,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06
Total wall time: 0:00:07

32
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00166583 secs
create_atoms CPU = 0.00192595 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -99,24 +103,24 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15175.402 -15130.741
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774
Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 3.7996771e-37 -383.94879 -15175.641 -15130.98
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1408909e-10 -383.94019 -15174.017 -15130.98
100 0.01 -1 7.3585736e-09 -3.8640869e-09 1 2.0200831e-09 -383.91553 -15169.428 -15130.98
Loop time of 15.1465 on 1 procs for 100 steps with 3456 atoms
Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 0.057 ns/day, 420.737 hours/ns, 6.602 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 | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52
Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34
Pair | 4.6008 | 4.6008 | 4.6008 | 0.0 | 30.38
Kspace | 0.65995 | 0.65995 | 0.65995 | 0.0 | 4.36
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09
Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04
Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98
Other | | 0.00478 | | | 0.03
Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.10
Output | 0.0065951 | 0.0065951 | 0.0065951 | 0.0 | 0.04
Modify | 9.8589 | 9.8589 | 9.8589 | 0.0 | 65.09
Other | | 0.005332 | | | 0.04
Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

32
examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 3456 atoms
create_atoms CPU = 0.00123286 secs
create_atoms CPU = 0.0007658 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -99,24 +103,24 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929
50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929
100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929
Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms
0 0 -1 0 0 1 2.3173191e-37 -383.94879 -15175.641 -15130.98
50 0.005 -1 3.6593053e-09 -1.9379563e-09 1 4.9750695e-10 -383.94007 -15174.032 -15130.98
100 0.01 -1 7.3731899e-09 -3.8151552e-09 1 1.9550037e-09 -383.91504 -15169.485 -15130.98
Loop time of 4.3717 on 4 procs for 100 steps with 3456 atoms
Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 0.198 ns/day, 121.436 hours/ns, 22.874 timesteps/s
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38
Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58
Pair | 1.1624 | 1.1869 | 1.2125 | 1.8 | 27.15
Kspace | 0.24468 | 0.26758 | 0.29157 | 3.6 | 6.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64
Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04
Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30
Other | | 0.002175 | | | 0.05
Comm | 0.027149 | 0.030758 | 0.033902 | 1.7 | 0.70
Output | 0.0030079 | 0.0030248 | 0.0030622 | 0.0 | 0.07
Modify | 2.8782 | 2.8806 | 2.8837 | 0.1 | 65.89
Other | | 0.002793 | | | 0.06
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

1
examples/SPIN/iron/in.spin.iron
View File

@ -31,6 +31,7 @@ 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_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving

141
examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 Normal file
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@ -0,0 +1,141 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.00103498 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
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) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103
50 0.005 0.076456974 4671.3033 96.520068 -0.43128393 3.1065733 -1070.3169 707.2166 -1067.2103
100 0.01 0.076456983 4793.2674 86.525198 -0.43550567 2.7848806 -1069.9952 1456.8628 -1067.2103
150 0.015 0.076456973 4894.1924 71.664875 -0.44035101 2.3065896 -1069.5169 2510.4447 -1067.2103
200 0.02 0.076456944 4859.9379 54.610496 -0.44591875 1.7576812 -1068.968 3686.7124 -1067.2103
250 0.025 0.076456953 4636.3427 38.560198 -0.45258831 1.2410899 -1068.4514 4757.3215 -1067.2103
300 0.03 0.076457027 4333.5734 26.459387 -0.45961266 0.85161592 -1068.0619 5505.1963 -1067.2103
350 0.035 0.076457102 4124.1453 20.205123 -0.46569388 0.65031758 -1067.8606 5768.9329 -1067.2103
400 0.04 0.076457116 4064.6843 20.142986 -0.47038245 0.64831763 -1067.8586 5521.4162 -1067.2103
450 0.045 0.076457072 4076.2576 25.084719 -0.4741092 0.80737114 -1068.0176 4890.8714 -1067.2103
500 0.05 0.076457001 4105.5788 32.863873 -0.47765283 1.0577493 -1068.268 4093.2603 -1067.2103
550 0.055 0.076456962 4109.0613 41.126745 -0.48188168 1.3236962 -1068.534 3337.5111 -1067.2103
600 0.06 0.076456996 3993.3891 47.996188 -0.48790867 1.5447946 -1068.7551 2767.4353 -1067.2103
650 0.065 0.076457077 3776.2342 52.386407 -0.49621451 1.6860972 -1068.8964 2458.9058 -1067.2103
700 0.07 0.076457137 3586.7963 54.031337 -0.50582777 1.7390405 -1068.9493 2397.5333 -1067.2103
750 0.075 0.076457135 3535.1994 53.389736 -0.51542639 1.7183901 -1068.9287 2514.1889 -1067.2103
800 0.08 0.076457118 3585.6546 51.428399 -0.52423597 1.6552629 -1068.8655 2732.6669 -1067.2103
850 0.085 0.076457118 3634.4891 49.293001 -0.53165471 1.5865335 -1068.7968 2977.6259 -1067.2103
900 0.09 0.076457126 3660.3333 47.999274 -0.53780479 1.5448939 -1068.7552 3176.4112 -1067.2103
950 0.095 0.076457129 3671.3259 48.180409 -0.54376787 1.5507239 -1068.761 3283.2242 -1067.2103
1000 0.1 0.076457139 3628.6038 49.917341 -0.55029097 1.6066284 -1068.8169 3283.2361 -1067.2103
Loop time of 1.66624 on 1 procs for 1000 steps with 250 atoms
Performance: 5.185 ns/day, 4.628 hours/ns, 600.152 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 | 0.73884 | 0.73884 | 0.73884 | 0.0 | 44.34
Neigh | 0.0045731 | 0.0045731 | 0.0045731 | 0.0 | 0.27
Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 1.42
Output | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.25
Modify | 0.89131 | 0.89131 | 0.89131 | 0.0 | 53.49
Other | | 0.003589 | | | 0.22
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1407 ave 1407 max 1407 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7868 ave 7868 max 7868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15736 ave 15736 max 15736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15736
Ave neighs/atom = 62.944
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

141
examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 Normal file
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@ -0,0 +1,141 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000688791 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
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) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103
50 0.005 0.076456995 4714.366 96.279315 -0.42705836 3.0988245 -1070.3091 714.16563 -1067.2103
100 0.01 0.076457028 4844.7708 86.007787 -0.43034795 2.7682274 -1069.9785 1479.8537 -1067.2103
150 0.015 0.076457073 4938.5943 70.888778 -0.43554708 2.2816103 -1069.4919 2538.6386 -1067.2103
200 0.02 0.076457107 4910.2627 53.612031 -0.44069391 1.7255448 -1068.9358 3702.0713 -1067.2103
250 0.025 0.07645713 4705.3075 37.374184 -0.44525189 1.2029171 -1068.4132 4749.8323 -1067.2103
300 0.03 0.076457162 4418.4389 25.117093 -0.44873668 0.80841314 -1068.0187 5473.2266 -1067.2103
350 0.035 0.07645722 4233.0963 18.792985 -0.45135838 0.60486682 -1067.8151 5710.4039 -1067.2103
400 0.04 0.07645726 4204.002 18.876267 -0.4546575 0.60754729 -1067.8178 5437.712 -1067.2103
450 0.045 0.076457242 4221.8277 24.290539 -0.45989731 0.78180986 -1067.9921 4788.1384 -1067.2103
500 0.05 0.076457208 4226.337 32.849365 -0.46668115 1.0572823 -1068.2676 3961.2587 -1067.2103
550 0.055 0.076457211 4195.1414 42.028524 -0.47379263 1.3527207 -1068.563 3159.4718 -1067.2103
600 0.06 0.076457222 4043.6401 49.722783 -0.48155951 1.6003664 -1068.8106 2554.4057 -1067.2103
650 0.065 0.07645721 3784.8692 54.624328 -0.49066003 1.7581264 -1068.9684 2266.0816 -1067.2103
700 0.07 0.076457187 3576.7472 56.274292 -0.49932577 1.8112318 -1069.0215 2298.3908 -1067.2103
750 0.075 0.07645717 3531.6724 55.083486 -0.50591093 1.7729047 -1068.9832 2557.6667 -1067.2103
800 0.08 0.076457176 3593.0894 52.172747 -0.51103604 1.6792204 -1068.8895 2933.0411 -1067.2103
850 0.085 0.076457206 3688.4988 48.957423 -0.51573858 1.5757327 -1068.786 3313.8291 -1067.2103
900 0.09 0.076457231 3788.943 46.719714 -0.52043742 1.5037103 -1068.714 3600.8734 -1067.2103
950 0.095 0.076457251 3854.0552 46.272425 -0.52460019 1.4893139 -1068.6996 3718.2987 -1067.2103
1000 0.1 0.076457302 3859.0984 47.806309 -0.52719778 1.5386831 -1068.749 3641.2287 -1067.2103
Loop time of 1.55258 on 4 procs for 1000 steps with 250 atoms
Performance: 5.565 ns/day, 4.313 hours/ns, 644.089 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.2109 | 0.21798 | 0.22568 | 1.1 | 14.04
Neigh | 0.0011308 | 0.0011812 | 0.0012279 | 0.1 | 0.08
Comm | 0.074407 | 0.082247 | 0.090297 | 2.0 | 5.30
Output | 0.0019011 | 0.0019355 | 0.0020187 | 0.1 | 0.12
Modify | 1.2468 | 1.2477 | 1.249 | 0.1 | 80.36
Other | | 0.001532 | | | 0.10
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 846.25 ave 861 max 831 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 1962.25 ave 2091 max 1866 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 3924.5 ave 4138 max 3771 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 15698
Ave neighs/atom = 62.792
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

76
examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 → examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.00101709 secs
create_atoms CPU = 0.000530005 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -81,53 +85,53 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1097.7914 -1094.5727
50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733
100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751
150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779
200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813
250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848
300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881
350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907
400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924
450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932
500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932
550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925
600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914
650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59
700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886
750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873
800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861
850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852
900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844
950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584
1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837
Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms
0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727
50 0.005 -1 0 0 1 0 -27.790708 -1097.6764 -1094.5727
100 0.01 -1 0 0 1 0 -27.788879 -1097.3499 -1094.5727
150 0.015 -1 0 0 1 0 -27.78609 -1096.8672 -1094.5727
200 0.02 -1 0 0 1 0 -27.782705 -1096.3147 -1094.5727
250 0.025 -1 0 0 1 0 -27.779157 -1095.7952 -1094.5727
300 0.03 -1 0 0 1 0 -27.775883 -1095.4038 -1094.5727
350 0.035 -1 0 0 1 0 -27.773241 -1095.2023 -1094.5727
400 0.04 -1 0 0 1 0 -27.771451 -1095.201 -1094.5727
450 0.045 -1 0 0 1 0 -27.770578 -1095.3608 -1094.5727
500 0.05 -1 0 0 1 0 -27.770546 -1095.6113 -1094.5727
550 0.055 -1 0 0 1 0 -27.771185 -1095.8764 -1094.5727
600 0.06 -1 0 0 1 0 -27.772282 -1096.0948 -1094.5727
650 0.065 -1 0 0 1 0 -27.773629 -1096.2313 -1094.5727
700 0.07 -1 0 0 1 0 -27.775042 -1096.2787 -1094.5727
750 0.075 -1 0 0 1 0 -27.776384 -1096.2534 -1094.5727
800 0.08 -1 0 0 1 0 -27.777564 -1096.1872 -1094.5727
850 0.085 -1 0 0 1 0 -27.778533 -1096.117 -1094.5727
900 0.09 -1 0 0 1 0 -27.779276 -1096.0741 -1094.5727
950 0.095 -1 0 0 1 0 -27.779802 -1096.0771 -1094.5727
1000 0.1 -1 0 0 1 0 -27.780134 -1096.1278 -1094.5727
Loop time of 1.70062 on 1 procs for 1000 steps with 250 atoms
Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 5.080 ns/day, 4.724 hours/ns, 588.019 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 | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98
Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26
Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31
Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20
Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06
Other | | 0.003404 | | | 0.19
Pair | 0.72617 | 0.72617 | 0.72617 | 0.0 | 42.70
Neigh | 0.0045958 | 0.0045958 | 0.0045958 | 0.0 | 0.27
Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.36
Output | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.21
Modify | 0.93966 | 0.93966 | 0.93966 | 0.0 | 55.25
Other | | 0.003483 | | | 0.20
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1415 ave 1415 max 1415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7873 ave 7873 max 7873 min
Neighs: 7872 ave 7872 max 7872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15746 ave 15746 max 15746 min
FullNghs: 15744 ave 15744 max 15744 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15746
Ave neighs/atom = 62.984
Total # of neighbors = 15744
Ave neighs/atom = 62.976
Neighbor list builds = 6
Dangerous builds = 0
# min_style spin

76
examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 → examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4
View File

