ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'lammps:develop' into fortran2_updates

Browse Source
This commit is contained in:
hammondkd
2022-12-22 20:31:05 -06:00
committed by GitHub
parent b4302ea899 07fe2fa29d
commit 885108e95b
295 changed files with 124743 additions and 5945 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/COUPLE/plugin/liblammpsplugin.c
View File

@ -199,7 +199,7 @@ int liblammpsplugin_release(liblammpsplugin_t *lmp)
if (lmp->handle == NULL) return 2;
#ifdef _WIN32
FreeLibrary((HINSTANCE) handle);
FreeLibrary((HINSTANCE) lmp->handle);
#else
dlclose(lmp->handle);
#endif

63
examples/PACKAGES/meam_spline/Si_1.meam.spline
View File

@ -1,63 +0,0 @@
DATE: 2012-02-01 CONTRIBUTOR: Alexander Stukowski, stukowski@mm.tu-darmstadt.de CITATION: Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter and Kress, Modell Simul Mater Sci Eng, 8, 825 (2000) COMMENT: Spline-based MEAM potential for Si. Reference: T. J. Lenosky, B. Sadigh, E. Alonso, V. V. Bulatov, T. D. de la Rubia, J. Kim, A. F. Voter, and J. D. Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000)
10
-4.266966781858503300e+01 0.000000000000000000e+00
1 0 1 0
1.500000000000000000e+00 6.929943430771341000e+00 1.653321602557917600e+02
1.833333333333333300e+00 -4.399503747408950400e-01 3.941543472528634600e+01
2.166666666666666500e+00 -1.701233725061446700e+00 6.871065423413908100e+00
2.500000000000000000e+00 -1.624732919215791800e+00 5.340648014033163800e+00
2.833333333333333000e+00 -9.969641728342462100e-01 1.534811309391571000e+00
3.166666666666667000e+00 -2.739141845072665100e-01 -6.334706186546093900e+00
3.500000000000000000e+00 -2.499156963774082700e-02 -1.798864729909626500e+00
3.833333333333333500e+00 -1.784331481529976400e-02 4.743496636420091500e-01
4.166666666666666100e+00 -9.612303290166881000e-03 -4.006506271304824400e-02
4.500000000000000000e+00 0.000000000000000000e+00 -2.394996574779807200e-01
11
-1.000000000000000000e+00 0.000000000000000000e+00
1 0 0 0
1.500000000000000000e+00 1.374674212682983900e-01 -3.227795813279568500e+00
1.700000000000000000e+00 -1.483141815327918000e-01 -6.411648793604404900e+00
1.899999999999999900e+00 -5.597204896096039700e-01 1.003068519633888300e+01
2.100000000000000100e+00 -7.310964379372824100e-01 2.293461970618954700e+00
2.299999999999999800e+00 -7.628287071954063000e-01 1.742018781618444500e+00
2.500000000000000000e+00 -7.291769685066557000e-01 5.460640949384478700e-01
2.700000000000000200e+00 -6.662022220044453400e-01 4.721760106467195500e-01
2.899999999999999900e+00 -5.732830582550895200e-01 2.056894449546524200e+00
3.100000000000000100e+00 -4.069014309729406300e-01 2.319615721086100800e+00
3.299999999999999800e+00 -1.666155295956388300e-01 -2.497162196179187900e-01
3.500000000000000000e+00 0.000000000000000000e+00 -1.237130660986393100e+01
8
7.351364478015182100e-01 6.165217237728655200e-01
1 1 1 1
-1.770934559908718700e+00 -1.074925682941420000e+00 -1.482768170233858500e-01
-3.881557649503457600e-01 -2.004503493658201000e-01 -1.492100354067345500e-01
9.946230300080272100e-01 4.142241371345077300e-01 -7.012475119623896900e-02
2.377401824966400000e+00 8.793892953828742500e-01 -3.944355024164965900e-02
3.760180619924772900e+00 1.266888024536562100e+00 -1.581431192239436000e-02
5.142959414883146800e+00 1.629979548834614900e+00 2.611224310900800400e-02
6.525738209841518900e+00 1.977379549636293600e+00 -1.378738550324104500e-01
7.908517004799891800e+00 2.396177220616657200e+00 7.494253977092666400e-01
10
-3.618936018538757300e+00 0.000000000000000000e+00
1 0 1 0
1.500000000000000000e+00 1.250311510312851300e+00 2.790400588857243500e+01
1.722222222222222300e+00 8.682060369372680600e-01 -4.522554291731776900e+00
1.944444444444444400e+00 6.084604017544847900e-01 5.052931618779816800e+00
2.166666666666666500e+00 4.875624808097850400e-01 1.180825096539679600e+00
2.388888888888888800e+00 4.416345603457190700e-01 -6.673769465415171400e-01
2.611111111111111200e+00 3.760976313325982700e-01 -8.938118490837722000e-01
2.833333333333333000e+00 2.714524157414608400e-01 -5.090324763524399800e-01
3.055555555555555400e+00 1.481440300150710900e-01 6.623665830603995300e-01
3.277777777777777700e+00 4.854596610856590900e-02 7.403702452268122700e-01
3.500000000000000000e+00 0.000000000000000000e+00 2.578982318481970500e+00
8
-1.395041572145673000e+01 1.134616739799360700e+00
1 1 1 1
-1.000000000000000900e+00 5.254163992149617700e+00 1.582685381253900500e+01
-7.428367052748285900e-01 2.359149452448745100e+00 3.117611233789983400e+01
-4.856734105496561800e-01 1.195946960915646100e+00 1.658962813584905800e+01
-2.285101158244838800e-01 1.229952028074150000e+00 1.108360928564026400e+01
2.865317890068852500e-02 2.035650777568434500e+00 9.088861456447702400e+00
2.858164736258610400e-01 3.424741418405580000e+00 5.489943377538379500e+00
5.429797683510331200e-01 4.948585892304984100e+00 -1.882291580187675700e+01
8.001430630762056400e-01 5.617988713941801200e+00 -7.718625571850646200e+00