@ -1,7 +1,11 @@
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
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000651121 secs
create_atoms CPU = 0.00071311 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -81,53 +85,53 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364
100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364
150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364
200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364
250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364
300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364
350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364
400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364
450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364
500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364
550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364
600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364
650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364
700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364
750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364
800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364
850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364
900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms
0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727
50 0.005 -1 0 0 1 0 -27.790728 -1097.6727 -1094.5727
100 0.01 -1 0 0 1 0 -27.78896 -1097.3371 -1094.5727
150 0.015 -1 0 0 1 0 -27.786276 -1096.8437 -1094.5727
200 0.02 -1 0 0 1 0 -27.783035 -1096.2824 -1094.5727
250 0.025 -1 0 0 1 0 -27.779661 -1095.758 -1094.5727
300 0.03 -1 0 0 1 0 -27.776574 -1095.3661 -1094.5727
350 0.035 -1 0 0 1 0 -27.774114 -1095.1684 -1094.5727
400 0.04 -1 0 0 1 0 -27.772489 -1095.1758 -1094.5727
450 0.045 -1 0 0 1 0 -27.771753 -1095.3498 -1094.5727
500 0.05 -1 0 0 1 0 -27.771823 -1095.6196 -1094.5727
550 0.055 -1 0 0 1 0 -27.772521 -1095.9061 -1094.5727
600 0.06 -1 0 0 1 0 -27.773627 -1096.1431 -1094.5727
650 0.065 -1 0 0 1 0 -27.774925 -1096.2899 -1094.5727
700 0.07 -1 0 0 1 0 -27.776234 -1096.3356 -1094.5727
750 0.075 -1 0 0 1 0 -27.777423 -1096.2961 -1094.5727
800 0.08 -1 0 0 1 0 -27.778424 -1096.2063 -1094.5727
850 0.085 -1 0 0 1 0 -27.779215 -1096.1093 -1094.5727
900 0.09 -1 0 0 1 0 -27.779817 -1096.0443 -1094.5727
950 0.095 -1 0 0 1 0 -27.780271 -1096.0363 -1094.5727
1000 0.1 -1 0 0 1 0 -27.780622 -1096.0914 -1094.5727
Loop time of 1.54663 on 4 procs for 1000 steps with 250 atoms
Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 5.586 ns/day, 4.296 hours/ns, 646.566 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 | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41
Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08
Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06
Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10
Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25
Other | | 0.001434 | | | 0.10
Pair | 0.2086 | 0.21716 | 0.22473 | 1.2 | 14.04
Neigh | 0.0011575 | 0.0011975 | 0.001235 | 0.1 | 0.08
Comm | 0.070766 | 0.080324 | 0.088558 | 2.3 | 5.19
Output | 0.0016837 | 0.0017157 | 0.0017838 | 0.1 | 0.11
Modify | 1.2424 | 1.2446 | 1.2467 | 0.1 | 80.47
Other | | 0.001639 | | | 0.11
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 848.25 ave 861 max 834 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1962.75 ave 2087 max 1870 min
Neighs: 1962.25 ave 2085 max 1870 min
Histogram: 1 1 0 0 0 0 1 0 0 1
FullNghs: 3925.5 ave 4138 max 3776 min
FullNghs: 3924.5 ave 4136 max 3776 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 15702
Ave neighs/atom = 62.808
Total # of neighbors = 15698
Ave neighs/atom = 62.792
Neighbor list builds = 6
Dangerous builds = 0
# min_style spin

136
examples/SPIN/iron/log.19Nov19.spin.iron.g++.1
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@ -1,136 +0,0 @@
LAMMPS (30 Oct 2019)
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000422955 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
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) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.429 394.43342 -1067.2103
50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067
100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991
150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894
200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784
250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166
300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153
350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407
400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297
450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198
500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101
550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1
600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882
650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744
700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595
750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445
800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302
850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171
900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054
950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941
1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822
Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms
Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66
Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27
Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37
Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23
Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27
Other | | 0.003381 | | | 0.20
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1399 ave 1399 max 1399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7855 ave 7855 max 7855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15710 ave 15710 max 15710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15710
Ave neighs/atom = 62.84
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

136
examples/SPIN/iron/log.19Nov19.spin.iron.g++.4
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@ -1,136 +0,0 @@
LAMMPS (30 Oct 2019)
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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 (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000705957 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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 = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
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) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
50 0.005 0.076456995 4701.2004 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392
100 0.01 0.076457028 4794.5923 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392
150 0.015 0.076457074 4836.9634 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392
200 0.02 0.076457106 4754.5574 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392
250 0.025 0.076457128 4502.135 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392
300 0.03 0.076457157 4176.7186 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392
350 0.035 0.076457207 3955.5658 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392
400 0.04 0.076457243 3887.9746 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392
450 0.045 0.076457231 3868.5613 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392
500 0.05 0.076457204 3838.4905 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392
550 0.055 0.076457196 3775.1404 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392
600 0.06 0.076457188 3604.8828 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392
650 0.065 0.07645718 3345.5894 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392
700 0.07 0.076457185 3138.2001 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392
750 0.075 0.07645719 3074.9626 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392
800 0.08 0.076457195 3103.5294 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392
850 0.085 0.076457199 3164.2317 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392
900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392
950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392
1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392
Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms
Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38
Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08
Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03
Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12
Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30
Other | | 0.001427 | | | 0.10
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 844 ave 857 max 829 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 1962.5 ave 2096 max 1855 min
Histogram: 1 0 1 0 0 1 0 0 0 1
FullNghs: 3925 ave 4139 max 3766 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 15700
Ave neighs/atom = 62.8
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

3
examples/SPIN/nickel/in.spin.nickel
View File

@ -31,6 +31,7 @@ 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_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
@ -48,7 +49,7 @@ 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 v_magnorm v_emag temp v_tmag etotal
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz

2
examples/SPIN/nickel/in.spin.nickel_cubic
View File

@ -50,7 +50,7 @@ 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 v_magnorm v_emag temp v_tmag etotal
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz

141
examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 Normal file
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@ -0,0 +1,141 @@
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 nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00111699 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
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_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068
50 0.005 0.028733807 -2224.6271 0.093798492 97.987469 -10540.61 -2218.3068
100 0.01 0.028733815 -2224.1217 -0.12620081 90.153107 8107.9288 -2218.3068
150 0.015 0.028733823 -2223.2984 -0.433762 77.388213 2482.6323 -2218.3068
200 0.02 0.028733827 -2222.3037 -0.80329408 61.9663 1426.722 -2218.3068
250 0.025 0.028733825 -2221.3495 -1.21118 47.173828 1010.1027 -2218.3068
300 0.03 0.028733813 -2220.6532 -1.6389575 36.378126 789.93596 -2218.3068
350 0.035 0.028733795 -2220.3656 -2.0724228 31.919862 648.39236 -2218.3068
400 0.04 0.028733778 -2220.5225 -2.498882 34.352305 545.8856 -2218.3068
450 0.045 0.02873377 -2221.0414 -2.9067963 42.396008 468.97305 -2218.3068
500 0.05 0.02873377 -2221.7614 -3.2881407 53.559839 411.03247 -2218.3068
550 0.055 0.028733775 -2222.5025 -3.6391769 65.048917 366.0991 -2218.3068
600 0.06 0.028733784 -2223.1215 -3.9612604 74.645803 330.37583 -2218.3068
650 0.065 0.028733794 -2223.5495 -4.2623843 81.281536 303.0489 -2218.3068
700 0.07 0.028733802 -2223.795 -4.5550161 85.087649 283.0897 -2218.3068
750 0.075 0.028733805 -2223.9222 -4.8523832 87.059996 267.48601 -2218.3068
800 0.08 0.028733804 -2224.0176 -5.1656984 88.538724 253.94215 -2218.3068
850 0.085 0.028733799 -2224.1506 -5.4981915 90.600346 242.22988 -2218.3068
900 0.09 0.028733794 -2224.3425 -5.8400709 93.576582 232.32115 -2218.3068
950 0.095 0.028733796 -2224.5674 -6.1746129 97.063173 222.64192 -2218.3068
1000 0.1 0.028733805 -2224.7832 -6.4920444 100.40752 212.7708 -2218.3068
Loop time of 4.1438 on 1 procs for 1000 steps with 500 atoms
Performance: 2.085 ns/day, 11.511 hours/ns, 241.324 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 | 1.8846 | 1.8846 | 1.8846 | 0.0 | 45.48
Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.30
Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.81
Output | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.34
Modify | 2.1938 | 2.1938 | 2.1938 | 0.0 | 52.94
Other | | 0.005526 | | | 0.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19500 ave 19500 max 19500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39000 ave 39000 max 39000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
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
# fcc nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000680923 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
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_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068
50 0.005 0.028733805 -2224.5402 0.18523081 96.640497 -5356.0839 -2218.3068
100 0.01 0.028733812 -2223.9764 0.042321266 87.900506 -24443.229 -2218.3068
150 0.015 0.028733818 -2223.1275 -0.20362758 74.73931 5409.1535 -2218.3068
200 0.02 0.028733826 -2222.1368 -0.52607498 59.379029 2258.3662 -2218.3068
250 0.025 0.028733831 -2221.2102 -0.90147712 45.013713 1422.5963 -2218.3068
300 0.03 0.028733827 -2220.558 -1.3121131 34.902868 1037.9833 -2218.3068
350 0.035 0.028733817 -2220.3198 -1.7411113 31.20948 805.99534 -2218.3068
400 0.04 0.028733807 -2220.5162 -2.1695831 34.253525 646.07984 -2218.3068
450 0.045 0.028733802 -2221.0547 -2.581156 42.602248 532.25918 -2218.3068
500 0.05 0.028733805 -2221.7784 -2.9684862 53.822318 451.09419 -2218.3068
550 0.055 0.028733814 -2222.5255 -3.3338614 65.405638 392.41628 -2218.3068
600 0.06 0.028733822 -2223.1693 -3.6823124 75.38674 349.28401 -2218.3068
650 0.065 0.028733828 -2223.6339 -4.0182131 82.590109 317.40382 -2218.3068
700 0.07 0.028733827 -2223.907 -4.3515619 86.82355 294.41794 -2218.3068
750 0.075 0.028733822 -2224.0293 -4.6966825 88.720045 278.64174 -2218.3068
800 0.08 0.02873382 -2224.064 -5.0589353 89.257884 267.43696 -2218.3068
850 0.085 0.028733824 -2224.0702 -5.4291065 89.354006 257.51219 -2218.3068
900 0.09 0.028733833 -2224.0977 -5.7927329 89.780835 246.96548 -2218.3068
950 0.095 0.028733835 -2224.1852 -6.1414644 91.136895 236.30442 -2218.3068
1000 0.1 0.028733828 -2224.3442 -6.472877 93.602509 227.18362 -2218.3068
Loop time of 2.57923 on 4 procs for 1000 steps with 500 atoms
Performance: 3.350 ns/day, 7.165 hours/ns, 387.713 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52633 | 0.53745 | 0.55615 | 1.6 | 20.84
Neigh | 0.0030599 | 0.0031699 | 0.0032969 | 0.2 | 0.12
Comm | 0.10599 | 0.1261 | 0.13713 | 3.4 | 4.89
Output | 0.0051079 | 0.0051572 | 0.0052865 | 0.1 | 0.20
Modify | 1.9032 | 1.9052 | 1.9065 | 0.1 | 73.87
Other | | 0.002202 | | | 0.09
Nlocal: 125 ave 138 max 115 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 1099 ave 1109 max 1086 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 4875 ave 5336 max 4525 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 9750 ave 10764 max 8970 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

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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 nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000916958 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955
50 0.005 0.028732018 -2224.6158 0.10507552 97.987527 -8506.178 -2218.2955
100 0.01 0.028730353 -2224.1105 -0.11492231 90.153208 9821.9545 -2218.2955
150 0.015 0.028729179 -2223.2871 -0.42247044 77.388252 2612.6762 -2218.2955
200 0.02 0.028730623 -2222.2924 -0.79199024 61.966499 1465.6684 -2218.2955
250 0.025 0.02873338 -2221.3383 -1.199896 47.175023 1028.0909 -2218.2955
300 0.03 0.028732667 -2220.6421 -1.6277461 36.381371 800.14526 -2218.2955
350 0.035 0.028726646 -2220.3547 -2.0613125 31.92537 654.96081 -2218.2955
400 0.04 0.028719587 -2220.5116 -2.4878332 34.358607 550.47697 -2218.2955
450 0.045 0.028713837 -2221.0303 -2.8957078 42.400515 472.35844 -2218.2955
500 0.05 0.028707813 -2221.7502 -3.2769128 53.560569 413.68656 -2218.2955
550 0.055 0.028706758 -2222.4909 -3.627757 65.045564 368.28172 -2218.2955
600 0.06 0.02871485 -2223.1098 -3.9496387 74.639348 332.20637 -2218.2955
650 0.065 0.028726143 -2223.5376 -4.2505578 81.273271 304.61479 -2218.2954
700 0.07 0.028732341 -2223.7831 -4.5429323 85.078158 284.47251 -2218.2954
750 0.075 0.028732637 -2223.9102 -4.8399235 87.049135 268.76484 -2218.2954
800 0.08 0.028731303 -2224.0055 -5.1527352 88.526667 255.14878 -2218.2954
850 0.085 0.028728379 -2224.1384 -5.4846326 90.587963 243.32753 -2218.2954
900 0.09 0.028721628 -2224.3304 -5.8258679 93.565089 233.2995 -2218.2954
950 0.095 0.028715574 -2224.5555 -6.1597678 97.054035 223.54492 -2218.2954
1000 0.1 0.02871582 -2224.7714 -6.4766454 100.40218 213.59853 -2218.2954
Loop time of 4.15073 on 1 procs for 1000 steps with 500 atoms
Performance: 2.082 ns/day, 11.530 hours/ns, 240.921 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 | 1.8514 | 1.8514 | 1.8514 | 0.0 | 44.60
Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.29
Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 0.79
Output | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.67
Modify | 2.2209 | 2.2209 | 2.2209 | 0.0 | 53.51
Other | | 0.005408 | | | 0.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19500 ave 19500 max 19500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39000 ave 39000 max 39000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
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
# fcc nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000750065 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955
50 0.005 0.028732084 -2224.5289 0.19650376 96.640616 -4777.5312 -2218.2955
100 0.01 0.028730714 -2223.9652 0.053583455 87.900827 -16071.152 -2218.2955
150 0.015 0.028730068 -2223.1163 -0.19237362 74.739735 6053.4731 -2218.2955
200 0.02 0.028732658 -2222.1255 -0.5148243 59.37938 2354.2236 -2218.2955
250 0.025 0.028736824 -2221.1989 -0.89021871 45.013765 1456.8539 -2218.2955
300 0.03 0.028734673 -2220.5467 -1.3008412 34.902634 1054.9996 -2218.2955
350 0.035 0.028726346 -2220.3085 -1.7298348 31.209321 816.00699 -2218.2955
400 0.04 0.028721022 -2220.5048 -2.1583012 34.253626 652.5234 -2218.2955
450 0.045 0.028722238 -2221.0433 -2.5698412 42.602344 536.67287 -2218.2955
500 0.05 0.02872462 -2221.767 -2.9571093 53.822165 454.37668 -2218.2955
550 0.055 0.02872545 -2222.5141 -3.3223962 65.405129 395.00593 -2218.2955
600 0.06 0.02873171 -2223.1579 -3.6706939 75.385253 351.37664 -2218.2955
650 0.065 0.028744439 -2223.6223 -4.0063211 82.586428 319.12437 -2218.2954
700 0.07 0.028756808 -2223.8952 -4.3392538 86.816357 295.88017 -2218.2954
750 0.075 0.028765368 -2224.0172 -4.6838051 88.708218 279.91792 -2218.2954
800 0.08 0.028773583 -2224.0515 -5.0453234 89.24056 268.55561 -2218.2954
850 0.085 0.028781239 -2224.0574 -5.4146399 89.331407 258.50935 -2218.2954
900 0.09 0.028787568 -2224.0847 -5.7774277 89.755159 247.86416 -2218.2954
950 0.095 0.028794703 -2224.1722 -6.1254539 91.111184 237.12719 -2218.2954
1000 0.1 0.028801253 -2224.3313 -6.4562841 93.577969 227.97114 -2218.2954
Loop time of 2.49458 on 4 procs for 1000 steps with 500 atoms
Performance: 3.464 ns/day, 6.929 hours/ns, 400.868 timesteps/s
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52895 | 0.53652 | 0.54117 | 0.6 | 21.51
Neigh | 0.003077 | 0.0032379 | 0.003371 | 0.2 | 0.13
Comm | 0.11315 | 0.1193 | 0.12956 | 1.8 | 4.78
Output | 0.0093312 | 0.0093816 | 0.0094745 | 0.1 | 0.38
Modify | 1.8206 | 1.8239 | 1.8254 | 0.1 | 73.11
Other | | 0.00229 | | | 0.09
Nlocal: 125 ave 138 max 115 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 1099 ave 1109 max 1086 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 4875 ave 5337 max 4528 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 9750 ave 10764 max 8970 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

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LAMMPS (30 Oct 2019)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000484943 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
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 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.3068
50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371
100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471
150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748
200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678
250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698
300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136
350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273
400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417
450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873
500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39
550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684
600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342
650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904
700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244
750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034
800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997
850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122
900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547
950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298
1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262
Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms
Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.038 | 2.038 | 2.038 | 0.0 | 47.33
Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36
Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76
Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33
Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10
Other | | 0.005288 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19504 ave 19504 max 19504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39008 ave 39008 max 39008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

136
examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4
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@ -1,136 +0,0 @@
LAMMPS (30 Oct 2019)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000733852 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
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 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018
50 0.005 0.028733805 0.25324083 98.741633 -7863.8744 -2218.1018
100 0.01 0.028733812 -0.37320751 97.073875 5622.1863 -2218.1018
150 0.015 0.028733819 -1.3971549 94.073447 1625.0258 -2218.1018
200 0.02 0.028733825 -2.7238372 89.419944 919.37601 -2218.1018
250 0.025 0.028733829 -4.2684428 84.07494 652.18375 -2218.1018
300 0.03 0.028733824 -5.9636712 80.06368 512.89077 -2218.1018
350 0.035 0.02873381 -7.7386326 79.366702 422.24864 -2218.1018
400 0.04 0.028733802 -9.5148059 83.052751 357.60379 -2218.1018
450 0.045 0.028733806 -11.234935 91.282747 310.87776 -2218.1018
500 0.05 0.02873381 -12.875184 103.49836 275.0224 -2218.1018
550 0.055 0.028733808 -14.413473 118.16526 247.85208 -2218.1018
600 0.06 0.028733803 -15.812466 132.83837 230.67903 -2218.1018
650 0.065 0.028733808 -17.061311 145.41049 222.19476 -2218.1018
700 0.07 0.028733818 -18.181903 154.83414 219.42933 -2218.1018
750 0.075 0.028733823 -19.176259 160.58645 218.45231 -2218.1018
800 0.08 0.028733825 -20.035157 163.02829 214.86596 -2218.1018
850 0.085 0.028733825 -20.806548 164.4197 209.86881 -2218.1018
900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018
950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018
1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018
Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms
Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94
Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17
Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37
Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19
Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25
Other | | 0.002016 | | | 0.08
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 1099 ave 1112 max 1085 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 4876 ave 5386 max 4426 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 9752 ave 10845 max 8737 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

138
examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1
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@ -1,138 +0,0 @@
LAMMPS (30 Oct 2019)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00109196 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.2955
50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258
100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358
150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636
200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566
250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585
300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022
350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158
400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03
450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758
500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785
550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569
600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225
650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787
700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127
750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916
800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876
850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993
900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406
950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149
1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111
Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms
Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88
Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36
Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75
Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64
Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26
Other | | 0.005233 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19504 ave 19504 max 19504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39008 ave 39008 max 39008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

138
examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4
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@ -1,138 +0,0 @@
LAMMPS (30 Oct 2019)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
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 (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000827074 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
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 v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 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 = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 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) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm v_emag Temp v_tmag TotEng
0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905
50 0.005 0.028732088 0.2980989 98.74184 -6680.4308 -2218.0904
100 0.01 0.02873076 -0.32911738 97.074246 6374.7026 -2218.09
150 0.015 0.028730298 -1.3537059 94.073558 1676.9365 -2218.0897
200 0.02 0.028733079 -2.6807428 89.419616 934.03305 -2218.0895
250 0.025 0.028735725 -4.2256641 84.074249 658.72816 -2218.0893
300 0.03 0.028728939 -5.9209085 80.063263 516.58161 -2218.0893
350 0.035 0.028716731 -7.6957087 79.36782 424.59625 -2218.0893
400 0.04 0.02871114 -9.4720832 83.055773 359.18204 -2218.0893
450 0.045 0.02870879 -11.19254 91.28713 312.02076 -2218.0891
500 0.05 0.028708873 -12.832707 103.50343 275.92991 -2218.0892
550 0.055 0.028710315 -14.370603 118.16778 248.59763 -2218.0893
600 0.06 0.028707016 -15.769641 132.83264 231.2886 -2218.089
650 0.065 0.028706727 -17.018362 145.39247 222.70304 -2218.0888
700 0.07 0.028710482 -18.137792 154.80131 219.85838 -2218.0889
750 0.075 0.028705169 -19.130471 160.53663 218.83811 -2218.0892
800 0.08 0.028695336 -19.988452 162.95918 215.21456 -2218.089
850 0.085 0.028688393 -20.758389 164.33238 210.21496 -2218.0889
900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089
950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891
1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893
Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms
Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41
Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16
Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68
Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35
Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32
Other | | 0.002217 | | | 0.09
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 1099 ave 1112 max 1085 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 4876 ave 5385 max 4427 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 9752 ave 10845 max 8737 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

4
examples/SPIN/read_restart/in.spin.read_data
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@ -35,8 +35,8 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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

4
examples/SPIN/read_restart/in.spin.restart
View File

@ -39,8 +39,8 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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

3
examples/SPIN/read_restart/in.spin.write_restart
View File

@ -44,7 +44,7 @@ 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 v_magnorm v_emag temp etotal
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
@ -52,4 +52,3 @@ dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
run 1000
write_restart restart_hcp_cobalt.equil

51
examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 → examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1
View File

@ -1,4 +1,6 @@
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
units metal
dimension 3
boundary p p p
@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 1 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.0127251 secs
read_data CPU = 0.022048 secs
mass 1 58.93
@ -41,8 +43,8 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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
@ -66,33 +68,28 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918
10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452
20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597
30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609
40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289
50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788
60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967
70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755
80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279
90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998
100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035
Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms
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: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
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 | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87
Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16
Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39
Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42
Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03
Other | | 0.01854 | | | 0.12
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
@ -110,4 +107,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:15
Total wall time: 0:00:14

49
examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 → examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4
View File

@ -1,4 +1,6 @@
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
units metal
dimension 3
boundary p p p
@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 4 MPI processor grid
reading atoms ...
8192 atoms
read_data CPU = 0.0103889 secs
read_data CPU = 0.013634 secs
mass 1 58.93
@ -41,8 +43,8 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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
@ -66,33 +68,28 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.508 | 8.751 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996
10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555
20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254
30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173
40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015
50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159
60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314
70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775
80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381
90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901
100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952
Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms
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: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
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 | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58
Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73
Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37
Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63
Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59
Other | | 0.003968 | | | 0.09
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

51
examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 → examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1
View File

@ -1,4 +1,6 @@
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
# start a spin-lattice simulation from a data file
units metal
atom_style spin
@ -10,13 +12,13 @@ boundary p p p
atom_modify map array
read_restart restart_hcp_cobalt.equil
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:742)
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 = 0.000396967 secs
read_restart CPU = 0.00179696 secs
# setting mass, mag. moments, and interactions
@ -47,8 +49,8 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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
@ -72,33 +74,28 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222
1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858
1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815
1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596
1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618
1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201
1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359
1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953
1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883
1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392
1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458
Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms
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: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
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 | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93
Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29
Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72
Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93
Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00
Other | | 0.001249 | | | 0.13
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

49
examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 → examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4
View File

@ -1,4 +1,6 @@
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
# start a spin-lattice simulation from a data file
units metal
atom_style spin
@ -15,7 +17,7 @@ read_restart restart_hcp_cobalt.equil
1 by 2 by 2 MPI processor grid
restoring pair style spin/exchange from restart
500 atoms
read_restart CPU = 0.000922918 secs
read_restart CPU = 0.00173593 secs
# setting mass, mag. moments, and interactions
@ -46,8 +48,8 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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
@ -71,33 +73,28 @@ Neighbor list info ...
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720085
1010 0.001 0.108317290362529 -10.7743543303489 2527.22680531097 0.146167392137698 -2205.76487255096
1020 0.002 0.108317316207642 -10.8022550521284 2509.47840782645 0.577304308061779 -2205.76487378396
1030 0.003 0.108317335980455 -10.8476659832667 2487.56119588937 1.27529090130452 -2205.76487555634
1040 0.004 0.108317347902639 -10.9092708400684 2463.97936529674 2.21443916694928 -2205.76487769286
1050 0.005 0.108317349786635 -10.9855340757384 2440.7044253165 3.36396920446814 -2205.76488005291
1060 0.006 0.108317342445881 -11.0748008315013 2418.66438763214 4.68991471343994 -2205.76488256723
1070 0.007 0.10831733355314 -11.1753255362286 2397.59228728929 6.15596292529133 -2205.76488520046
1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888
1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133
1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829
Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms
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: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
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 | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38
Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69
Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31
Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90
Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63
Other | | 0.0003724 | | | 0.09
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

49
examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 → examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1
View File

@ -1,4 +1,6 @@
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
# fcc cobalt in a 3d periodic box
units metal
@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000552893 secs
create_atoms CPU = 0.000952005 secs
# setting mass, mag. moments, and interactions for cobalt
@ -51,7 +53,7 @@ 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 v_magnorm v_emag temp etotal
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
@ -71,32 +73,32 @@ Neighbor list info ...
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 v_emag Temp TotEng
0 0 0.076558814 1.7982359 0 0.89911794
100 0.01 0.077628154 0.73387834 0 0.36693917
200 0.02 0.076678996 -0.4048463 0 -0.20242315
300 0.03 0.079174837 -1.3519103 0 -0.67595514
400 0.04 0.085031632 -3.0345702 0 -1.5172851
500 0.05 0.08702747 -4.0853256 0 -2.0426628
600 0.06 0.087066482 -5.259549 0 -2.6297745
700 0.07 0.089788894 -6.629076 0 -3.314538
800 0.08 0.091699611 -8.0574087 0 -4.0287043
900 0.09 0.090038899 -9.2012019 0 -4.600601
1000 0.1 0.093257309 -10.470452 0 -5.2352261
Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms
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: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
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 | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56
Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58
Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04
Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71
Other | | 0.003624 | | | 0.11
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
@ -113,7 +115,6 @@ 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

49
examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 → examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4
View File

@ -1,4 +1,6 @@
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
# fcc cobalt in a 3d periodic box
units metal
@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000751972 secs
create_atoms CPU = 0.000663042 secs
# setting mass, mag. moments, and interactions for cobalt
@ -51,7 +53,7 @@ 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 v_magnorm v_emag temp etotal
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
@ -71,32 +73,32 @@ Neighbor list info ...
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 v_emag Temp TotEng
0 0 0.076558814 1.7982359 0 1.7982359
100 0.01 0.078299981 0.88259584 0 0.88259584
200 0.02 0.081260508 -0.43484722 0 -0.43484722
300 0.03 0.081195603 -1.7408209 0 -1.7408209
400 0.04 0.087298495 -3.4139038 0 -3.4139038
500 0.05 0.087663924 -4.3766089 0 -4.3766089
600 0.06 0.091713683 -5.8534921 0 -5.8534921
700 0.07 0.093779119 -6.706628 0 -6.706628
800 0.08 0.097960611 -7.8688568 0 -7.8688568
900 0.09 0.10193463 -9.5888008 0 -9.5888008
1000 0.1 0.10831726 -10.76492 0 -10.76492
Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms
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: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
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 | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00
Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08
Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67
Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18
Other | | 0.001322 | | | 0.08
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
@ -113,7 +115,6 @@ 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

BIN
examples/SPIN/read_restart/restart_hcp_cobalt.equil Normal file
View File

Binary file not shown.