1
examples/PACKAGES/meam_spline/Si_1.meam.spline Symbolic link
View File

@ -0,0 +1 @@
../../../potentials/Si_1.meam.spline

130
examples/PACKAGES/meam_spline/TiO.meam.spline
View File

@ -1,130 +0,0 @@
# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle
meam/spline 2 Ti O
spline3eq
13
-20 0
1.742692837 3.744277175966 99.4865081627958
2.05580176725 0.910839730906 10.8702523265355
2.3689106975 0.388045896634 -1.55322418749562
2.68201962775 -0.018840906533 2.43630041329215
2.995128558 -0.248098929639 2.67912713976835
3.30823748825 -0.264489550297 -0.125056384603077
3.6213464185 -0.227196189283 1.10662555360438
3.93445534875 -0.129293090176 -0.592053676745914
4.247564279 -0.059685366933 -0.470123414607672
4.56067320925 -0.031100025561 -0.0380739973059663
4.8737821395 -0.013847363202 -0.0711547960695406
5.18689106975 -0.003203412728 -0.081768292420175
5.5 0 -0.0571422964883619
spline3eq
5
0.155001355787331 0
1.9 0.533321679606674 0
2.8 0.456402081843862 -1.60311717015859
3.7 -0.324281383502201 1.19940299483249
4.6 -0.474029826906675 1.47909794595154
5.5 0 -2.49521499855605
spline3eq
13
0 0
1.742692837 0 0
2.05580176725 0 0
2.3689106975 0 0
2.68201962775 0 0
2.995128558 0 0
3.30823748825 0 0
3.6213464185 0 0
3.93445534875 0 0
4.247564279 0 0
4.56067320925 0 0
4.8737821395 0 0
5.18689106975 0 0
5.5 0 0
spline3eq
11
-1 0
2.055801767 1.7475279661 -525.869786904802
2.2912215903 -5.8677963945 252.796316927755
2.5266414136 -8.3376288737 71.7318388721015
2.7620612369 -5.8398712842 -1.93587742753693
2.9974810602 -3.1140648231 -39.2999192667503
3.2329008835 -1.7257245065 14.3424136002004
3.4683207068 -0.4428977017 -29.4925534559498
3.7037405301 -0.1466643003 -3.18010534572236
3.9391603534 -0.2095507945 3.33490838803603
4.1745801767 -0.1442384563 3.71918691359508
4.41 0 -9.66717019857564
spline3eq
5
-61.9827585211652 0
1.9 11.2293641315584 0
2.8 -27.9976343076148 122.648031332411
3.7 -8.32979773113248 -54.3340881766381
4.6 -1.00863195297399 3.23150064581724
5.5 0 -5.3514242228123
spline3eq
4
0.00776934946045395 0.105197706160344
-55.14233165 -0.29745568008 0.00152870603877451
-44.7409899033333 -0.15449458722 0.00038933722543571
-34.3396481566667 0.05098657168 0.00038124926922248
-23.93830641 0.57342694704 0.0156639264890892
spline3eq
5
-0.00676745157022662 -0.0159520381982146
-23.9928 0.297607384684645 0
-15.9241175 0.216691597077105 -0.0024248755353942
-7.855435 0.0637598673719069 0.00306245895013358
0.213247499999998 -0.00183450621970427 -0.00177588407633909
8.28193 -0.111277018874367 0
spline3eq
10
2.77327511656661 0
2.055801767 -0.1485215264 72.2010867146919
2.31737934844444 1.6845304918 -47.2744689053404
2.57895692988889 2.0113365977 -15.1859578405326
2.84053451133333 1.1444092747 3.33978204841873
3.10211209277778 0.2861606803 2.587867603808
3.36368967422222 -0.3459281126 6.14070694084556
3.62526725566667 -0.6257480601 3.7397696717154
3.88684483711111 -0.6119510826 4.64749084871402
4.14842241855556 -0.3112059651 2.83275746415936
4.41 0 -15.0612086827734
spline3eq
5
12.3315547862781 0
1.9 2.62105440156724 0
2.8 10.2850803058354 -25.439802988016
3.7 3.23933763743897 -7.20203673434025
4.6 -5.79049355858613 39.5509978688682
5.5 0 -41.221771373642
spline3eq
8
8.33642274810572 -60.4024574736564
-1 0.07651409193 -110.652321293778
-0.724509054371429 0.14155824541 44.8853405500508
-0.449018108742857 0.75788697341 -25.3065115342002
-0.173527163114286 0.63011570378 -2.48510144915082
0.101963782514286 0.09049597305 2.68769386908235
0.377454728142857 -0.35741586657 -1.01558570129633
0.652945673771428 -0.65293217647 13.4224786001212
0.9284366194 -6.00912190653 -452.752542694929
spline3eq
5
0.137191606537625 -1.55094230968985
-1 0.0513843442016519 0
-0.5 0.0179024412245673 -2.44986494990154
0 -0.260650876879273 3.91774583656401
0.5 -0.190163791764901 -4.84414871911743
1 -0.763795416646599 0
spline3eq
8
0 0
-1 0 0
-0.724509054371429 0 0
-0.449018108742857 0 0
-0.173527163114286 0 0
0.101963782514286 0 0
0.377454728142857 0 0
0.652945673771428 0 0
0.9284366194 0 0

1
examples/PACKAGES/meam_spline/TiO.meam.spline Symbolic link
View File

@ -0,0 +1 @@
../../../potentials/TiO.meam.spline

14
examples/PACKAGES/meam_spline/in.meam-spline.Si
View File

@ -1,13 +1,13 @@
# Si fcc phase
units metal
boundary p p p
units metal
boundary p p p
atom_style atomic
lattice fcc 3.98
region box block 0 5 0 5 0 5
create_box 1 box
create_atoms 1 box
atom_style atomic
lattice fcc 3.98
region box block 0 5 0 5 0 5
create_box 1 box
create_atoms 1 box
pair_style meam/spline
pair_coeff * * Si_1.meam.spline Si

50
examples/PACKAGES/meam_spline/in.meam-spline.TiO2
View File

@ -1,4 +1,4 @@
#
#
variable T_depart equal 300
@ -17,13 +17,13 @@ variable by equal ${a}*${ny}
variable bz equal ${c}*${nz}
# =======================================================================
units metal
atom_style atomic
units metal
atom_style atomic
dimension 3
boundary p p p
lattice sc 1.0
lattice sc 1.0
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
create_box 2 box_vide
@ -31,15 +31,15 @@ create_box 2 box_vide
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 &
lattice custom ${a} origin 0.0 0.0 0.0 &
orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.0 0.0 ${ca} &
basis 0.0 0.0 0.0 &
basis 0.5 0.5 0.5
basis 0.5 0.5 0.5
create_atoms 2 region box_vide
create_atoms 2 region box_vide
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 &
@ -49,42 +49,42 @@ lattice custom ${a} origin 0.0 0.0 0.0 &
a3 0.0 0.0 ${ca} &
basis 0.30478 0.30478 0.0 &
basis 0.69522 0.69522 0.0 &
basis 0.19522 0.80478 0.5 &
basis 0.80478 0.19522 0.5
basis 0.19522 0.80478 0.5 &
basis 0.80478 0.19522 0.5
create_atoms 1 region box_vide
create_atoms 1 region box_vide
mass 1 16.00
group Oxy type 1
mass 2 47.867
group Ti type 2
mass 2 47.867
group Ti type 2
velocity all create ${T_depart} 277387
velocity all create ${T_depart} 277387
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
timestep ${dt}
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 100
fix 3 all nve
run 100
unfix 3
unfix 3
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
unfix 1
unfix 1
reset_timestep 0
thermo 50
fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0

91
examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.1 Normal file
View File

@ -0,0 +1,91 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 3.98
Lattice spacing in x,y,z = 3.98 3.98 3.98
region box block 0 5 0 5 0 5
create_box 1 box
Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9)
create_atoms CPU = 0.000 seconds
pair_style meam/spline
pair_coeff * * Si_1.meam.spline Si
Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01
mass * 28.085
velocity all create 500.0 44226611
fix 1 all nvt temp 500.0 500.0 1.0
thermo 50
run 500
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.902 | 3.902 | 3.902 Mbytes
Step Temp E_pair E_mol TotEng Press
0 500 -1847.729 0 -1815.4786 1813162.7
50 1934.0932 -1940.8016 0 -1816.051 -48657.676
100 2570.1286 -1984.8725 0 -1819.0971 8002.4248
150 2566.7917 -1990.2724 0 -1824.7123 16819.447
200 2555.1319 -1995.2233 0 -1830.4152 5891.5313
250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172
300 2381.4836 -1994.2492 0 -1840.6415 16508.04
350 2330.8663 -1996.6588 0 -1846.3161 24194.447
400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709
450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019
500 2211.4385 -2006.9846 0 -1864.345 4152.4867
Loop time of 3.06076 on 1 procs for 500 steps with 500 atoms
Performance: 14.114 ns/day, 1.700 hours/ns, 163.358 timesteps/s, 81.679 katom-step/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 | 3.03 | 3.03 | 3.03 | 0.0 | 99.00
Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.68
Comm | 0.0045293 | 0.0045293 | 0.0045293 | 0.0 | 0.15
Output | 0.00020334 | 0.00020334 | 0.00020334 | 0.0 | 0.01
Modify | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.13
Other | | 0.001352 | | | 0.04
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1767 ave 1767 max 1767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 18059 ave 18059 max 18059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 36118 ave 36118 max 36118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 36118
Ave neighs/atom = 72.236
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:03

91
examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.Si.g++.4 Normal file
View File

@ -0,0 +1,91 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 3.98
Lattice spacing in x,y,z = 3.98 3.98 3.98
region box block 0 5 0 5 0 5
create_box 1 box
Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9)
create_atoms CPU = 0.000 seconds
pair_style meam/spline
pair_coeff * * Si_1.meam.spline Si
Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01
mass * 28.085
velocity all create 500.0 44226611
fix 1 all nvt temp 500.0 500.0 1.0
thermo 50
run 500
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.866 | 3.866 | 3.866 Mbytes
Step Temp E_pair E_mol TotEng Press
0 500 -1847.729 0 -1815.4786 1813162.7
50 1923.4262 -1940.0936 0 -1816.0311 -38700.835
100 2535.2542 -1982.6249 0 -1819.0989 10216.821
150 2592.8247 -1992.1569 0 -1824.9176 4839.3385
200 2484.7391 -1990.8452 0 -1830.5775 14040.141
250 2597.4401 -2003.1619 0 -1835.625 1261.5199
300 2513.0793 -2002.942 0 -1840.8463 6690.9815
350 2390.933 -2001.0761 0 -1846.859 -4880.1146
400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391
450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151
500 2303.0918 -2014.0693 0 -1865.518 -9995.1789
Loop time of 0.845261 on 4 procs for 500 steps with 500 atoms
Performance: 51.108 ns/day, 0.470 hours/ns, 591.533 timesteps/s, 295.767 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.82311 | 0.82403 | 0.82556 | 0.1 | 97.49
Neigh | 0.0054304 | 0.0055826 | 0.0058949 | 0.2 | 0.66
Comm | 0.0095108 | 0.011321 | 0.012448 | 1.0 | 1.34
Output | 0.00019703 | 0.0002108 | 0.00024574 | 0.0 | 0.02
Modify | 0.0026442 | 0.002759 | 0.0028243 | 0.1 | 0.33
Other | | 0.001353 | | | 0.16
Nlocal: 125 ave 131 max 118 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 979.25 ave 986 max 975 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Neighs: 4541.75 ave 4712 max 4362 min
Histogram: 1 1 0 0 0 0 0 0 0 2
FullNghs: 9083.5 ave 9485 max 8601 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 36334
Ave neighs/atom = 72.668
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:00

253
examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.1 Normal file
View File

@ -0,0 +1,253 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#
variable T_depart equal 300
variable dt equal 0.0002
variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937
variable nx equal 6
variable ny equal 6
variable nz equal 11
variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================
units metal
atom_style atomic
dimension 3
boundary p p p
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box 2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
#lattice sc 1.0
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 2 region box_vide
Created 792 atoms
using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
create_atoms CPU = 0.000 seconds
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 1 region box_vide
Created 1584 atoms
using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
create_atoms CPU = 0.000 seconds
mass 1 16.00
group Oxy type 1
1584 atoms in group Oxy
mass 2 47.867
group Ti type 2
792 atoms in group Ti
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
timestep ${dt}
timestep 0.0002
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 100
Neighbor list info ...
update: every = 2 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 10 10 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15
10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15
20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15
30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15
40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15
50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15
60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15
70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15
80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15
90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15
100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15
Loop time of 25.3398 on 1 procs for 100 steps with 2376 atoms
Performance: 0.068 ns/day, 351.941 hours/ns, 3.946 timesteps/s, 9.377 katom-step/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 | 25.324 | 25.324 | 25.324 | 0.0 | 99.94
Neigh | 0.0079644 | 0.0079644 | 0.0079644 | 0.0 | 0.03
Comm | 0.0030695 | 0.0030695 | 0.0030695 | 0.0 | 0.01
Output | 0.00032829 | 0.00032829 | 0.00032829 | 0.0 | 0.00
Modify | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.01
Other | | 0.00137 | | | 0.01
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4479 ave 4479 max 4479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 106396 ave 106396 max 106396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 212792 ave 212792 max 212792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212792
Ave neighs/atom = 89.558923
Neighbor list builds = 1
Dangerous builds = 0
unfix 3
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15
101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789
Loop time of 0.515558 on 1 procs for 1 steps with 2376 atoms
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-14511.4866189158 -14511.4866189158 -14517.4235162115
Force two-norm initial, final = 5602.2481 5486.9746
Force max component initial, final = 5232.0514 5109.4284
Final line search alpha, max atom move = 1.9112962e-07 0.00097656312
Iterations, force evaluations = 1 1
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.51518 | 0.51518 | 0.51518 | 0.0 | 99.93
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.888e-05 | 6.888e-05 | 6.888e-05 | 0.0 | 0.01
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0003093 | | | 0.06
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4449 ave 4449 max 4449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105639 ave 105639 max 105639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 211278 ave 211278 max 211278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 211278
Ave neighs/atom = 88.921717
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
reset_timestep 0
thermo 50
fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run 500
Per MPI rank memory allocation (min/avg/max) = 5.19 | 5.19 | 5.19 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789
50 1155.2878 30637.502 -14678.803 354.6651 -14324.138 27.608715 27.609165 32.375366 24678.238
100 790.04907 99856.609 -14678.837 242.53941 -14436.297 27.777983 27.777976 32.017141 24704.942
150 938.88715 -21502.296 -14803.769 288.23164 -14515.537 27.996567 27.995118 31.67022 24822.079
200 420.1181 -791.77075 -14671.671 128.97325 -14542.698 28.126851 28.125845 31.431177 24864.936
250 352.17802 -3234.483 -14664.99 108.11613 -14556.874 28.222575 28.223558 31.238791 24882.993
300 622.92198 3667.4381 -14758.193 191.23259 -14566.96 28.301663 28.304917 31.072279 24891.264
350 888.27299 26277.515 -14852.568 272.69345 -14579.875 28.370265 28.375054 30.937123 24904.626
400 735.44199 63107.92 -14823.872 225.77543 -14598.097 28.44692 28.452281 30.838022 24959.67
450 804.82182 6213.5499 -14861.115 247.07454 -14614.04 28.543993 28.548769 30.775738 25079.021
500 628.1908 -33923.393 -14814.724 192.85008 -14621.874 28.612082 28.615255 30.740711 25168.712
Loop time of 112.349 on 1 procs for 500 steps with 2376 atoms
Performance: 0.077 ns/day, 312.081 hours/ns, 4.450 timesteps/s, 10.574 katom-step/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 | 112.15 | 112.15 | 112.15 | 0.0 | 99.82
Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.12
Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.01
Output | 0.00029334 | 0.00029334 | 0.00029334 | 0.0 | 0.00
Modify | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.05
Other | | 0.005153 | | | 0.00
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4358 ave 4358 max 4358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 102634 ave 102634 max 102634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 205268 ave 205268 max 205268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 205268
Ave neighs/atom = 86.392256
Neighbor list builds = 16
Dangerous builds = 0
Total wall time: 0:02:19

253
examples/PACKAGES/meam_spline/log.17Dec2022.meam-spline.TiO2.g++.4 Normal file
View File

@ -0,0 +1,253 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
#
variable T_depart equal 300
variable dt equal 0.0002
variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937
variable nx equal 6
variable ny equal 6
variable nz equal 11
variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================
units metal
atom_style atomic
dimension 3
boundary p p p
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box 2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
#lattice sc 1.0
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 2 region box_vide
Created 792 atoms
using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
create_atoms CPU = 0.000 seconds
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 1 region box_vide
Created 1584 atoms
using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
create_atoms CPU = 0.000 seconds
mass 1 16.00
group Oxy type 1
1584 atoms in group Oxy
mass 2 47.867
group Ti type 2
792 atoms in group Ti
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
timestep ${dt}
timestep 0.0002
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 100
Neighbor list info ...
update: every = 2 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 10 10 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.934 | 3.934 | 3.934 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15
10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15
20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15
30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15
40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15
50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15
60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15
70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15
80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15
90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15
100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15
Loop time of 6.2168 on 4 procs for 100 steps with 2376 atoms
Performance: 0.278 ns/day, 86.344 hours/ns, 16.085 timesteps/s, 38.219 katom-step/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 | 6.1958 | 6.2012 | 6.2089 | 0.2 | 99.75
Neigh | 0.0021079 | 0.0021422 | 0.0021639 | 0.0 | 0.03
Comm | 0.0038617 | 0.011586 | 0.017042 | 4.9 | 0.19
Output | 0.00027671 | 0.00029064 | 0.00032183 | 0.0 | 0.00
Modify | 0.00078288 | 0.0008221 | 0.00085066 | 0.0 | 0.01
Other | | 0.0007406 | | | 0.01
Nlocal: 594 ave 599 max 589 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 2290.25 ave 2296 max 2282 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs: 26671.5 ave 26934 max 26495 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 53343 ave 53828 max 52922 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 213372
Ave neighs/atom = 89.80303
Neighbor list builds = 1
Dangerous builds = 0
unfix 3
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15
101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729
Loop time of 0.129231 on 4 procs for 1 steps with 2376 atoms
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-14509.4635100091 -14509.4635100091 -14515.3978891321
Force two-norm initial, final = 5602.6938 5487.7658
Force max component initial, final = 5235.2654 5113.0611
Final line search alpha, max atom move = 1.9101228e-07 0.00097665746
Iterations, force evaluations = 1 1
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12891 | 0.12896 | 0.129 | 0.0 | 99.79
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 5.5406e-05 | 9.5992e-05 | 0.00015051 | 0.0 | 0.07
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0001737 | | | 0.13
Nlocal: 594 ave 601 max 586 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 2263.25 ave 2271 max 2251 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 26425.8 ave 26807 max 26121 min
Histogram: 1 0 0 1 1 0 0 0 0 1
FullNghs: 52851.5 ave 53580 max 52175 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 211406
Ave neighs/atom = 88.975589
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
reset_timestep 0
thermo 50
fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run 500
Per MPI rank memory allocation (min/avg/max) = 3.95 | 3.95 | 3.95 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729
50 1157.3495 29319.762 -14679.318 355.29803 -14324.02 27.609057 27.60935 32.375563 24678.86
100 777.56728 101869.39 -14674.833 238.70759 -14436.125 27.778509 27.77736 32.017401 24705.064
150 945.51255 -18319.494 -14806.675 290.26559 -14516.409 27.998296 27.995331 31.670366 24823.916
200 427.47153 -4045.9984 -14674.872 131.2307 -14543.641 28.130223 28.127085 31.431723 24869.445
250 362.817 -7274.2701 -14669.054 111.38222 -14557.672 28.225123 28.222595 31.238594 24884.233
300 626.29209 7236.0808 -14760.119 192.26719 -14567.852 28.302278 28.299838 31.070157 24885.639
350 859.86407 30087.808 -14845.065 263.97212 -14581.093 28.372301 28.369278 30.934494 24899.226
400 755.2581 54745.968 -14830.701 231.85883 -14598.842 28.450314 28.448368 30.836162 24957.71
450 802.52878 5682.9998 -14860.196 246.37059 -14613.826 28.542362 28.541716 30.773281 25069.392
500 631.84048 -31484.881 -14816.098 193.97051 -14622.127 28.605943 28.605973 30.737856 25152.813
Loop time of 27.3207 on 4 procs for 500 steps with 2376 atoms
Performance: 0.316 ns/day, 75.891 hours/ns, 18.301 timesteps/s, 43.484 katom-step/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 | 27.21 | 27.221 | 27.237 | 0.2 | 99.64
Neigh | 0.036501 | 0.036849 | 0.037083 | 0.1 | 0.13
Comm | 0.02089 | 0.036492 | 0.047866 | 5.1 | 0.13
Output | 0.00023096 | 0.00024391 | 0.00027788 | 0.0 | 0.00
Modify | 0.022565 | 0.022706 | 0.022764 | 0.1 | 0.08
Other | | 0.003102 | | | 0.01
Nlocal: 594 ave 606 max 582 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost: 2226 ave 2238 max 2214 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs: 25652.8 ave 26129 max 25153 min
Histogram: 1 0 0 0 1 1 0 0 0 1
FullNghs: 51305.5 ave 52398 max 50251 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 205222
Ave neighs/atom = 86.372896
Neighbor list builds = 16
Dangerous builds = 0
Total wall time: 0:00:33