2
examples/SPIN/run_spin_examples.sh
View File

@ -1,6 +1,6 @@
#!/bin/bash
DATE=19Nov19
DATE=14Apr20
# bfo
cd bfo/

120
examples/SPIN/run_spin_examples_serial.sh Executable file
View File

@ -0,0 +1,120 @@
#!/bin/bash
DATE=21Fev20
# bfo
cd bfo/
../../../src/lmp_serial -in in.spin.bfo
cp log.lammps log.${DATE}.spin.bfo.g++.1
../../../src/lmp_serial -in in.spin.bfo
cp log.lammps log.${DATE}.spin.bfo.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# fcc cobalt
cd cobalt_fcc/
../../../src/lmp_serial -in in.spin.cobalt_fcc
cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.1
../../../src/lmp_serial -in in.spin.cobalt_fcc
cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# hcp cobalt
cd cobalt_hcp/
../../../src/lmp_serial -in in.spin.cobalt_hcp
cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.1
../../../src/lmp_serial -in in.spin.cobalt_hcp
cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# dipole spin
cd dipole_spin/
../../../src/lmp_serial -in in.spin.iron_dipole_cut
cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.1
../../../src/lmp_serial -in in.spin.iron_dipole_cut
cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.4
../../../src/lmp_serial -in in.spin.iron_dipole_ewald
cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.1
../../../src/lmp_serial -in in.spin.iron_dipole_ewald
cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.4
../../../src/lmp_serial -in in.spin.iron_dipole_pppm
cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.1
../../../src/lmp_serial -in in.spin.iron_dipole_pppm
cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# bcc iron
cd iron/
../../../src/lmp_serial -in in.spin.iron
cp log.lammps log.${DATE}.spin.iron.g++.1
../../../src/lmp_serial -in in.spin.iron
cp log.lammps log.${DATE}.spin.iron.g++.4
../../../src/lmp_serial -in in.spin.iron_cubic
cp log.lammps log.${DATE}.spin.iron_cubic.g++.1
../../../src/lmp_serial -in in.spin.iron_cubic
cp log.lammps log.${DATE}.spin.iron_cubic.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# fcc nickel
cd nickel/
../../../src/lmp_serial -in in.spin.nickel
cp log.lammps log.${DATE}.spin.nickel.g++.1
../../../src/lmp_serial -in in.spin.nickel
cp log.lammps log.${DATE}.spin.nickel.g++.4
../../../src/lmp_serial -in in.spin.nickel_cubic
cp log.lammps log.${DATE}.spin.nickel_cubic.g++.1
../../../src/lmp_serial -in in.spin.nickel_cubic
cp log.lammps log.${DATE}.spin.nickel_cubic.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# read restart
cd read_restart/
../../../src/lmp_serial -in in.spin.write_restart
cp log.lammps log.${DATE}.spin.write_restart.g++.1
../../../src/lmp_serial -in in.spin.write_restart
cp log.lammps log.${DATE}.spin.write_restart.g++.4
../../../src/lmp_serial -in in.spin.restart
cp log.lammps log.${DATE}.spin.restart.g++.1
../../../src/lmp_serial -in in.spin.restart
cp log.lammps log.${DATE}.spin.restart.g++.4
../../../src/lmp_serial -in in.spin.read_data
cp log.lammps log.${DATE}.spin.read_data.g++.1
../../../src/lmp_serial -in in.spin.read_data
cp log.lammps log.${DATE}.spin.read_data.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# setforce
cd setforce_spin/
../../../src/lmp_serial -in in.spin.setforce
cp log.lammps log.${DATE}.spin.setforce.g++.1
../../../src/lmp_serial -in in.spin.setforce
cp log.lammps log.${DATE}.spin.setforce.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..
# spin minimizers
cd spinmin/
../../../src/lmp_serial -in in.spin.bfo_min
cp log.lammps log.${DATE}.spin.bfo_min.g++.1
../../../src/lmp_serial -in in.spin.bfo_min
cp log.lammps log.${DATE}.spin.bfo_min.g++.4
../../../src/lmp_serial -in in.spin.bfo_min_cg
cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.1
../../../src/lmp_serial -in in.spin.bfo_min_cg
cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.4
../../../src/lmp_serial -in in.spin.bfo_min_lbfgs
cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.1
../../../src/lmp_serial -in in.spin.bfo_min_lbfgs
cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.4
../../../src/lmp_serial -in in.spin.iron_min
cp log.lammps log.${DATE}.spin.iron_min.g++.1
../../../src/lmp_serial -in in.spin.iron_min
cp log.lammps log.${DATE}.spin.iron_min.g++.4
rm log.lammps log.cite dump*.lammpstrj
cd ..

2
examples/SPIN/setforce_spin/in.spin.setforce
View File

@ -48,7 +48,7 @@ variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz

50
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 → examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1
View File

@ -1,4 +1,6 @@
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
units metal
dimension 3
@ -18,10 +20,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000998974 secs
create_atoms CPU = 0.000992775 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 4.1008e-05 secs
create_atoms CPU = 0.000215054 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -59,7 +61,7 @@ variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
@ -68,7 +70,7 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -87,21 +89,21 @@ Neighbor list info ...
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518
Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527 0.0371335982020522 0.0371335982020527
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055 0.0368772336480544 0.036877233648055
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375 0.0368548794182369 0.0368548794182375
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781 0.0368527556548775 0.0368527556548781
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539 0.0368525254239533 0.0368525254239539
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743 0.0368524982492735 0.0368524982492743
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626 0.0368524949126256 0.036852494912626
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445 0.0368524944963439 0.0368524944963445
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918 0.0368524944440912 0.0368524944440918
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518 0.0368524944375173 0.036852494437518
Loop time of 0.093256 on 1 procs for 1000 steps with 200 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77
Pair | 0.08325 | 0.08325 | 0.08325 | 0.0 | 89.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08
Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44
Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37
Other | | 0.004197 | | | 4.34
Comm | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.06
Output | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 3.55
Modify | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 2.57
Other | | 0.004236 | | | 4.54
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

52
examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 → examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4
View File

@ -1,4 +1,6 @@
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
units metal
dimension 3
@ -18,10 +20,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1
Created 120 atoms
create_atoms CPU = 0.000770092 secs
create_atoms CPU = 0.000747204 secs
create_atoms 2 region reg2
Created 80 atoms
create_atoms CPU = 7.9155e-05 secs
create_atoms CPU = 0.000154018 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -59,7 +61,7 @@ variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo 100
thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal
thermo_style custom step time v_magx v_magz v_magnorm v_tmag pe v_emag etotal
thermo_modify format float %20.15g
compute outsp all property/atom spx spy spz sp fmx fmy fmz
@ -68,7 +70,7 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
min_style spin
min_modify alpha_damp 1.0 discrete_factor 20.0
minimize 1.0e-16 1.0e-16 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -87,26 +89,26 @@ Neighbor list info ...
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527
100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832
200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705
300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014
400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032
500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997
600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252
700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767
800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497
900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728
1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951
Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737
100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00188964439583802 0.0371335982020525 0.037133598202052 0.0371335982020525
200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.000158614984300385 0.0368772336480548 0.0368772336480543 0.0368772336480548
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182373 0.0368548794182367 0.0368548794182373
400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548779 0.0368527556548773 0.0368527556548779
500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239537 0.0368525254239531 0.0368525254239537
600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.036852498249274 0.0368524982492735 0.036852498249274
700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 2.63852407890464e-09 0.0368524949126259 0.0368524949126254 0.0368524949126259
800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963442 0.0368524944963437 0.0368524944963442
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440915 0.036852494444091 0.0368524944440915
1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.0368524944375178 0.0368524944375172 0.0368524944375178
Loop time of 0.041718 on 4 procs for 1000 steps with 200 atoms
98.7% CPU use with 4 MPI tasks x no OpenMP threads
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
0.251043691627 0.0838424398641 0.0838424398945
0.121881906964 0.0368524944375 0.0368524944375
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18
Pair | 0.020462 | 0.021665 | 0.024967 | 1.3 | 51.93
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97
Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20
Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41
Other | | 0.01003 | | | 16.23
Comm | 0.0074174 | 0.010855 | 0.012527 | 2.0 | 26.02
Output | 0.0012774 | 0.0012916 | 0.0013213 | 0.0 | 3.10
Modify | 0.00056291 | 0.00068498 | 0.00096655 | 0.0 | 1.64
Other | | 0.007222 | | | 17.31
Nlocal: 50 ave 50 max 50 min
Histogram: 4 0 0 0 0 0 0 0 0 0

72
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.1
View File

@ -1,4 +1,6 @@
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
# bfo in a 3d periodic box
units metal
@ -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 = 0.00107217 secs
create_atoms CPU = 0.00207901 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -60,10 +62,10 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 0.0 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -88,30 +90,30 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
50 0.005 0.000106105812337003 -128.307447484203 0.104264818055985 0 -64.1537237421011
100 0.01 7.95347901119144e-06 -131.449389798071 0.0221943604064967 0 -65.7246948990356
150 0.015 5.63006161138875e-07 -132.296453030419 0.0085472877724348 0 -66.1482265152089
200 0.02 5.07390677383517e-07 -132.622857703805 0.00361380451198708 0 -66.3114288519012
250 0.025 3.28458336892231e-07 -132.774411992703 0.00187753161968493 0 -66.3872059963511
300 0.03 1.93294839202864e-07 -132.861283726084 0.00121374398924599 0 -66.4306418630428
350 0.035 1.13872157437693e-07 -132.923137019136 0.000954736871701507 0 -66.4615685095675
400 0.04 6.42075545620808e-08 -132.975239148591 0.000854064736183609 0 -66.4876195742954
450 0.045 3.44210513403008e-08 -133.023523287306 0.000812909459005007 0 -66.5117616436536
500 0.05 1.80394981485933e-08 -133.070071976252 0.000789742875305133 0 -66.5350359881254
550 0.055 9.54697157105863e-09 -133.11541233939 0.000769860218895372 0 -66.5577061696963
600 0.06 5.22455110720346e-09 -133.159676447906 0.000752941158466282 0 -66.5798382239526
650 0.065 2.95172977724016e-09 -133.203196195612 0.000745065216626277 0 -66.6015980978057
700 0.07 1.6727567441294e-09 -133.246696814329 0.000752898926000619 0 -66.6233484071653
750 0.075 9.17127001723567e-10 -133.291227007554 0.000780491405791262 0 -66.6456135037769
800 0.08 4.72669535949609e-10 -133.337962593396 0.000827942834401386 0 -66.6689812966976
850 0.085 2.25696738407094e-10 -133.387945245851 0.000890246383931885 0 -66.6939726229243
900 0.09 1.0030717061716e-10 -133.441737087546 0.000955403731484674 0 -66.720868543773
950 0.095 4.19867626359036e-11 -133.498969798312 0.00100352240545389 0 -66.7494848991554
1000 0.1 1.64283478182092e-11 -133.557979904763 0.00101162410316333 0 -66.7789899523816
Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms
0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848
50 0.005 0.000106105812337003 -64.1537237421016 0.104264818055985 0 -64.1537237421011
100 0.01 7.95347901119144e-06 -65.7246948990358 0.0221943604064967 0 -65.7246948990356
150 0.015 5.63006161138875e-07 -66.1482265152101 0.0085472877724348 0 -66.1482265152089
200 0.02 5.07390677383517e-07 -66.3114288519027 0.00361380451198708 0 -66.3114288519012
250 0.025 3.28458336892231e-07 -66.3872059963515 0.00187753161968493 0 -66.3872059963511
300 0.03 1.93294839202864e-07 -66.430641863042 0.00121374398924599 0 -66.4306418630428
350 0.035 1.13872157437693e-07 -66.461568509568 0.000954736871701507 0 -66.4615685095675
400 0.04 6.42075545620808e-08 -66.4876195742958 0.000854064736183609 0 -66.4876195742954
450 0.045 3.44210513403008e-08 -66.5117616436528 0.000812909459005007 0 -66.5117616436536
500 0.05 1.80394981485933e-08 -66.535035988126 0.000789742875305133 0 -66.5350359881254
550 0.055 9.54697157105863e-09 -66.5577061696949 0.000769860218895372 0 -66.5577061696963
600 0.06 5.22455110720346e-09 -66.5798382239523 0.000752941158466282 0 -66.5798382239526
650 0.065 2.95172977724016e-09 -66.6015980978057 0.000745065216626277 0 -66.6015980978057
700 0.07 1.6727567441294e-09 -66.6233484071647 0.000752898926000619 0 -66.6233484071653
750 0.075 9.17127001723567e-10 -66.6456135037774 0.000780491405791262 0 -66.6456135037769
800 0.08 4.72669535949609e-10 -66.6689812966982 0.000827942834401386 0 -66.6689812966976
850 0.085 2.25696738407094e-10 -66.6939726229253 0.000890246383931885 0 -66.6939726229243
900 0.09 1.0030717061716e-10 -66.7208685437728 0.000955403731484674 0 -66.720868543773
950 0.095 4.19867626359036e-11 -66.7494848991559 0.00100352240545389 0 -66.7494848991554
1000 0.1 1.64283478182092e-11 -66.778989952382 0.00101162410316333 0 -66.7789899523816
Loop time of 8.81793 on 1 procs for 1000 steps with 5780 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -125,12 +127,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.7576 | 8.7576 | 8.7576 | 0.0 | 94.88
Pair | 8.3388 | 8.3388 | 8.3388 | 0.0 | 94.57
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.26
Output | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.43
Modify | 0.029446 | 0.029446 | 0.029446 | 0.0 | 0.32
Other | | 0.1031 | | | 1.12
Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.27
Output | 0.3172 | 0.3172 | 0.3172 | 0.0 | 3.60
Modify | 0.034405 | 0.034405 | 0.034405 | 0.0 | 0.39
Other | | 0.1036 | | | 1.17
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -145,4 +147,4 @@ Total # of neighbors = 92480
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:09
Total wall time: 0:00:08