88
examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.1
View File

@ -1,88 +0,0 @@
LAMMPS (13 Apr 2017)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 3.98
Lattice spacing in x,y,z = 3.98 3.98 3.98
region box block 0 5 0 5 0 5
create_box 1 box
Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
pair_style meam/spline
pair_coeff * * Si_1.meam.spline Si
Reading potential file Si_1.meam.spline with DATE: 2012-02-01
mass * 28.085
velocity all create 500.0 44226611
fix 1 all nvt temp 500.0 500.0 1.0
thermo 50
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.892 | 3.892 | 3.892 Mbytes
Step Temp E_pair E_mol TotEng Press
0 500 -1847.729 0 -1815.4786 1813162.7
50 1934.0932 -1940.8016 0 -1816.051 -48657.676
100 2570.1286 -1984.8725 0 -1819.0971 8002.4248
150 2566.7917 -1990.2724 0 -1824.7123 16819.447
200 2555.1319 -1995.2233 0 -1830.4152 5891.5313
250 2487.2881 -1995.8302 0 -1835.3981 -4339.7172
300 2381.4836 -1994.2492 0 -1840.6415 16508.04
350 2330.8663 -1996.6588 0 -1846.3161 24194.447
400 2212.6035 -1994.9278 0 -1852.2131 -9856.3709
450 2257.7531 -2003.8187 0 -1858.1918 -8029.6019
500 2211.4385 -2006.9846 0 -1864.345 4152.4867
Loop time of 5.13837 on 1 procs for 500 steps with 500 atoms
Performance: 8.407 ns/day, 2.855 hours/ns, 97.307 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0952 | 5.0952 | 5.0952 | 0.0 | 99.16
Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.51
Comm | 0.0063307 | 0.0063307 | 0.0063307 | 0.0 | 0.12
Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00
Modify | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.16
Other | | 0.00187 | | | 0.04
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1767 ave 1767 max 1767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 18059 ave 18059 max 18059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 36118 ave 36118 max 36118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 36118
Ave neighs/atom = 72.236
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:05

88
examples/PACKAGES/meam_spline/log.4May2017.meam-spline.Si.g++.4
View File

@ -1,88 +0,0 @@
LAMMPS (13 Apr 2017)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 3.98
Lattice spacing in x,y,z = 3.98 3.98 3.98
region box block 0 5 0 5 0 5
create_box 1 box
Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
pair_style meam/spline
pair_coeff * * Si_1.meam.spline Si
Reading potential file Si_1.meam.spline with DATE: 2012-02-01
mass * 28.085
velocity all create 500.0 44226611
fix 1 all nvt temp 500.0 500.0 1.0
thermo 50
run 500
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 7 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.861 | 3.861 | 3.861 Mbytes
Step Temp E_pair E_mol TotEng Press
0 500 -1847.729 0 -1815.4786 1813162.7
50 1923.4262 -1940.0936 0 -1816.0311 -38700.835
100 2535.2542 -1982.6249 0 -1819.0989 10216.821
150 2592.8247 -1992.1569 0 -1824.9176 4839.3385
200 2484.7391 -1990.8452 0 -1830.5775 14040.141
250 2597.4401 -2003.1619 0 -1835.625 1261.5199
300 2513.0793 -2002.942 0 -1840.8463 6690.9815
350 2390.933 -2001.0761 0 -1846.859 -4880.1146
400 2269.0782 -1999.3441 0 -1852.9867 -4921.4391
450 2287.5096 -2006.8236 0 -1859.2774 -7313.6151
500 2303.0918 -2014.0693 0 -1865.518 -9995.1789
Loop time of 1.46588 on 4 procs for 500 steps with 500 atoms
Performance: 29.470 ns/day, 0.814 hours/ns, 341.093 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 | 1.4273 | 1.4292 | 1.432 | 0.1 | 97.50
Neigh | 0.0068567 | 0.0070301 | 0.0073655 | 0.2 | 0.48
Comm | 0.019111 | 0.022127 | 0.024148 | 1.2 | 1.51
Output | 0.00023174 | 0.00024784 | 0.00029206 | 0.0 | 0.02
Modify | 0.005043 | 0.0052016 | 0.0054417 | 0.2 | 0.35
Other | | 0.002066 | | | 0.14
Nlocal: 125 ave 131 max 118 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 979.25 ave 986 max 975 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Neighs: 4541.75 ave 4712 max 4362 min
Histogram: 1 1 0 0 0 0 0 0 0 2
FullNghs: 9083.5 ave 9485 max 8601 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Total # of neighbors = 36334
Ave neighs/atom = 72.668
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:01

248
examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.1
View File

@ -1,248 +0,0 @@
LAMMPS (13 Apr 2017)
using 1 OpenMP thread(s) per MPI task
#
variable T_depart equal 300
variable dt equal 0.0002
variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937
variable nx equal 6
variable ny equal 6
variable nz equal 11
variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================
units metal
atom_style atomic
dimension 3
boundary p p p
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box 2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
#lattice sc 1.0
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 2 region box_vide
Created 792 atoms
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 1 region box_vide
Created 1584 atoms
mass 1 16.00
group Oxy type 1
1584 atoms in group Oxy
mass 2 47.867
group Ti type 2
792 atoms in group Ti
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
Reading potential file TiO.meam.spline with DATE: 2016-06-05
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
timestep ${dt}
timestep 0.0002
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 100
Neighbor list info ...
update every 2 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 10 10 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15
10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15
20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15
30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15
40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15
50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15
60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15
70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15
80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15
90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15
100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15
Loop time of 38.7948 on 1 procs for 100 steps with 2376 atoms
Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 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 | 38.774 | 38.774 | 38.774 | 0.0 | 99.95
Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 0.03
Comm | 0.0039313 | 0.0039313 | 0.0039313 | 0.0 | 0.01
Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00
Modify | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.01
Other | | 0.001809 | | | 0.00
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4479 ave 4479 max 4479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 106396 ave 106396 max 106396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 212792 ave 212792 max 212792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212792
Ave neighs/atom = 89.5589
Neighbor list builds = 1
Dangerous builds = 0
unfix 3
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15
101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789
Loop time of 0.814693 on 1 procs for 1 steps with 2376 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-14511.4866189 -14511.4866189 -14517.4235162
Force two-norm initial, final = 5602.25 5486.97
Force max component initial, final = 5232.05 5109.43
Final line search alpha, max atom move = 1.9113e-07 0.000976563
Iterations, force evaluations = 1 1
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0003347 | | | 0.04
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4449 ave 4449 max 4449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105639 ave 105639 max 105639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 211278 ave 211278 max 211278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 211278
Ave neighs/atom = 88.9217
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
reset_timestep 0
thermo 50
fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run 500
Per MPI rank memory allocation (min/avg/max) = 5.162 | 5.162 | 5.162 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789
50 1155.2849 30650.319 -14678.807 354.6642 -14324.143 27.608688 27.60914 32.375311 24678.15
100 790.03926 99869.991 -14678.858 242.5364 -14436.322 27.777994 27.77799 32.017001 24704.857
150 938.86463 -21488.442 -14803.782 288.22472 -14515.557 27.996584 27.995139 31.67008 24822.003
200 420.11331 -790.80799 -14671.687 128.97178 -14542.715 28.126911 28.125909 31.431033 24864.93
250 352.18149 -3244.2491 -14665.007 108.1172 -14556.889 28.222686 28.223673 31.238649 24883.078
300 622.91245 3657.7097 -14758.201 191.22967 -14566.972 28.301771 28.30503 31.07216 24891.363
350 888.25374 26274.358 -14852.568 272.68754 -14579.881 28.370312 28.375107 30.937051 24904.656
400 735.44163 63109.066 -14823.872 225.77532 -14598.097 28.446905 28.45227 30.838015 24959.642
450 804.81905 6221.0364 -14861.113 247.07369 -14614.039 28.543942 28.548719 30.775793 25078.977
500 628.19106 -33912.026 -14814.726 192.85016 -14621.876 28.611997 28.615169 30.74081 25168.642
Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms
Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 175.9 | 175.9 | 175.9 | 0.0 | 99.85
Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.10
Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.01
Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00
Modify | 0.067142 | 0.067142 | 0.067142 | 0.0 | 0.04
Other | | 0.00828 | | | 0.00
Nlocal: 2376 ave 2376 max 2376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4358 ave 4358 max 4358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 102634 ave 102634 max 102634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 205268 ave 205268 max 205268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 205268
Ave neighs/atom = 86.3923
Neighbor list builds = 16
Dangerous builds = 0
Total wall time: 0:03:37

248
examples/PACKAGES/meam_spline/log.4May2017.meam-spline.TiO2.g++.4
View File

@ -1,248 +0,0 @@
LAMMPS (13 Apr 2017)
using 1 OpenMP thread(s) per MPI task
#
variable T_depart equal 300
variable dt equal 0.0002
variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937
variable nx equal 6
variable ny equal 6
variable nz equal 11
variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================
units metal
atom_style atomic
dimension 3
boundary p p p
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box 2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
1 by 2 by 2 MPI processor grid
#lattice sc 1.0
#region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}
# titanium atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 2 region box_vide
Created 792 atoms
# Oxygen atoms
lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587
create_atoms 1 region box_vide
Created 1584 atoms
mass 1 16.00
group Oxy type 1
1584 atoms in group Oxy
mass 2 47.867
group Ti type 2
792 atoms in group Ti
velocity all create ${T_depart} 277387
velocity all create 300 277387
pair_style meam/spline
pair_coeff * * TiO.meam.spline O Ti
Reading potential file TiO.meam.spline with DATE: 2016-06-05
neighbor 0.5 bin
neigh_modify every 2 delay 0 check yes
timestep ${dt}
timestep 0.0002
thermo_style custom step temp press pe ke etotal lx ly lz vol
thermo 10
#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z
fix 3 all nve
run 100
Neighbor list info ...
update every 2 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 10 10 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.922 | 3.922 | 3.922 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15
10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15
20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15
30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15
40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15
50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15
60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15
70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15
80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15
90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15
100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15
Loop time of 8.92317 on 4 procs for 100 steps with 2376 atoms
Performance: 0.194 ns/day, 123.933 hours/ns, 11.207 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 | 8.8912 | 8.9 | 8.9064 | 0.2 | 99.74
Neigh | 0.0027034 | 0.0028808 | 0.0032032 | 0.4 | 0.03
Comm | 0.010964 | 0.017648 | 0.026568 | 5.0 | 0.20
Output | 0.00037575 | 0.00047809 | 0.00053835 | 0.0 | 0.01
Modify | 0.00099134 | 0.001001 | 0.0010085 | 0.0 | 0.01
Other | | 0.001162 | | | 0.01
Nlocal: 594 ave 599 max 589 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 2290.25 ave 2296 max 2282 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 26671.5 ave 26934 max 26495 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 53343 ave 53828 max 52922 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 213372
Ave neighs/atom = 89.803
Neighbor list builds = 1
Dangerous builds = 0
unfix 3
fix 1 all box/relax tri 0.0 vmax 0.001
minimize 1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15
101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729
Loop time of 0.193516 on 4 procs for 1 steps with 2376 atoms
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-14509.46351 -14509.46351 -14515.3978891
Force two-norm initial, final = 5602.69 5487.77
Force max component initial, final = 5235.27 5113.06
Final line search alpha, max atom move = 1.91012e-07 0.000976657
Iterations, force evaluations = 1 1
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.19287 | 0.19299 | 0.19318 | 0.0 | 99.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00014043 | 0.00033247 | 0.00045896 | 0.0 | 0.17
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0001886 | | | 0.10
Nlocal: 594 ave 601 max 586 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 2263.25 ave 2271 max 2251 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 26425.8 ave 26807 max 26121 min
Histogram: 1 0 0 1 1 0 0 0 0 1
FullNghs: 52851.5 ave 53580 max 52175 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Total # of neighbors = 211406
Ave neighs/atom = 88.9756
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
reset_timestep 0
thermo 50
fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0
run 500
Per MPI rank memory allocation (min/avg/max) = 3.937 | 3.937 | 3.937 Mbytes
Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume
0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729
50 1157.347 29332.549 -14679.321 355.29725 -14324.024 27.60903 27.609325 32.375509 24678.772
100 777.55858 101883.12 -14674.854 238.70492 -14436.149 27.778518 27.777373 32.017262 24704.976
150 945.49014 -18305.383 -14806.687 290.25871 -14516.428 27.998313 27.99535 31.670225 24823.838
200 427.46608 -4045.0095 -14674.887 131.22903 -14543.658 28.130283 28.127147 31.431578 24869.438
250 362.82166 -7283.1332 -14669.07 111.38365 -14557.687 28.225232 28.222707 31.238451 24884.314
300 626.2858 7228.0309 -14760.128 192.26526 -14567.862 28.302384 28.299949 31.070038 24885.734
350 859.84293 30084.735 -14845.064 263.96563 -14581.099 28.372349 28.369334 30.934424 24899.261
400 755.26136 54745.408 -14830.701 231.85983 -14598.842 28.450301 28.448361 30.836159 24957.691
450 802.52344 5690.2863 -14860.193 246.36895 -14613.824 28.542311 28.541672 30.773339 25069.354
500 631.84734 -31473.795 -14816.101 193.97261 -14622.128 28.605857 28.605891 30.737955 25152.746
Loop time of 39.7881 on 4 procs for 500 steps with 2376 atoms
Performance: 0.217 ns/day, 110.522 hours/ns, 12.567 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 | 39.617 | 39.633 | 39.653 | 0.2 | 99.61
Neigh | 0.043624 | 0.046792 | 0.051708 | 1.4 | 0.12
Comm | 0.05215 | 0.072616 | 0.092142 | 5.6 | 0.18
Output | 0.00042915 | 0.00045079 | 0.00051546 | 0.0 | 0.00
Modify | 0.029836 | 0.030341 | 0.03094 | 0.2 | 0.08
Other | | 0.004489 | | | 0.01
Nlocal: 594 ave 606 max 582 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost: 2226 ave 2238 max 2214 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs: 25652.8 ave 26129 max 25153 min
Histogram: 1 0 0 0 1 1 0 0 0 1
FullNghs: 51305.5 ave 52398 max 50251 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Total # of neighbors = 205222
Ave neighs/atom = 86.3729
Neighbor list builds = 16
Dangerous builds = 0
Total wall time: 0:00:49

1
examples/PACKAGES/meam_sw_spline/Si/Si.b.meam.sw.spline Symbolic link
View File

@ -0,0 +1 @@
../../../../potentials/Si.b.meam.sw.spline

33
examples/PACKAGES/meam_sw_spline/Si/bcc.in
View File

@ -1,33 +0,0 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.245 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

37
examples/PACKAGES/meam_sw_spline/Si/bcc_relax.in
View File

@ -1,37 +0,0 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.2488516
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.238 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/dc.in
View File

@ -1,34 +0,0 @@
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/fcc.in
View File

@ -1,34 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.288 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.147 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/fcc_relax.in
View File

@ -1,38 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.289 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.137 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