72
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.4
View File

@ -1,4 +1,6 @@
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
# bfo in a 3d periodic box
units metal
@ -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 = 0.00102711 secs
create_atoms CPU = 0.00117207 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -60,10 +62,10 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 0.0 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -88,35 +90,35 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
50 0.005 0.000134061770654521 -128.226118665465 0.102634444037434 0 -128.286182424672
100 0.01 7.67769618983817e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308
150 0.015 6.02904602224806e-07 -132.224372015825 0.00974271828169071 0 -132.273190134602
200 0.02 6.50197247050491e-07 -132.573383315469 0.00374227079785921 0 -132.617565541034
250 0.025 4.4053438575152e-07 -132.729743470508 0.0019334097282578 0 -132.770567114743
300 0.03 2.78356316513274e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413
350 0.035 1.79684785125388e-07 -132.882714312877 0.000973166792896165 0 -132.919261229742
400 0.04 1.10949878459078e-07 -132.935357748213 0.000852955460997588 0 -132.970786605995
450 0.045 6.49064465617817e-08 -132.982991683198 0.000790741148426224 0 -133.017887798927
500 0.05 3.70514666559952e-08 -133.027689959766 0.00074794913288275 0 -133.06256199189
550 0.055 2.12433814830885e-08 -133.070148920145 0.00071263732127117 0 -133.105417593745
600 0.06 1.24676590171361e-08 -133.110772798503 0.000685051841817325 0 -133.14676746928
650 0.065 7.53611859129351e-09 -133.150126417754 0.000669443562813208 0 -133.187094895708
700 0.07 4.63539338651321e-09 -133.189024073453 0.000669619853917953 0 -133.227152349439
750 0.075 2.82145833974835e-09 -133.22844627026 0.000687338035086961 0 -133.267881315198
800 0.08 1.64378151566173e-09 -133.269413776733 0.000722197692175127 0 -133.310284062463
850 0.085 8.883310104497e-10 -133.312863108454 0.000771645398804486 0 -133.355293578462
900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688
950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802
1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679
Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms
0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937
50 0.005 0.000106105812337003 -64.1537237421014 0.104264818055985 0 -64.1537237421015
100 0.01 7.95347901119157e-06 -65.7246948990355 0.0221943604064966 0 -65.7246948990356
150 0.015 5.63006161138918e-07 -66.1482265152097 0.0085472877724348 0 -66.1482265152095
200 0.02 5.07390677383159e-07 -66.3114288519023 0.00361380451198709 0 -66.3114288519024
250 0.025 3.28458336892466e-07 -66.3872059963513 0.00187753161968492 0 -66.3872059963514
300 0.03 1.93294839202718e-07 -66.4306418630421 0.00121374398924599 0 -66.4306418630421
350 0.035 1.1387215743759e-07 -66.461568509568 0.00095473687170151 0 -66.4615685095675
400 0.04 6.42075545625297e-08 -66.4876195742954 0.000854064736183607 0 -66.4876195742956
450 0.045 3.44210513402635e-08 -66.5117616436528 0.000812909459005008 0 -66.5117616436531
500 0.05 1.80394981487191e-08 -66.5350359881262 0.000789742875305131 0 -66.5350359881262
550 0.055 9.54697157097866e-09 -66.5577061696951 0.000769860218895372 0 -66.5577061696951
600 0.06 5.22455110708009e-09 -66.5798382239529 0.000752941158466282 0 -66.5798382239528
650 0.065 2.95172977729162e-09 -66.601598097806 0.000745065216626281 0 -66.6015980978062
700 0.07 1.67275674393186e-09 -66.6233484071645 0.000752898926000615 0 -66.6233484071643
750 0.075 9.17127001716818e-10 -66.6456135037772 0.000780491405791264 0 -66.6456135037769
800 0.08 4.72669535990986e-10 -66.6689812966981 0.000827942834401387 0 -66.668981296698
850 0.085 2.25696738737671e-10 -66.6939726229253 0.000890246383931887 0 -66.6939726229253
900 0.09 1.00307170296094e-10 -66.7208685437728 0.000955403731484673 0 -66.7208685437728
950 0.095 4.19867626693269e-11 -66.7494848991562 0.00100352240545389 0 -66.7494848991562
1000 0.1 1.64283481770759e-11 -66.7789899523816 0.00101162410316333 0 -66.7789899523818
Loop time of 2.42884 on 4 procs for 1000 steps with 5780 atoms
99.9% CPU use with 4 MPI tasks x no OpenMP threads
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -133.509516066 -133.510640943
-0.0819172086359 -66.778399627 -66.7789899524
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -125,12 +127,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74
Pair | 2.1221 | 2.164 | 2.2349 | 2.9 | 89.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50
Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35
Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28
Other | | 0.02847 | | | 1.12
Comm | 0.065814 | 0.13626 | 0.17868 | 11.7 | 5.61
Output | 0.090046 | 0.090083 | 0.090171 | 0.0 | 3.71
Modify | 0.0081615 | 0.0083774 | 0.008673 | 0.2 | 0.34
Other | | 0.03009 | | | 1.24
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0

50
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.1
View File

@ -1,4 +1,6 @@
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
# bfo in a 3d periodic box
units metal
@ -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 = 0.00135589 secs
create_atoms CPU = 0.00267482 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -59,11 +61,11 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
min_style spin/cg
# min_modify line spin_none discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -88,20 +90,20 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848
100 0.01 8.80197005314557e-06 -132.80634639767 0.00226660536216922 0 -66.4031731988347
200 0.02 6.70903250218956e-06 -133.127078243354 0.00103783628361662 0 -66.563539121677
300 0.03 4.5381603452565e-06 -133.471076972345 0.00144833375067451 0 -66.7355384861738
400 0.04 9.04820921016732e-07 -133.767843456662 0.000682239601485924 0 -66.8839217283314
500 0.05 1.6866160174916e-06 -133.893922160731 0.00032462625992713 0 -66.946961080365
600 0.06 1.78038217785001e-06 -133.957222680701 0.000160730704849448 0 -66.9786113403509
700 0.07 1.49199057723078e-06 -133.987255887786 7.39864656758093e-05 0 -66.9936279438931
800 0.08 1.15173756711067e-06 -134.000921126053 3.33959465206462e-05 0 -67.0004605630278
900 0.09 8.48526364752965e-07 -134.007049858868 1.49345737358251e-05 0 -67.0035249294347
1000 0.1 6.10346492876059e-07 -134.009791515671 6.71648807105468e-06 0 -67.0048957578347
Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms
0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848
100 0.01 8.80197005314557e-06 -66.4031731988352 0.00226660536216922 0 -66.4031731988347
200 0.02 6.70903250218956e-06 -66.5635391216766 0.00103783628361662 0 -66.563539121677
300 0.03 4.5381603452565e-06 -66.7355384861724 0.00144833375067451 0 -66.7355384861738
400 0.04 9.04820921016732e-07 -66.8839217283316 0.000682239601485924 0 -66.8839217283314
500 0.05 1.6866160174916e-06 -66.9469610803664 0.00032462625992713 0 -66.946961080365
600 0.06 1.78038217785001e-06 -66.9786113403508 0.000160730704849448 0 -66.9786113403509
700 0.07 1.49199057723078e-06 -66.9936279438935 7.39864656758093e-05 0 -66.9936279438931
800 0.08 1.15173756711067e-06 -67.0004605630263 3.33959465206462e-05 0 -67.0004605630278
900 0.09 8.48526364752965e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294347
1000 0.1 6.10346492876059e-07 -67.004895757836 6.71648807105468e-06 0 -67.0048957578347
Loop time of 9.0061 on 1 procs for 1000 steps with 5780 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 92.84
Pair | 8.3237 | 8.3237 | 8.3237 | 0.0 | 92.42
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.25
Output | 0.31808 | 0.31808 | 0.31808 | 0.0 | 3.37
Modify | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.31
Other | | 0.305 | | | 3.23
Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.27
Output | 0.31783 | 0.31783 | 0.31783 | 0.0 | 3.53
Modify | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.38
Other | | 0.306 | | | 3.40
Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

52
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.4
View File

@ -1,4 +1,6 @@
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
# bfo in a 3d periodic box
units metal
@ -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 = 0.00138712 secs
create_atoms CPU = 0.000908136 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -59,11 +61,11 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3
min_style spin/cg
# min_modify line spin_none discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -88,25 +90,25 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586
100 0.01 8.97646420936397e-06 -132.756468673032 0.00226858475243123 0 -132.79881239587
200 0.02 5.7049674439631e-06 -133.065966570145 0.000924384747875186 0 -133.105411060402
300 0.03 7.08166486348038e-06 -133.359072681024 0.00128114254070688 0 -133.406669528642
400 0.04 4.60224970353229e-06 -133.668643035703 0.000822334798448062 0 -133.725353643022
500 0.05 3.13737045264193e-06 -133.819548711647 0.000369678417461456 0 -133.878037514585
600 0.06 2.55239214469856e-06 -133.889302880669 0.0001696142482835 0 -133.948327309746
700 0.07 1.92236411979341e-06 -133.920147501261 7.31985644003847e-05 0 -133.979597440788
800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158
900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322
1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509
Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms
0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937
100 0.01 8.80197005315463e-06 -66.403173198835 0.00226660536216922 0 -66.4031731988351
200 0.02 6.7090325022051e-06 -66.563539121677 0.00103783628361663 0 -66.5635391216769
300 0.03 4.53816034526952e-06 -66.7355384861727 0.00144833375067451 0 -66.7355384861724
400 0.04 9.04820921046463e-07 -66.8839217283311 0.000682239601485917 0 -66.883921728331
500 0.05 1.68661601751279e-06 -66.9469610803655 0.00032462625992713 0 -66.9469610803655
600 0.06 1.78038217786708e-06 -66.9786113403506 0.000160730704849447 0 -66.9786113403508
700 0.07 1.4919905772389e-06 -66.9936279438931 7.39864656758075e-05 0 -66.9936279438932
800 0.08 1.15173756711682e-06 -67.0004605630262 3.33959465206457e-05 0 -67.0004605630265
900 0.09 8.48526364761828e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294341
1000 0.1 6.10346492874848e-07 -67.0048957578355 6.71648807105468e-06 0 -67.0048957578356
Loop time of 2.40179 on 4 procs for 1000 steps with 5780 atoms
100.0% CPU use with 4 MPI tasks x no OpenMP threads
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.157514482754 -134.00257032 -134.002604513
-0.0819172086359 -67.0048809251 -67.0048957578
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47
Pair | 2.1174 | 2.1533 | 2.179 | 1.6 | 89.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57
Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40
Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29
Other | | 0.08134 | | | 3.26
Comm | 0.049849 | 0.075596 | 0.11152 | 8.4 | 3.15
Output | 0.082974 | 0.084081 | 0.085145 | 0.3 | 3.50
Modify | 0.0082345 | 0.008339 | 0.008424 | 0.1 | 0.35
Other | | 0.08043 | | | 3.35
Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0

44
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.1
View File

@ -1,4 +1,6 @@
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
# bfo in a 3d periodic box
units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1156 atoms
create_atoms CPU = 0.00136805 secs
create_atoms CPU = 0.00159788 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -60,11 +62,11 @@ min_style spin/lbfgs
# min_modify line spin_cubic discrete_factor 10.0
min_modify norm max
minimize 1.0e-15 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -89,17 +91,17 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.218504643888467 1537.40479337332 0 -0.109252321944233
50 0.005 0.000800557938107919 -19.2937186217138 0.293526226015746 0 -9.65918446070018
100 0.01 0.000434178067296136 -19.6225314972776 0.136842093090897 0 -9.81803976806459
150 0.015 9.48307628510239e-06 -19.7062424007137 0.000835148627123792 0 -9.85315267460932
200 0.02 9.40072944704056e-06 -19.7072931204571 7.72334770010361e-06 0 -9.85364693487844
250 0.025 5.05117500164935e-07 -19.7072952885901 5.72437821949831e-08 0 -9.85364764712939
300 0.03 2.15063977474981e-09 -19.707295295749 2.09970244523395e-12 0 -9.8536476478746
303 0.0303 1.43831710574092e-09 -19.7072952957498 1.70336397715489e-13 0 -9.85364764787493
Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms
0 0 0.0205636053306396 -0.109252321944233 1537.40479337332 0 -0.109252321944233
50 0.005 0.000800557938107919 -9.65918446070017 0.293526226015746 0 -9.65918446070018
100 0.01 0.000434178067296136 -9.81803976806455 0.136842093090897 0 -9.81803976806459
150 0.015 9.48307628510239e-06 -9.85315267460926 0.000835148627123792 0 -9.85315267460932
200 0.02 9.40072944704056e-06 -9.85364693487847 7.72334770010361e-06 0 -9.85364693487844
250 0.025 5.05117500164935e-07 -9.85364764712935 5.72437821949831e-08 0 -9.85364764712939
300 0.03 2.15063977474981e-09 -9.85364764787459 2.09970244523395e-12 0 -9.8536476478746
303 0.0303 1.43831710574092e-09 -9.85364764787493 1.70336397715489e-13 0 -9.85364764787493
Loop time of 0.328641 on 1 procs for 303 steps with 1156 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@ -113,12 +115,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.74
Pair | 0.27332 | 0.27332 | 0.27332 | 0.0 | 83.17
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.32
Output | 0.017942 | 0.017942 | 0.017942 | 0.0 | 5.34
Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.53
Other | | 0.03382 | | | 10.07
Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.34
Output | 0.018038 | 0.018038 | 0.018038 | 0.0 | 5.49
Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.62
Other | | 0.03412 | | | 10.38
Nlocal: 1156 ave 1156 max 1156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

50
examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.4
View File

@ -1,4 +1,6 @@
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
# bfo in a 3d periodic box
units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 1156 atoms
create_atoms CPU = 0.000981808 secs
create_atoms CPU = 0.00098896 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -60,11 +62,11 @@ min_style spin/lbfgs
# min_modify line spin_cubic discrete_factor 10.0
min_modify norm max
minimize 1.0e-15 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -89,36 +91,36 @@ Neighbor list info ...
bin: none
Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.217760509274282 1541.29975585882 0 -0.217230771393012
50 0.005 0.000966655616837406 -19.2878369426356 0.312860071233841 0 -19.3229939390148
100 0.01 0.00154452800191107 -19.5948898197917 0.365367666925029 0 -19.6389064900413
150 0.015 4.89955946750017e-05 -19.6962580067431 0.000385536538802408 0 -19.7047140195852
200 0.02 5.66300530875654e-05 -19.6975252647309 9.8679922880911e-05 0 -19.7059140354146
250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986
300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033
342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145
Loop time of 0.117672 on 4 procs for 342 steps with 1156 atoms
0 0 0.0205636053306396 -0.109252321944234 1537.40479337332 0 -0.109252321944234
50 0.005 0.00080055793810568 -9.65918446070018 0.293526226015742 0 -9.65918446070018
100 0.01 0.000434178089299568 -9.81803976800935 0.136842091062742 0 -9.81803976800936
150 0.015 9.48305696976556e-06 -9.85315267463944 0.000835124161214539 0 -9.85315267463943
200 0.02 9.48404729540188e-06 -9.85364693589303 7.83955637621785e-06 0 -9.85364693589302
250 0.025 2.53129638591035e-07 -9.85364764689316 5.38044599466511e-08 0 -9.85364764689315
300 0.03 1.70353573452093e-08 -9.85364764787448 5.65371929906417e-11 0 -9.85364764787448
318 0.0318 1.78606698438076e-09 -9.85364764787558 5.01580212144594e-14 0 -9.85364764787559
Loop time of 0.107177 on 4 procs for 318 steps with 1156 atoms
99.4% CPU use with 4 MPI tasks x no OpenMP threads
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.217230771393 -19.7059191178 -19.7059191178
-0.109252321944 -9.85364764788 -9.85364764788
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 342 342
Iterations, force evaluations = 318 318
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.084558 | 0.086668 | 0.091471 | 1.0 | 73.65
Pair | 0.074155 | 0.077992 | 0.081876 | 1.2 | 72.77
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0052197 | 0.010042 | 0.012191 | 2.8 | 8.53
Output | 0.0050647 | 0.0050726 | 0.0050921 | 0.0 | 4.31
Modify | 0.00052595 | 0.00053537 | 0.00055242 | 0.0 | 0.45
Other | | 0.01535 | | | 13.05
Comm | 0.005573 | 0.0094561 | 0.013285 | 3.4 | 8.82
Output | 0.005054 | 0.0050632 | 0.0050869 | 0.0 | 4.72
Modify | 0.00055051 | 0.00058657 | 0.00066018 | 0.0 | 0.55
Other | | 0.01408 | | | 13.14
Nlocal: 289 ave 289 max 289 min
Histogram: 4 0 0 0 0 0 0 0 0 0

24
examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.1
View File

@ -1,4 +1,6 @@
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
# bcc iron in a 3d periodic box
units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000965834 secs
create_atoms CPU = 0.00106812 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -60,8 +62,8 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -87,9 +89,9 @@ Step Time v_magx v_magz v_magnorm v_tmag TotEng
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133
Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms
Loop time of 0.199799 on 1 procs for 1000 steps with 250 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@ -103,12 +105,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.17668 | 0.17668 | 0.17668 | 0.0 | 90.49
Pair | 0.1795 | 0.1795 | 0.1795 | 0.0 | 89.84
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 2.67
Output | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 3.47
Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.71
Other | | 0.005203 | | | 2.66
Comm | 0.0056038 | 0.0056038 | 0.0056038 | 0.0 | 2.80
Output | 0.0074773 | 0.0074773 | 0.0074773 | 0.0 | 3.74
Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.84
Other | | 0.005533 | | | 2.77
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

48
examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.4
View File

@ -1,4 +1,6 @@
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
# bcc iron in a 3d periodic box
units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000759125 secs
create_atoms CPU = 0.000731945 secs
# setting mass, mag. moments, and interactions for bcc iron
@ -60,8 +62,8 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[
min_style spin
min_modify alpha_damp 1.0 discrete_factor 10.0
minimize 1.0e-10 1.0e-10 1000 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -76,25 +78,25 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.701465876910695
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -50.5787443620229
200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -50.5787971409246
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -50.5788061208592
400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -50.5788161053499
500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -50.5788272748473
600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -50.5788397688148
700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -50.5788537427249
800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897
Loop time of 0.0845464 on 4 procs for 1000 steps with 250 atoms
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.354774619362399
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -25.2894057771132
200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -25.2894359914181
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -25.2894449433168
400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -25.2894549277729
500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -25.2894660972702
600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -25.2894785912378
700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -25.2894925651479
800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -25.2895081923244
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -25.2895256658919
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -25.2895452009127
Loop time of 0.086317 on 4 procs for 1000 steps with 250 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-0.701465876911 -50.5789061722 -50.5789063785
-0.354774619362 -25.2895449946 -25.2895452009
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
@ -103,12 +105,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.043007 | 0.045307 | 0.04776 | 0.8 | 53.59
Pair | 0.042744 | 0.045964 | 0.049416 | 1.2 | 53.25
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.026827 | 0.029139 | 0.031438 | 1.0 | 34.47
Output | 0.0023198 | 0.0023302 | 0.0023572 | 0.0 | 2.76
Modify | 0.00041103 | 0.0004673 | 0.00054026 | 0.0 | 0.55
Other | | 0.007303 | | | 8.64
Comm | 0.026905 | 0.030113 | 0.033464 | 1.5 | 34.89
Output | 0.0023746 | 0.0023909 | 0.0024335 | 0.1 | 2.77
Modify | 0.00052047 | 0.00055218 | 0.00058579 | 0.0 | 0.64
Other | | 0.007297 | | | 8.45
Nlocal: 62.5 ave 65 max 60 min
Histogram: 2 0 0 0 0 0 0 0 0 2

22
examples/SPIN/test_problems/README
View File

@ -1,4 +1,4 @@
** The objective of the benchmark examples in this directory
** The objective of the test problems in this directory
is the following twofold:
- verify the implementation of the LAMMPS' SPIN package by
comparing its results to well-known analytic results, or
@ -6,39 +6,39 @@
- provide users with simple comparisons, allowing them to
better understand what is implemented in the code.
The LAMMPS input file (bench-*) can be modified, as well as the
The LAMMPS input file (test-*) can be modified, as well as the
associated python script, in order to try different comparisons.
All scripts can be run by executing the shell script from its
directory. Example:
./run-bench-exchange.sh from the benchmarck_damped_exchange/
./run-test-exchange.sh from the validation_damped_exchange/
directory.
** Below a brief description of the different benchmark
** Below a brief description of the different validation
problems:
- benchmarck_damped_precession:
- validation_damped_precession:
simulates the damped precession of a single spin in a magnetic
field.
Run as: ./run-bench-prec.sh
Run as: ./run-test-prec.sh
Output: x, y and z components of the magnetization, and
magnetic energy.
- benchmarck_damped_exchange:
- validation_damped_exchange:
simulates two spins interacting through the exchange
interaction. The parameters in the LAMMPS input script
(bench-spin-precession.in) are calibrated to match the
(test-spin-precession.in) are calibrated to match the
exchange definition in the python script (llg_exchange.py).
Run as: ./run-bench-exchange.sh
Run as: ./run-test-exchange.sh
Output: average magnetization resulting from the damped
precession of the two interacting spins. Also plots the
evolution of the magnetic energy.
- benchmarck_langevin_precession:
- validation_langevin_precession:
simulates a single spin in a magnetic field and in contact
with a thermal bath, and compares the statistical averages of
the output to the analytical result of the Langevin function.
Run as: ./run-bench-prec.sh
Run as: ./run-test-prec.sh
Output: statistical average of the z-component of the
magnetization (along the applied field) and of the magnetic
energy versus temperature. Comparison to the Langevin function

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

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

2
examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh
View File

@ -5,7 +5,7 @@ rm res_*.dat
# compute Lammps
./../../../../src/lmp_serial \
-in bench-spin-precession.in
-in test-spin-precession.in
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
in="$(echo "$in+1" | bc -l)"

0
examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in → examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in
View File

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

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

6
examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh
View File

@ -5,7 +5,7 @@ rm res_*.dat
# compute Lammps
./../../../../src/lmp_serial \
-in bench-spin-precession.in
-in test-spin-precession.in
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
in="$(echo "$in+1" | bc -l)"
@ -13,7 +13,7 @@ en="$(echo "$en-$in" | bc -l)"
tail -n +$in log.lammps | head -n $en > res_lammps.dat
# compute Langevin
python3 -m llg_precession.py > res_llg.dat
python3 llg_precession.py > res_llg.dat
# plot results
python3 -m plot_precession.py res_lammps.dat res_llg.dat
python3 plot_precession.py res_lammps.dat res_llg.dat

3
examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in → examples/SPIN/test_problems/validation_damped_precession/test-spin-precession.in
View File

@ -3,7 +3,7 @@
units metal
atom_style spin
atom_modify map array
boundary p p p
boundary f f f
# read_data singlespin.data
@ -26,6 +26,7 @@ variable Temperature equal 0.0
variable Nsteps equal 500000
fix 1 all nve/spin lattice no
# fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0
fix_modify 2 energy yes
fix 3 all langevin/spin ${Temperature} 0.01 12345

5
examples/SPIN/test_problems/validation_langevin_precession/langevin.py
View File

@ -1,12 +1,8 @@
#!/usr/bin/env python3
#Program fitting the exchange interaction
#Model curve: Bethe-Slater function
import numpy as np, pylab, tkinter
import matplotlib.pyplot as plt
import mpmath as mp
# from scipy.optimize import curve_fit
# from decimal import *
mub=5.78901e-5 # Bohr magneton (eV/T)
kb=8.617333262145e-5 # Boltzman constant (eV/K)
@ -24,4 +20,3 @@ tf=20.0
for i in range (0,npoints):
temp=ti+i*(tf-ti)/npoints
print('%lf %lf %lf' % (temp,func(temp),-g*mub*Hz*func(temp)))

11
examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh
View File

@ -10,10 +10,9 @@ N=20
for (( i=0; i<$N; i++ ))
do
temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)"
sed s/temperature/${temp}/g bench-prec-spin.template > \
bench-prec-spin.in
./../../../../src/lmp_serial \
-in bench-prec-spin.in
sed s/temperature/${temp}/g test-prec-spin.template > \
test-prec-spin.in
./../../../../src/lmp_serial -in test-prec-spin.in
Hz="$(tail -n 1 average_spin | awk -F " " '{print $3}')"
sz="$(tail -n 1 average_spin | awk -F " " '{print $5}')"
en="$(tail -n 1 average_spin | awk -F " " '{print $6}')"
@ -21,7 +20,7 @@ do
done
# compute Langevin
python3 -m langevin.py > res_langevin.dat
python3 langevin.py > res_langevin.dat
# plot results
python3 -m plot_precession.py res_lammps.dat res_langevin.dat
python3 plot_precession.py res_lammps.dat res_langevin.dat

0
examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template → examples/SPIN/test_problems/validation_langevin_precession/test-prec-spin.template
View File

15009
examples/SPIN/test_problems/validation_nve/Fe_Mishin2006.eam.alloy Normal file
View File

File diff suppressed because it is too large Load Diff

49
examples/SPIN/test_problems/validation_nve/in.spin.iron-nve Normal file
View File

@ -0,0 +1,49 @@
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
region box block 0.0 3.0 0.0 3.0 0.0 3.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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 0.0 0.00 21
fix 3 all nve/spin lattice moving
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 emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_tmag temp v_emag ke pe etotal
thermo 200
run 100000

46
examples/SPIN/test_problems/validation_nve/plot_nve.py Executable file
View File

@ -0,0 +1,46 @@
#!/usr/bin/env python3
import numpy as np, pylab, tkinter
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit
from decimal import *
import sys, string, os
argv = sys.argv
if len(argv) != 3:
print("Syntax: ./plot_precession.py res_lammps.dat")
sys.exit()
dirname = os.path.join(os.getcwd(), "Feb_07")
lammps_file = sys.argv[1]
llg_file = sys.argv[2]
t,tmag,temp,e_mag,e_kin,e_pot,e_tot = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,5,6,7),unpack=True)
fig = plt.figure(figsize=(8,8))
ax1 = plt.subplot(3,1,1)
ax2 = plt.subplot(3,1,2)
ax3 = plt.subplot(3,1,3)
ax1.plot(t, e_tot, 'k-', label='Total energy')
ax1.plot(t, e_pot, 'r-', label='Potential energy')
ax1.set_ylabel("E (eV)")
ax1.legend(loc=3)
ax2.plot(t, e_kin, 'b-', label='Kinetic energy')
ax2.plot(t, e_mag, 'g-', label='Magnetic energy')
ax2.set_ylabel("E (eV)")
ax2.legend(loc=3)
ax3.plot(t, temp, 'b--', label='Latt. temperature')
ax3.plot(t, tmag, 'r--', label='Spin temperature')
ax3.set_ylabel("T (K)")
ax3.legend(loc=3)
plt.xlabel('Time (in ps)')
plt.legend()
plt.show()
fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight")
plt.close(fig)

16
examples/SPIN/test_problems/validation_nve/run-test-nve.sh Executable file
View File

@ -0,0 +1,16 @@
#!/bin/bash
# clean old res
rm res_*.dat
# compute Lammps
./../../../../src/lmp_serial \
-in in.spin.iron-nve
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
in="$(echo "$in+1" | bc -l)"
en="$(echo "$en-$in" | bc -l)"
tail -n +$in log.lammps | head -n $en > res_lammps.dat
# plot results
python3 -m plot_nve.py res_lammps.dat res_llg.dat

15009
examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy Normal file
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File diff suppressed because it is too large Load Diff

51
examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice Normal file
View File

@ -0,0 +1,51 @@
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
region box block 0.0 3.0 0.0 3.0 0.0 3.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 0.0 0.0 1.0
velocity all create 400 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841
pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0
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 200.0 200.0 10.0 48279
fix 3 all langevin/spin 0.0 0.00001 321
fix 4 all nve/spin lattice moving
timestep 0.001
# 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 emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_tmag temp v_emag ke pe etotal
thermo 200
run 200000

49
examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin Normal file
View File

@ -0,0 +1,49 @@
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
region box block 0.0 3.0 0.0 3.0 0.0 3.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin 2.2 0.0 0.0 1.0
velocity all create 0 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841
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 200.0 0.1 321
fix 3 all nve/spin lattice moving
timestep 0.001
# 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 emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_tmag temp v_emag ke pe etotal
thermo 200
run 200000

43
examples/SPIN/test_problems/validation_nvt/plot_nvt.py Executable file
View File

@ -0,0 +1,43 @@
#!/usr/bin/env python3
import numpy as np, pylab, tkinter
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit
from decimal import *
import sys, string, os
argv = sys.argv
if len(argv) != 3:
print("Syntax: ./plot_precession.py res_nvt_spin.dat res_nvt_lattice.dat")
sys.exit()
dirname = os.path.join(os.getcwd(), "Feb_07")
nvtspin_file = sys.argv[1]
nvtlatt_file = sys.argv[2]
ts,tmags,temps = np.loadtxt(nvtspin_file,skiprows=0, usecols=(1,2,3),unpack=True)
tl,tmagl,templ = np.loadtxt(nvtlatt_file,skiprows=0, usecols=(1,2,3),unpack=True)
fig = plt.figure(figsize=(8,8))
ax1 = plt.subplot(2,1,1)
ax2 = plt.subplot(2,1,2)
ax1.plot(ts, tmags, 'r-', label='Spin temp. (thermostat)')
ax1.plot(ts, temps, 'g-', label='Lattice temp.')
ax1.set_yscale("log")
ax1.set_ylabel("T (K)")
ax1.legend(loc=3)
ax2.plot(tl, tmagl, 'r-', label='Spin temp.')
ax2.plot(tl, templ, 'g-', label='Lattice temp. (thermostat)')
ax2.set_yscale("log")
ax2.set_ylabel("T (K)")
ax2.legend(loc=3)
plt.xlabel('Time (in ps)')
plt.legend()
plt.show()
fig.savefig(os.path.join(os.getcwd(), "nve_spin_lattice.pdf"), bbox_inches="tight")
plt.close(fig)

23
examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh Executable file
View File