40
examples/PACKAGES/meam_sw_spline/Si/hcp_relax.in
View File

@ -1,40 +0,0 @@
# Si hcp
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
variable atmVol equal vol/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.290 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.925 A"
print "Atomic volume ${atmVol} A^3"
print "c/a ratio: ${c_to_a}"
print "Reference c/a ratio: 1.633"
print "===================================================="
#dump 1 all custom 1 hcp.dump id type x y z fx fy fz
#run 0

33
examples/PACKAGES/meam_sw_spline/Si/in.bcc Normal file
View File

@ -0,0 +1,33 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.245 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

37
examples/PACKAGES/meam_sw_spline/Si/in.bcc_relax Normal file
View File

@ -0,0 +1,37 @@
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.2488516
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.37 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 3.238 A"
print "===================================================="
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/in.dc Normal file
View File

@ -0,0 +1,34 @@
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

22
examples/PACKAGES/meam_sw_spline/Si/dc_relax.in → examples/PACKAGES/meam_sw_spline/Si/in.dc_relax
View File

@ -1,16 +1,16 @@
# Si dc phase
units metal
boundary p p p
units metal
boundary p p p
atom_style atomic
lattice diamond 5.43
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
atom_style atomic
lattice diamond 5.43
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
@ -29,10 +29,10 @@ print "Reference cohesive energy: -4.63 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 5.431 A"
print "===================================================="
print "===================================================="
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0

26
examples/PACKAGES/meam_sw_spline/Si/energy_conservation.meam.sw.in → examples/PACKAGES/meam_sw_spline/Si/in.energy_conservation.meam.sw
View File

@ -1,16 +1,16 @@
# bulk Si lattice
variable x index 1
variable y index 1
variable z index 1
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
units metal
atom_style atomic
atom_style atomic
lattice diamond 5.431
region box block 0 20 0 20 0 20
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
@ -18,15 +18,15 @@ create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
velocity all create 300.0 376847 loop geom
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
@ -38,8 +38,8 @@ thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
timestep 0.002
thermo 10
run 20000
run 2000

34
examples/PACKAGES/meam_sw_spline/Si/in.fcc Normal file
View File

@ -0,0 +1,34 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.288 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.147 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/in.fcc_relax Normal file
View File

@ -0,0 +1,38 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.289 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 4.137 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

40
examples/PACKAGES/meam_sw_spline/Si/in.hcp_relax Normal file
View File

@ -0,0 +1,40 @@
# Si hcp
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
variable atmVol equal vol/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.352 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.736 A"
print "Atomic volume ${atmVol} A^3"
print "c/a ratio: ${c_to_a}"
print "Reference c/a ratio: 1.633"
print "===================================================="
#dump 1 all custom 1 hcp.dump id type x y z fx fy fz
#run 0

34
examples/PACKAGES/meam_sw_spline/Si/in.sc Normal file
View File

@ -0,0 +1,34 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/in.sc_relax Normal file
View File

@ -0,0 +1,38 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Si/in.single_atom Normal file
View File

@ -0,0 +1,27 @@
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0

99
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.1 Normal file
View File

@ -0,0 +1,99 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
Lattice spacing in x,y,z = 3.245 3.245 3.245
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (3.245 3.245 3.245)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.714 | 3.714 | 3.714 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8.7453652 0 -8.7453652 -50884.003
Loop time of 1.393e-06 on 1 procs for 0 steps with 2 atoms
71.8% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.393e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 58 ave 58 max 58 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.37268261764397 eV/atom
print "Reference cohesive energy: -4.37 eV/atom"
Reference cohesive energy: -4.37 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.0849655625 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 3.24499999999618 A
print "Reference lattice constant 3.245 A"
Reference lattice constant 3.245 A
print "===================================================="
====================================================
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc.g++.4 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si bcc
units metal
boundary p p p
atom_style atomic
lattice bcc 3.245
Lattice spacing in x,y,z = 3.245 3.245 3.245
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (3.245 3.245 3.245)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (3.245 3.245 3.245)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (2*vol/atoms)^0.333333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8.7453652 0 -8.7453652 -50884.003
Loop time of 5.23625e-06 on 4 procs for 0 steps with 2 atoms
81.2% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 5.236e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 143.5 ave 144 max 143 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 14.5 ave 29 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 29 ave 58 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 116
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.37268261764397 eV/atom
print "Reference cohesive energy: -4.37 eV/atom"
Reference cohesive energy: -4.37 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.0849655625 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 3.24499999999618 A
print "Reference lattice constant 3.245 A"
Reference lattice constant 3.245 A
print "===================================================="
====================================================
#dump 1 all custom 1 bcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

3489
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.1 Normal file
View File

File diff suppressed because it is too large Load Diff

8809
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.bcc_relax.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.1 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (5.431 5.431 5.431)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 8 atoms
using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -37.039999 0 -37.039999 -32.742245
Loop time of 1.31e-06 on 1 procs for 0 steps with 8 atoms
76.3% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.31e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 184 ave 184 max 184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 368 ave 368 max 368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.62999988298102 eV/atom
print "Reference cohesive energy: -4.63 eV/atom"
Reference cohesive energy: -4.63 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 20.023934748875 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 5.4309999999081 A
print "Reference lattice constant 5.431 A"
Reference lattice constant 5.431 A
print "===================================================="
====================================================
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc.g++.4 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si dc phase
units metal
boundary p p p
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (5.431 5.431 5.431)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 8 atoms
using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (8*vol/atoms)^0.33333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -37.039999 0 -37.039999 -32.742245
Loop time of 5.486e-06 on 4 procs for 0 steps with 8 atoms
86.6% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 5.486e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 199 ave 199 max 199 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 46 ave 46 max 46 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 92 ave 92 max 92 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 368
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.62999988298102 eV/atom
print "Reference cohesive energy: -4.63 eV/atom"
Reference cohesive energy: -4.63 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 20.023934748875 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 5.4309999999081 A
print "Reference lattice constant 5.431 A"
Reference lattice constant 5.431 A
print "===================================================="
====================================================
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

10143
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.1 Normal file
View File

File diff suppressed because it is too large Load Diff

10143
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.dc_relax.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

304
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.1 Normal file
View File