@ -0,0 +1,23 @@
#!/bin/bash
# clean old res
rm res_*.dat
# compute NVT Spin -> Lattice
./../../../../src/lmp_serial -in in.spin.nvt_spin
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
in="$(echo "$in+1" | bc -l)"
en="$(echo "$en-$in" | bc -l)"
tail -n +$in log.lammps | head -n $en > res_nvt_spin.dat
# compute NVT Lattice -> Spin
./../../../../src/lmp_serial -in in.spin.nvt_lattice
in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
in="$(echo "$in+1" | bc -l)"
en="$(echo "$en-$in" | bc -l)"
tail -n +$in log.lammps | head -n $en > res_nvt_lattice.dat
# plot results
python3 plot_nvt.py res_nvt_spin.dat res_nvt_lattice.dat

12
src/KOKKOS/min_cg_kokkos.cpp
View File

@ -19,6 +19,7 @@
#include "timer.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
#include "error.h"
#include "fix_minimize_kokkos.h"
using namespace LAMMPS_NS;
@ -42,7 +43,7 @@ MinCGKokkos::MinCGKokkos(LAMMPS *lmp) : MinLineSearchKokkos(lmp)
int MinCGKokkos::iterate(int maxiter)
{
int fail,ntimestep;
double beta,gg,dot[2],dotall[2];
double beta,gg,dot[2],dotall[2],fdotf;
fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
@ -111,7 +112,14 @@ int MinCGKokkos::iterate(int maxiter)
dot[1] = sdot.d1;
MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);
if (dotall[0] < update->ftol*update->ftol) return FTOL;
fdotf = 0.0;
if (update->ftol > 0.0) {
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm
else if (normstyle == TWO) fdotf = dotall[0]; // same as fnorm_sqr(), Euclidean force 2-norm
else error->all(FLERR,"Illegal min_modify command");
if (fdotf < update->ftol*update->ftol) return FTOL;
}
// update new search direction h from new f = -Grad(x) and old g
// this is Polak-Ribieri formulation

31
src/KOKKOS/min_kokkos.cpp
View File

@ -236,7 +236,7 @@ void MinKokkos::setup(int flag)
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
fnorminf_init = sqrt(fnorm_inf());
}
/* ----------------------------------------------------------------------
@ -345,7 +345,7 @@ void MinKokkos::setup_minimal(int flag)
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
fnorminf_init = sqrt(fnorm_inf());
}
/* ----------------------------------------------------------------------
@ -620,7 +620,7 @@ double MinKokkos::fnorm_inf()
auto l_fvec = fvec;
Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_inf) {
local_norm_inf = MAX(fabs(l_fvec[i]),local_norm_inf);
local_norm_inf = MAX(l_fvec[i]*l_fvec[i],local_norm_inf);
},Kokkos::Max<double>(local_norm_inf));
}
@ -629,3 +629,28 @@ double MinKokkos::fnorm_inf()
return norm_inf;
}
/* ----------------------------------------------------------------------
compute and return ||force||_max (inf norm per-vector)
------------------------------------------------------------------------- */
double MinKokkos::fnorm_max()
{
double local_norm_max = 0.0;
{
// local variables for lambda capture
auto l_fvec = fvec;
Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_max) {
double fdotf = l_fvec[i]*l_fvec[i]+l_fvec[i+1]*l_fvec[i+1]+l_fvec[i+2]*l_fvec[i+2];
local_norm_max = MAX(fdotf,local_norm_max);
},Kokkos::Max<double>(local_norm_max));
}
double norm_max = 0.0;
MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world);
return norm_max;
}

1
src/KOKKOS/min_kokkos.h
View File

@ -29,6 +29,7 @@ class MinKokkos : public Min {
void run(int);
double fnorm_sqr();
double fnorm_inf();
double fnorm_max();
virtual void init_style() {}
virtual void setup_style() = 0;

95
src/SPIN/compute_spin.cpp
View File

@ -24,11 +24,15 @@
#include "compute_spin.h"
#include <mpi.h>
#include <cmath>
#include <cstring>
#include "atom.h"
#include "error.h"
#include "fix_precession_spin.h"
#include "force.h"
#include "math_const.h"
#include "memory.h"
#include "modify.h"
#include "pair_spin.h"
#include "update.h"
using namespace LAMMPS_NS;
@ -37,7 +41,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
Compute(lmp, narg, arg), pair(NULL), spin_pairs(NULL)
{
if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command");
@ -45,6 +49,12 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
size_vector = 6;
extvector = 0;
// initialize the magnetic interaction flags
pair_spin_flag = 0;
long_spin_flag = 0;
precession_spin_flag = 0;
init();
allocate();
@ -56,6 +66,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
ComputeSpin::~ComputeSpin()
{
memory->destroy(vector);
delete [] spin_pairs;
}
/* ---------------------------------------------------------------------- */
@ -64,6 +75,70 @@ void ComputeSpin::init()
{
hbar = force->hplanck/MY_2PI;
kb = force->boltz;
npairs = npairspin = 0;
precession_spin_flag = 0;
// set ptrs on Pair/Spin styles
// loop 1: obtain # of Pairs, and # of Pair/Spin styles
if (force->pair_match("spin",0,0)) { // only one Pair/Spin style
pair = force->pair_match("spin",0,0);
npairs = pair->instance_total;
npairspin = 1;
} else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style
pair = force->pair_match("spin",0,1);
npairs = pair->instance_total;
for (int i = 0; i<npairs; i++) {
if (force->pair_match("spin",0,i)) {
npairspin ++;
}
}
}
// init length of vector of ptrs to Pair/Spin styles
if (npairspin > 0) {
spin_pairs = new PairSpin*[npairspin];
}
// loop 2: fill vector with ptrs to Pair/Spin styles
int count = 0;
if (npairspin == 1) {
count = 1;
spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0);
} else if (npairspin > 1) {
for (int i = 0; i<npairs; i++) {
if (force->pair_match("spin",0,i)) {
spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i);
count++;
}
}
}
if (count != npairspin)
error->all(FLERR,"Incorrect number of spin pairs");
// set pair/spin and long/spin flags
if (npairspin >= 1) pair_spin_flag = 1;
for (int i = 0; i<npairs; i++) {
if (force->pair_match("spin/long",0,i)) {
long_spin_flag = 1;
}
}
// ptrs FixPrecessionSpin classes
int iforce;
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"precession/spin")) {
precession_spin_flag = 1;
lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce];
}
}
}
/* ---------------------------------------------------------------------- */
@ -104,7 +179,21 @@ void ComputeSpin::compute_vector()
mag[0] += sp[i][0];
mag[1] += sp[i][1];
mag[2] += sp[i][2];
magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
// update magnetic precession energies
if (precession_spin_flag) {
magenergy += lockprecessionspin->emag[i];
}
// update magnetic pair interactions
if (pair_spin_flag) {
for (int k = 0; k < npairspin; k++) {
magenergy += spin_pairs[k]->emag[i];
}
}
tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1];
ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2];
tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0];
@ -134,7 +223,7 @@ void ComputeSpin::compute_vector()
vector[1] = magtot[1];
vector[2] = magtot[2];
vector[3] = magtot[3];
vector[4] = magenergytot*hbar;
vector[4] = magenergytot;
vector[5] = spintemperature;
}

14
src/SPIN/compute_spin.h
View File

@ -32,8 +32,22 @@ class ComputeSpin : public Compute {
void compute_vector();
private:
int pair_spin_flag; // magnetic pair flags
int long_spin_flag; // magnetic long-range flag
int precession_spin_flag; // magnetic precession flags
double kb,hbar;
// pointers to magnetic fixes
class FixPrecessionSpin *lockprecessionspin;
// pointers to magnetic pair styles
int npairs, npairspin; // # of pairs, and # of spin pairs
class Pair *pair;
class PairSpin **spin_pairs; // vector of spin pairs
void allocate();
};

41
src/SPIN/fix_precession_spin.cpp
View File

@ -30,6 +30,7 @@
#include "force.h"
#include "input.h"
#include "math_const.h"
#include "memory.h"
#include "modify.h"
#include "respa.h"
#include "update.h"
@ -43,7 +44,7 @@ enum{CONSTANT,EQUAL};
/* ---------------------------------------------------------------------- */
FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), emag(NULL)
{
if (narg < 7) error->all(FLERR,"Illegal precession/spin command");
@ -154,6 +155,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm
FixPrecessionSpin::~FixPrecessionSpin()
{
delete [] magstr;
memory->destroy(emag);
}
/* ---------------------------------------------------------------------- */
@ -197,6 +199,15 @@ void FixPrecessionSpin::init()
error->all(FLERR,"Illegal precession/spin command");
}
// check that fix precession/spin is only declared once
int iprec = 0;
for (int iforce = 0; iforce < modify->nfix; iforce++)
if (strstr(modify->fix[iforce]->style,"precession/spin")) iprec++;
if (iprec > 1)
error->all(FLERR,"precession/spin command can only be declared once");
varflag = CONSTANT;
if (magfieldstyle != CONSTANT) varflag = EQUAL;
@ -204,6 +215,10 @@ void FixPrecessionSpin::init()
if (varflag == CONSTANT) set_magneticprecession();
// init. size of energy stacking lists
nlocal_max = atom->nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
/* ---------------------------------------------------------------------- */
@ -243,21 +258,30 @@ void FixPrecessionSpin::post_force(int /* vflag */)
double **fm = atom->fm;
double **sp = atom->sp;
const int nlocal = atom->nlocal;
double spi[3], fmi[3], epreci;
double spi[4], fmi[3], epreci;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
eflag = 0;
eprec = 0.0;
for (int i = 0; i < nlocal; i++) {
emag[i] = 0.0;
if (mask[i] & groupbit) {
epreci = 0.0;
spi[0] = sp[i][0];
spi[1] = sp[i][1];
spi[2] = sp[i][2];
spi[3] = sp[i][3];
fmi[0] = fmi[1] = fmi[2] = 0.0;
if (zeeman_flag) { // compute Zeeman interaction
compute_zeeman(i,fmi);
epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
epreci -= compute_zeeman_energy(spi);
}
if (aniso_flag) { // compute magnetic anisotropy
@ -270,6 +294,7 @@ void FixPrecessionSpin::post_force(int /* vflag */)
epreci -= compute_cubic_energy(spi);
}
emag[i] += epreci;
eprec += epreci;
fm[i][0] += fmi[0];
fm[i][1] += fmi[1];
@ -302,6 +327,16 @@ void FixPrecessionSpin::compute_zeeman(int i, double fmi[3])
/* ---------------------------------------------------------------------- */
double FixPrecessionSpin::compute_zeeman_energy(double spi[4])
{
double energy = 0.0;
double scalar = nhx*spi[0]+nhy*spi[1]+nhz*spi[2];
energy = hbar*H_field*spi[3]*scalar;
return energy;
}
/* ---------------------------------------------------------------------- */
void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3])
{
double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2];

9
src/SPIN/fix_precession_spin.h
View File

@ -41,7 +41,11 @@ class FixPrecessionSpin : public Fix {
int zeeman_flag, aniso_flag, cubic_flag;
void compute_single_precession(int, double *, double *);
// zeeman calculations
void compute_zeeman(int, double *);
double compute_zeeman_energy(double *);
// uniaxial aniso calculations
@ -53,6 +57,11 @@ class FixPrecessionSpin : public Fix {
void compute_cubic(double *, double *);
double compute_cubic_energy(double *);
// storing magnetic energies
int nlocal_max; // max nlocal (for list size)
double *emag; // energy list
protected:
int style; // style of the magnetic precession

12
src/SPIN/pair_spin.cpp
View File

@ -29,6 +29,7 @@
#include "fix.h"
#include "force.h"
#include "math_const.h"
#include "memory.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_request.h"
@ -41,7 +42,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp)
PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp), emag(NULL)
{
hbar = force->hplanck/MY_2PI;
single_enable = 0;
@ -86,6 +87,11 @@ void PairSpin::init_style()
if (!have_fix && (comm->me == 0))
error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin");
// check if newton pair is on
if ((force->newton_pair == 0) && (comm->me == 0))
error->all(FLERR,"Pair style spin requires newton pair on");
// need a full neighbor list
int irequest = neighbor->request(this,instance_me);
@ -98,4 +104,8 @@ void PairSpin::init_style()
if (ifix >=0)
lattice_flag = ((FixNVESpin *) modify->fix[ifix])->lattice_flag;
// init. size of energy stacking lists
nlocal_max = atom->nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}

5
src/SPIN/pair_spin.h
View File

@ -32,6 +32,11 @@ friend class FixNVESpin;
virtual void compute(int, int) {}
virtual void compute_single_pair(int, double *) {}
// storing magnetic energies
int nlocal_max; // max nlocal (for list size)
double *emag; // energy list
protected:
double hbar; // Planck constant (eV.ps.rad-1)
int lattice_flag; // flag for mech force computation

16
src/SPIN/pair_spin_dipole_cut.cpp
View File

@ -64,6 +64,7 @@ PairSpinDipoleCut::~PairSpinDipoleCut()
memory->destroy(setflag);
memory->destroy(cut_spin_long);
memory->destroy(cutsq);
memory->destroy(emag);
}
}
@ -185,6 +186,13 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
// computation of the exchange interaction
// loop over atoms and their neighbors
@ -199,6 +207,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
spi[1] = sp[i][1];
spi[2] = sp[i][2];
spi[3] = sp[i][3];
emag[i] = 0.0;
itype = type[i];
for (jj = 0; jj < jnum; jj++) {
@ -243,16 +252,11 @@ void PairSpinDipoleCut::compute(int eflag, int vflag)
fm[i][1] += fmi[1];
fm[i][2] += fmi[2];
if (newton_pair || j < nlocal) {
f[j][0] -= fi[0];
f[j][1] -= fi[1];
f[j][2] -= fi[2];
}
if (eflag) {
if (rsq <= local_cut2) {
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= 0.5*hbar;
emag[i] += evdwl;
}
} else evdwl = 0.0;

26
src/SPIN/pair_spin_dipole_long.cpp
View File

@ -69,6 +69,7 @@ PairSpinDipoleLong::~PairSpinDipoleLong()
memory->destroy(setflag);
memory->destroy(cut_spin_long);
memory->destroy(cutsq);
memory->destroy(emag);
}
}
@ -212,6 +213,13 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
pre1 = 2.0 * g_ewald / MY_PIS;
pre2 = 4.0 * pow(g_ewald,3.0) / MY_PIS;
pre3 = 8.0 * pow(g_ewald,5.0) / MY_PIS;
@ -221,16 +229,18 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
xi[0] = x[i][0];
xi[1] = x[i][1];
xi[2] = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
spi[0] = sp[i][0];
spi[1] = sp[i][1];
spi[2] = sp[i][2];
spi[3] = sp[i][3];
itype = type[i];
emag[i] = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -286,17 +296,11 @@ void PairSpinDipoleLong::compute(int eflag, int vflag)
fm[i][1] += fmi[1];
fm[i][2] += fmi[2];
if (newton_pair || j < nlocal) {
f[j][0] -= fi[0];
f[j][1] -= fi[1];
f[j][2] -= fi[2];
}
if (eflag) {
if (rsq <= local_cut2) {
evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] +
spi[2]*fmi[2];
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= 0.5*hbar;
emag[i] += evdwl;
}
} else evdwl = 0.0;

17
src/SPIN/pair_spin_dmi.cpp
View File

@ -53,6 +53,7 @@ PairSpinDmi::~PairSpinDmi()
memory->destroy(vmech_dmy);
memory->destroy(vmech_dmz);
memory->destroy(cutsq);
memory->destroy(emag);
}
}
@ -191,6 +192,13 @@ void PairSpinDmi::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
// dmi computation
// loop over all atoms
@ -206,7 +214,7 @@ void PairSpinDmi::compute(int eflag, int vflag)
spi[0] = sp[i][0];
spi[1] = sp[i][1];
spi[2] = sp[i][2];
emag[i] = 0.0;
// loop on neighbors
@ -251,15 +259,10 @@ void PairSpinDmi::compute(int eflag, int vflag)
fm[i][1] += fmi[1];
fm[i][2] += fmi[2];
if (newton_pair || j < nlocal) {
f[j][0] -= fi[0];
f[j][1] -= fi[1];
f[j][2] -= fi[2];
}
if (eflag) {
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= 0.5*hbar;
emag[i] += evdwl;
} else evdwl = 0.0;
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,

40
src/SPIN/pair_spin_exchange.cpp
View File

@ -50,6 +50,7 @@ PairSpinExchange::~PairSpinExchange()
memory->destroy(J2);
memory->destroy(J3);
memory->destroy(cutsq); // to be implemented
memory->destroy(emag);
}
}
@ -176,6 +177,13 @@ void PairSpinExchange::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
// computation of the exchange interaction
// loop over atoms and their neighbors
@ -191,6 +199,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
spi[0] = sp[i][0];
spi[1] = sp[i][1];
spi[2] = sp[i][2];
emag[i] = 0.0;
// loop on neighbors
@ -234,16 +243,10 @@ void PairSpinExchange::compute(int eflag, int vflag)
fm[i][1] += fmi[1];
fm[i][2] += fmi[2];
if (newton_pair || j < nlocal) {
f[j][0] -= fi[0];
f[j][1] -= fi[1];
f[j][2] -= fi[2];
}
if (eflag) {
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= 0.5*hbar;
// evdwl *= hbar;
emag[i] += evdwl;
} else evdwl = 0.0;
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@ -385,6 +388,29 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double ei
fi[2] -= Jex_mech*eij[2];
}
/* ----------------------------------------------------------------------
compute energy of spin pair i and j
------------------------------------------------------------------------- */
// double PairSpinExchange::compute_energy(int i, int j, double rsq, double spi[3], double spj[3])
// {
// int *type = atom->type;
// int itype, jtype;
// double Jex, ra;
// double energy = 0.0;
// itype = type[i];
// jtype = type[j];
//
// Jex = J1_mech[itype][jtype];
// ra = rsq/J3[itype][jtype]/J3[itype][jtype];
// Jex = 4.0*Jex*ra;
// Jex *= (1.0-J2[itype][jtype]*ra);
// Jex *= exp(-ra);
//
// energy = Jex*(spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]);
// return energy;
// }
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */

2
src/SPIN/pair_spin_exchange.h
View File

@ -39,6 +39,8 @@ class PairSpinExchange : public PairSpin {
void compute_exchange(int, int, double, double *, double *);
void compute_exchange_mech(int, int, double, double *, double *, double *, double *);
// double compute_energy(int , int , double , double *, double *);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);

16
src/SPIN/pair_spin_magelec.cpp
View File

@ -51,6 +51,7 @@ PairSpinMagelec::~PairSpinMagelec()
memory->destroy(v_mey);
memory->destroy(v_mez);
memory->destroy(cutsq); // to be deteled
memory->destroy(emag);
}
}
@ -185,6 +186,13 @@ void PairSpinMagelec::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
// magneto-electric computation
// loop over atoms and their neighbors
@ -200,6 +208,7 @@ void PairSpinMagelec::compute(int eflag, int vflag)
spi[0] = sp[i][0];
spi[1] = sp[i][1];
spi[2] = sp[i][2];
emag[i] = 0.0;
// loop on neighbors
@ -243,15 +252,10 @@ void PairSpinMagelec::compute(int eflag, int vflag)
fm[i][1] += fmi[1];
fm[i][2] += fmi[2];
if (newton_pair || j < nlocal) {
f[j][0] -= fi[0];
f[j][1] -= fi[1];
f[j][2] -= fi[2];
}
if (eflag) {
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= 0.5*hbar;
emag[i] += evdwl;
} else evdwl = 0.0;
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,

146
src/SPIN/pair_spin_neel.cpp
View File

@ -54,6 +54,7 @@ PairSpinNeel::~PairSpinNeel()
memory->destroy(q2);
memory->destroy(q3);
memory->destroy(cutsq); // to be deleted
memory->destroy(emag);
}
}
@ -190,6 +191,13 @@ void PairSpinNeel::compute(int eflag, int vflag)
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// checking size of emag
if (nlocal_max < nlocal) { // grow emag lists if necessary
nlocal_max = nlocal;
memory->grow(emag,nlocal_max,"pair/spin:emag");
}
// computation of the neel interaction
// loop over atoms and their neighbors
@ -205,6 +213,7 @@ void PairSpinNeel::compute(int eflag, int vflag)
spi[0] = sp[i][0];
spi[1] = sp[i][1];
spi[2] = sp[i][2];
emag[i] = 0.0;
// loop on neighbors
@ -252,15 +261,10 @@ void PairSpinNeel::compute(int eflag, int vflag)
fm[i][1] += fmi[1];
fm[i][2] += fmi[2];
if (newton_pair || j < nlocal) {
f[j][0] -= fi[0];
f[j][1] -= fi[1];
f[j][2] -= fi[2];
}
if (eflag) {
evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl = compute_neel_energy(i,j,rsq,eij,spi,spj);
evdwl *= 0.5*hbar;
emag[i] += evdwl;
} else evdwl = 0.0;
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@ -365,65 +369,69 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
/* ---------------------------------------------------------------------- */
void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3])
void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3])
{
int *type = atom->type;
int itype, jtype;
itype = type[i];
jtype = type[j];
double gij, q1ij, q2ij, ra;
double qr,gr,g1r,q1r,q2r,ra;
double pdx, pdy, pdz;
double pq1x, pq1y, pq1z;
double pq2x, pq2y, pq2z;
double eij_si,eij_sj,si_sj,eij_si_2,eij_sj_3,coeff1;
// compute Neel's functions
ra = rsq/g3[itype][jtype]/g3[itype][jtype];
gr = 4.0*g1[itype][jtype]*ra;
gr *= (1.0-g2[itype][jtype]*ra);
gr *= exp(-ra);
ra = rsq/q3[itype][jtype]/q3[itype][jtype];
qr = 4.0*q1[itype][jtype]*ra;
qr *= (1.0-q2[itype][jtype]*ra);
qr *= exp(-ra);
g1r = (gr + 12.0*qr/35.0);
q1r = 9.0*qr/5.0;
q2r = -2.0*qr/5.0;
// pseudo-dipolar component
ra = rsq/g3[itype][jtype]/g3[itype][jtype];
gij = 4.0*g1[itype][jtype]*ra;
gij *= (1.0-g2[itype][jtype]*ra);
gij *= exp(-ra);
eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2];
eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2];
si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2];
double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2];
double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
pdx = g1r*(eij_sj*eij[0] - spj[0]/3.0);
pdy = g1r*(eij_sj*eij[1] - spj[1]/3.0);
pdz = g1r*(eij_sj*eij[2] - spj[2]/3.0);
double gij_eij_sj = gij*scalar_eij_sj;
double gij_3 = gij/3.0;
pdx = gij_eij_sj*eij[0] - gij_3*spj[0];
pdy = gij_eij_sj*eij[1] - gij_3*spj[1];
pdz = gij_eij_sj*eij[2] - gij_3*spj[2];
// pseudo-quadrupolar components
// pseudo-quadrupolar component
eij_si_2 = eij_si*eij_si;
pq1x = -(eij_si_2 - si_sj/3.0)*spj[0]/3.0;
pq1y = -(eij_si_2 - si_sj/3.0)*spj[1]/3.0;
pq1z = -(eij_si_2 - si_sj/3.0)*spj[2]/3.0;
ra = rsq/q3[itype][jtype]/q3[itype][jtype];
q1ij = 4.0*q1[itype][jtype]*ra;
q1ij *= (1.0-q2[itype][jtype]*ra);
q1ij *= exp(-ra);
q2ij = (-2.0*q1ij/9.0);
coeff1 = (eij_sj*eij_sj-si_sj/3.0);
pq1x += coeff1*(2.0*eij_si*eij[0] - spj[0]/3.0);
pq1y += coeff1*(2.0*eij_si*eij[1] - spj[1]/3.0);
pq1z += coeff1*(2.0*eij_si*eij[2] - spj[2]/3.0);
double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si;
pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0;
pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0;
pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0;
pq1x *= q1r;
pq1y *= q1r;
pq1z *= q1r;
double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0);
pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0);
pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0);
pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0);
eij_sj_3 = eij_sj*eij_sj*eij_sj;
pq2x = 3.0*eij_si_2*eij_sj*eij[0] + eij_sj_3*eij[0];
pq2y = 3.0*eij_si_2*eij_sj*eij[1] + eij_sj_3*eij[1];
pq2z = 3.0*eij_si_2*eij_sj*eij[2] + eij_sj_3*eij[2];
pq1x *= q1ij;
pq1y *= q1ij;
pq1z *= q1ij;
double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj;
pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0];
pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1];
pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2];
pq2x *= q2ij;
pq2y *= q2ij;
pq2z *= q2ij;
pq2x *= q2r;
pq2y *= q2r;
pq2z *= q2r;
// adding three contributions
@ -563,6 +571,50 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do
fi[2] = pdz + pq1z + pq2z;
}
/* ---------------------------------------------------------------------- */
double PairSpinNeel::compute_neel_energy(int i, int j, double rsq, double eij[3], double spi[3], double spj[3])
{
int *type = atom->type;
int itype, jtype;
itype = type[i];
jtype = type[j];
double qr,gr,g1r,q1r,q2r,ra;
double epd,epq1,epq2;
double eij_si,eij_sj,si_sj;
double eij_si_2,eij_sj_2,eij_si_3,eij_sj_3;
// compute Neel's functions
ra = rsq/g3[itype][jtype]/g3[itype][jtype];
gr = 4.0*g1[itype][jtype]*ra;
gr *= (1.0-g2[itype][jtype]*ra);
gr *= exp(-ra);
ra = rsq/q3[itype][jtype]/q3[itype][jtype];
qr = 4.0*q1[itype][jtype]*ra;
qr *= (1.0-q2[itype][jtype]*ra);
qr *= exp(-ra);
g1r = (gr + 12.0*qr/35.0);
q1r = 9.0*qr/5.0;
q2r = -2.0*qr/5.0;
eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2];
eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2];
si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2];
epd = g1r*(eij_si*eij_sj-si_sj/3.0);
eij_si_2 = eij_si*eij_si;
eij_sj_2 = eij_sj*eij_sj;
epq1 = q1r*(eij_si_2-si_sj/3.0)*(eij_sj_2-si_sj/3.0);
eij_si_3 = eij_si*eij_si_2;
eij_sj_3 = eij_sj*eij_sj_2;
epq2 = q2r*(eij_si*eij_sj_3+eij_sj*eij_si_3);
return (epd+epq1+epq2);
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */

1
src/SPIN/pair_spin_neel.h
View File

@ -38,6 +38,7 @@ class PairSpinNeel : public PairSpin {
void compute_neel(int, int, double, double *, double *, double *, double *);
void compute_neel_mech(int, int, double, double *, double *, double *, double *);
double compute_neel_energy(int, int, double, double *, double *, double *);
void write_restart(FILE *);
void read_restart(FILE *);

12
src/min.cpp
View File

@ -341,7 +341,7 @@ void Min::setup(int flag)
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
fnorminf_init = sqrt(fnorm_inf());
}
/* ----------------------------------------------------------------------
@ -422,7 +422,7 @@ void Min::setup_minimal(int flag)
einitial = ecurrent;
fnorm2_init = sqrt(fnorm_sqr());
fnorminf_init = fnorm_inf();
fnorminf_init = sqrt(fnorm_inf());
}
/* ----------------------------------------------------------------------
@ -477,7 +477,7 @@ void Min::cleanup()
efinal = ecurrent;
fnorm2_final = sqrt(fnorm_sqr());
fnorminf_final = fnorm_inf();
fnorminf_final = sqrt(fnorm_inf());
// reset reneighboring criteria
@ -902,13 +902,13 @@ double Min::fnorm_inf()
double local_norm_inf = 0.0;
for (i = 0; i < nvec; i++)
local_norm_inf = MAX(fabs(fvec[i]),local_norm_inf);
local_norm_inf = MAX(fvec[i]*fvec[i],local_norm_inf);
if (nextra_atom) {
for (int m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++)
local_norm_inf = MAX(fabs(fatom[i]),local_norm_inf);
local_norm_inf = MAX(fatom[i]*fatom[i],local_norm_inf);
}
}
@ -917,7 +917,7 @@ double Min::fnorm_inf()
if (nextra_global)
for (i = 0; i < nextra_global; i++)
norm_inf = MAX(fabs(fextra[i]),norm_inf);
norm_inf = MAX(fextra[i]*fextra[i],norm_inf);
return norm_inf;
}