@ -0,0 +1,304 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# bulk Si lattice
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
Created orthogonal box = (0 0 0) to (27.155 27.155 27.155)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1000 atoms
using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
thermo_modify format 2 %14.8f
thermo_modify format 3 %14.8f
thermo_modify format 4 %14.8f
thermo_modify format 5 %14.8f
thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
run 2000
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.4
ghost atom cutoff = 5.4
binsize = 2.7, bins = 11 11 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.882 | 3.882 | 3.882 Mbytes
Step Volume TotEng Press Pxx Pyy Pxz
0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759
10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 2155.92194220 12.68865715
20 20023.93474888 -4591.08410781 1520.06153315 1492.61610264 1497.10285778 106.41609464
30 20023.93474888 -4591.20090599 1491.31281700 1502.41875599 1432.20332178 -220.78939631
40 20023.93474888 -4591.12407583 2061.65437359 2086.56902463 2156.12774891 133.73119636
50 20023.93474888 -4591.07086388 1998.55985680 2023.28426545 1940.19019547 -154.08048062
60 20023.93474888 -4591.17588927 1598.13531474 1534.49237825 1668.01401046 -30.47944201
70 20023.93474888 -4591.14658914 1774.80198893 1761.97777404 1785.46768303 265.88782944
80 20023.93474888 -4591.07344257 2005.07361554 2086.14231294 1947.20619069 -215.28622700
90 20023.93474888 -4591.16235879 1688.39497858 1707.61777360 1644.33608005 -164.72130224
100 20023.93474888 -4591.14061103 1841.94537985 1773.73213126 1872.51475381 270.59501062
110 20023.93474888 -4591.10220075 1929.22145308 1909.87270800 1904.88051163 -225.24314462
120 20023.93474888 -4591.13680660 1781.93134139 1866.38642644 1768.89564107 99.86322623
130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439
140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328
150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275
160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610
170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172
180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154
190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060
200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205
210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405
220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515
230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173
240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776
250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594
260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310
270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037
280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092
290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468
300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013
310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142
320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620
330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963
340 20023.93474888 -4591.12739037 1824.35911264 1832.04065906 1890.80248509 133.62517019
350 20023.93474888 -4591.12837932 1846.72083448 1835.30033595 1798.95928707 4.24639304
360 20023.93474888 -4591.13622705 1815.71663299 1841.77777220 1827.49780217 -143.29464941
370 20023.93474888 -4591.11509215 1875.67484263 1827.27976696 1896.21161847 45.76662873
380 20023.93474888 -4591.13911382 1797.59606691 1812.24811799 1794.04473228 -41.59509792
390 20023.93474888 -4591.13044234 1898.76664850 1956.19730294 1860.25003173 50.92492249
400 20023.93474888 -4591.11980093 1844.92592342 1784.40892834 1906.40469373 43.28606683
410 20023.93474888 -4591.13203164 1712.71494613 1814.06280558 1635.86741674 -103.93631537
420 20023.93474888 -4591.13931019 1733.36385225 1744.49160982 1807.86989588 133.74823990
430 20023.93474888 -4591.11091920 1949.42231060 1909.20892751 1975.13043695 -14.29575994
440 20023.93474888 -4591.13618833 1864.59807598 1877.62852076 1843.27438001 -89.29004851
450 20023.93474888 -4591.14065042 1792.33232906 1768.15519821 1791.97620416 -5.46931032
460 20023.93474888 -4591.11500763 1855.81887789 1911.02702117 1854.11481264 -11.65879123
470 20023.93474888 -4591.12641341 1766.54892333 1681.66409644 1790.72946629 -16.19300593
480 20023.93474888 -4591.14320376 1784.94640413 1837.12258760 1829.45130428 -24.58372083
490 20023.93474888 -4591.12275909 1917.84426215 1874.02051396 1823.93473736 -53.21102808
500 20023.93474888 -4591.11536593 1947.65004536 1984.00927202 1955.20583715 170.72348231
510 20023.93474888 -4591.14946014 1646.92190921 1637.16721605 1721.95260390 0.75910182
520 20023.93474888 -4591.11878765 1731.94108930 1743.76148438 1765.97663216 -57.64792042
530 20023.93474888 -4591.12058050 1866.85423508 1909.03069117 1803.97339119 16.08917224
540 20023.93474888 -4591.14440078 1899.09055097 1869.45536614 1955.63982682 -24.32088390
550 20023.93474888 -4591.12281013 1852.60179253 1888.89598923 1828.87997557 33.36368633
560 20023.93474888 -4591.12596918 1774.97474435 1755.08558684 1723.01020118 87.23634641
570 20023.93474888 -4591.13304645 1873.49764770 1893.06123674 1876.90953167 -195.18190912
580 20023.93474888 -4591.13041940 1893.40369832 1948.39675218 1946.70465437 29.22769962
590 20023.93474888 -4591.12628365 1825.99871929 1778.59925204 1799.29497744 3.08469865
600 20023.93474888 -4591.12623199 1711.14291256 1726.06334645 1756.56328186 20.17045328
610 20023.93474888 -4591.13575822 1762.74383759 1696.53579466 1742.16989186 137.99551512
620 20023.93474888 -4591.11748177 1915.62953629 1922.50709681 1889.71048322 -151.19246541
630 20023.93474888 -4591.13946145 1831.51838075 1853.88531957 1944.94176350 -78.29498078
640 20023.93474888 -4591.12580524 1823.82318701 1846.02546609 1743.64065792 65.64051216
650 20023.93474888 -4591.11948676 1873.78285550 1775.89089801 1906.72223535 -139.90734745
660 20023.93474888 -4591.14305191 1839.42659647 1933.10913722 1792.91114197 95.22053922
670 20023.93474888 -4591.12366236 1774.96754052 1789.81121744 1723.60115478 55.42770410
680 20023.93474888 -4591.12112515 1741.65490764 1742.36094980 1800.06072377 -192.49818667
690 20023.93474888 -4591.13668764 1895.42242504 1903.97215886 1897.27680319 147.64765468
700 20023.93474888 -4591.13154232 1907.73595360 1909.70840176 1899.59355684 -41.88693465
710 20023.93474888 -4591.12123644 1787.17165151 1846.04442558 1856.62285015 14.61013131
720 20023.93474888 -4591.12912228 1773.50711774 1711.48986545 1678.98894392 99.13962644
730 20023.93474888 -4591.13943426 1877.91861157 1809.62732738 1952.21169623 -179.48456876
740 20023.93474888 -4591.11922024 1847.48164813 1916.28361817 1760.80492531 -43.61964522
750 20023.93474888 -4591.12596610 1728.48429245 1815.68288594 1697.85161513 55.12427062
760 20023.93474888 -4591.14243576 1796.32698641 1612.95116168 1889.48842714 -56.19243304
770 20023.93474888 -4591.11566749 1950.43433206 2057.36511752 1888.45827111 128.97571878
780 20023.93474888 -4591.13794531 1856.08214494 1774.55616742 1998.19458473 -130.30085155
790 20023.93474888 -4591.12484960 1705.79355619 1781.11561557 1610.09362743 6.08209071
800 20023.93474888 -4591.13248423 1653.85467554 1641.87803368 1645.29795462 53.02769875
810 20023.93474888 -4591.12053801 1850.72927101 1853.81007899 1934.33578436 -11.41348471
820 20023.93474888 -4591.13568633 2005.01327886 2023.65736202 1948.64345022 -22.95511661
830 20023.93474888 -4591.13348945 1940.46273386 1921.41281592 1947.71907957 -14.69201391
840 20023.93474888 -4591.11607962 1815.62995416 1907.12718388 1802.10585446 -143.02255465
850 20023.93474888 -4591.14111076 1700.83719470 1651.77649527 1634.11260381 100.81708093
860 20023.93474888 -4591.12299798 1784.63349939 1801.31186313 1877.00630923 -28.97604911
870 20023.93474888 -4591.12551010 1837.85662130 1761.53486861 1840.30471001 -52.75496595
880 20023.93474888 -4591.13571795 1820.08693693 1877.16684816 1867.96423182 86.61080127
890 20023.93474888 -4591.12866291 1826.87796103 1839.08169130 1817.17394238 -134.01673514
900 20023.93474888 -4591.12028235 1746.32172050 1741.62288887 1761.74467257 152.25484122
910 20023.93474888 -4591.14179606 1761.97332567 1830.92751090 1713.93524698 -9.10599600
920 20023.93474888 -4591.12106188 1914.68900864 1818.03927415 1943.64134070 -147.61072264
930 20023.93474888 -4591.12848096 1926.62340190 1986.31823801 1928.48168675 91.05693225
940 20023.93474888 -4591.13069876 1761.33037533 1672.68740184 1752.00036085 -89.58641136
950 20023.93474888 -4591.13173687 1805.68203857 1904.16936367 1803.40809345 66.24135736
960 20023.93474888 -4591.11991153 1917.48459209 1923.72305582 1935.83439145 87.27226176
970 20023.93474888 -4591.13868359 1847.33106721 1840.24455972 1893.06308349 -129.01573111
980 20023.93474888 -4591.13181295 1727.55316411 1738.87912907 1668.27059033 59.44259326
990 20023.93474888 -4591.11625584 1786.71812091 1715.85427725 1854.96328384 126.73228092
1000 20023.93474888 -4591.13934315 1826.70687382 1852.65649263 1809.58902755 -174.47060530
1010 20023.93474888 -4591.13095663 1811.18694875 1846.66780622 1799.54031746 82.32118283
1020 20023.93474888 -4591.12183334 1887.55743479 1888.81913424 1892.46209156 -133.57878235
1030 20023.93474888 -4591.13070772 1816.08941967 1795.09854639 1813.60363124 -85.34396177
1040 20023.93474888 -4591.13464400 1793.05553513 1867.58492264 1755.85054655 230.90630163
1050 20023.93474888 -4591.12336443 1737.63082740 1638.33978731 1775.64351248 -218.66770699
1060 20023.93474888 -4591.12391336 1909.02227267 1917.61923360 1929.46998267 201.87082324
1070 20023.93474888 -4591.14276207 1853.77633175 1845.01344377 1926.71448240 7.58141037
1080 20023.93474888 -4591.12033703 1840.89520938 1986.47111954 1764.94655261 -247.98825747
1090 20023.93474888 -4591.12285870 1832.49648001 1766.39647524 1807.79358153 337.75570868
1100 20023.93474888 -4591.14555863 1760.67028787 1709.70075974 1799.92422039 -115.37262627
1110 20023.93474888 -4591.11192008 1900.26741848 1977.75347876 1822.20529111 -155.07728288
1120 20023.93474888 -4591.13385646 1846.80363719 1808.16104869 1966.17497644 225.10841939
1130 20023.93474888 -4591.13677038 1841.68639992 1848.15406996 1742.05105373 -236.03870840
1140 20023.93474888 -4591.11917782 1698.85212076 1683.67420262 1769.66448366 -17.01311110
1150 20023.93474888 -4591.12452665 1784.18127764 1793.37702282 1832.40349926 223.51415711
1160 20023.93474888 -4591.14073576 1851.04085412 1886.26603210 1747.67661478 -243.41304842
1170 20023.93474888 -4591.12852378 1864.81370801 1815.62177095 1968.34473464 56.20720441
1180 20023.93474888 -4591.11147236 1764.74624859 1757.71396067 1739.81644521 145.86370499
1190 20023.93474888 -4591.14727099 1743.23431143 1756.61309537 1783.17306740 -228.37177614
1200 20023.93474888 -4591.12826190 1966.84129537 1984.72539337 1881.61224992 250.19286662
1210 20023.93474888 -4591.12135178 1991.65207643 1967.17238770 2032.30298146 -170.69659769
1220 20023.93474888 -4591.12704074 1798.24767693 1886.54781818 1750.35115144 -51.42237622
1230 20023.93474888 -4591.15251028 1648.42299475 1626.54609762 1707.43237169 201.89424169
1240 20023.93474888 -4591.10437001 1807.54033792 1804.75428684 1800.73969035 -130.77309115
1250 20023.93474888 -4591.12866282 1822.12377428 1924.97526529 1809.30741820 20.43220727
1260 20023.93474888 -4591.15253116 1834.13256135 1775.15312363 1862.92726901 143.80072625
1270 20023.93474888 -4591.11697045 1895.99420213 1890.05548682 1876.70705636 -196.28190118
1280 20023.93474888 -4591.10998558 1810.69685083 1786.90144766 1890.32743580 114.61127078
1290 20023.93474888 -4591.15663369 1683.26225221 1732.91813399 1605.72640055 -56.89297456
1300 20023.93474888 -4591.12644490 1877.89503414 1849.54325292 1892.65946124 -90.18957430
1310 20023.93474888 -4591.10427489 1965.23083403 1891.58965014 2012.51270249 177.72644110
1320 20023.93474888 -4591.15434861 1777.36326273 1897.73365762 1722.00033373 -82.34768718
1330 20023.93474888 -4591.12298907 1836.66913522 1799.70130374 1793.68254013 -61.75151998
1340 20023.93474888 -4591.12490141 1777.80141168 1795.27706143 1895.24485296 166.42735417
1350 20023.93474888 -4591.12378570 1791.10623391 1818.30852833 1798.44218549 -226.55174357
1360 20023.93474888 -4591.14595156 1831.57041599 1836.41493856 1803.22092404 47.63921757
1370 20023.93474888 -4591.12178926 1874.48627007 1830.97360382 1875.01454925 24.21227347
1380 20023.93474888 -4591.11951398 1796.21540344 1815.96845897 1814.42525184 -116.20769836
1390 20023.93474888 -4591.14872688 1781.31452347 1832.31081575 1656.75621082 188.41394605
1400 20023.93474888 -4591.11780318 1969.45961602 1942.83749662 2052.95436774 -155.30340466
1410 20023.93474888 -4591.13042094 1805.38744778 1812.16090834 1841.18785723 -135.61134425
1420 20023.93474888 -4591.13286369 1739.68760936 1659.96693548 1707.24203303 110.27513123
1430 20023.93474888 -4591.13198735 1747.53328395 1806.76726000 1784.09093686 5.21735925
1440 20023.93474888 -4591.11951402 1859.97208154 1781.23741206 1873.95961458 101.92428758
1450 20023.93474888 -4591.13735783 1846.95509332 1932.51431610 1875.78491023 -20.51854956
1460 20023.93474888 -4591.13226567 1823.25742012 1856.67667532 1742.46107569 -236.53527110
1470 20023.93474888 -4591.11753177 1840.40145258 1804.81903258 1927.84741838 204.06984499
1480 20023.93474888 -4591.12988851 1857.83857551 1869.95780410 1816.24608994 47.30748811
1490 20023.93474888 -4591.14097247 1856.07106933 1865.36744675 1821.35003034 -170.29765752
1500 20023.93474888 -4591.11239658 1788.62741104 1806.80467824 1740.17442721 184.92894743
1510 20023.93474888 -4591.12783714 1790.12382236 1762.63806951 1871.28139822 -186.60004317
1520 20023.93474888 -4591.14195717 1821.44183211 1942.11747262 1841.04727513 162.73737184
1530 20023.93474888 -4591.11752486 1893.52056191 1779.18475868 1942.62286196 -36.33494025
1540 20023.93474888 -4591.12184439 1817.26275805 1859.82625327 1763.71144260 -112.75758714
1550 20023.93474888 -4591.13981158 1749.80836038 1700.61859748 1825.01128874 217.38903989
1560 20023.93474888 -4591.12728980 1805.71852411 1871.59756252 1719.68258949 -238.74223976
1570 20023.93474888 -4591.11445788 1888.39024553 1835.20226211 1912.08399927 -215.27224989
1580 20023.93474888 -4591.14252397 1838.41560957 1873.47969145 1837.47624533 354.25680129
1590 20023.93474888 -4591.13218156 1810.87114008 1789.08855052 1828.99123618 -209.15084305
1600 20023.93474888 -4591.10968279 1836.00776639 1825.81027089 1837.34962151 100.90452637
1610 20023.93474888 -4591.14604707 1757.48298096 1809.03232957 1740.69121405 2.74809819
1620 20023.93474888 -4591.12529727 1849.75708598 1814.73147905 1947.60906283 -148.12289096
1630 20023.93474888 -4591.12162235 1786.81944541 1807.60181185 1733.20416838 206.15614063
1640 20023.93474888 -4591.13525115 1749.94510017 1689.93885297 1800.12923385 -51.81620378
1650 20023.93474888 -4591.12880584 1980.51885483 2129.50862093 1891.59140452 -174.84268771
1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826
1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220
1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930
1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846
1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367
1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280
1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196
1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918
1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288
1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667
1760 20023.93474888 -4591.14007689 1883.09481847 1852.22751222 1980.94397520 -186.99017028
1770 20023.93474888 -4591.12640655 1894.21954462 1854.80842095 1863.10559976 245.84910078
1780 20023.93474888 -4591.12667944 1783.63681589 1763.81183224 1762.03364824 -313.41414175
1790 20023.93474888 -4591.13111090 1787.61153134 1881.28039744 1851.63506346 105.01216221
1800 20023.93474888 -4591.12970750 1803.03035944 1787.16231095 1760.00551047 314.84058979
1810 20023.93474888 -4591.12225161 1812.82894513 1745.83085735 1834.29341515 -340.09732132
1820 20023.93474888 -4591.13716194 1775.41292525 1771.18484944 1813.93798001 70.81021199
1830 20023.93474888 -4591.12268274 1837.06086954 1854.30962385 1844.39144552 145.53217437
1840 20023.93474888 -4591.12375023 1837.54812559 1877.01563366 1835.09263974 -272.38620552
1850 20023.93474888 -4591.14592434 1799.83851836 1722.86830853 1788.44737857 224.62763516
1860 20023.93474888 -4591.11203857 1905.18247850 1950.95536684 1931.86453236 -124.44793867
1870 20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592395
1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723
1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581
1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215
1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764
1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183
1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069
1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649
1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558
1960 20023.93474888 -4591.10959346 1829.95888178 1759.19881131 1818.96147638 140.43862743
1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705
1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582
1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137
2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322
Loop time of 14.4074 on 1 procs for 2000 steps with 1000 atoms
Performance: 23.988 ns/day, 1.001 hours/ns, 138.817 timesteps/s, 138.817 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 14.354 | 14.354 | 14.354 | 0.0 | 99.63
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.12
Output | 0.0050332 | 0.0050332 | 0.0050332 | 0.0 | 0.03
Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.15
Other | | 0.009614 | | | 0.07
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1470 ave 1470 max 1470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14000 ave 14000 max 14000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 28000 ave 28000 max 28000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:14

304
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.energy_conservation.meam.sw.g++.4 Normal file
View File

@ -0,0 +1,304 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# bulk Si lattice
variable x index 1
variable y index 1
variable z index 1
units metal
atom_style atomic
atom_style atomic
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 5 0 5 0 5
boundary p p p
create_box 1 box
Created orthogonal box = (0 0 0) to (27.155 27.155 27.155)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 1000 atoms
using lattice units in orthogonal box = (0 0 0) to (27.155 27.155 27.155)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
thermo_modify format 2 %14.8f
thermo_modify format 3 %14.8f
thermo_modify format 4 %14.8f
thermo_modify format 5 %14.8f
thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
run 2000
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.4
ghost atom cutoff = 5.4
binsize = 2.7, bins = 11 11 11
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.844 | 3.844 | 3.844 Mbytes
Step Volume TotEng Press Pxx Pyy Pxz
0 20023.93474888 -4591.26061752 2033.68946971 2021.11445194 1952.17782797 -97.47450759
10 20023.93474888 -4591.06635027 2106.23969322 2152.04799431 2155.92194220 12.68865715
20 20023.93474888 -4591.08410781 1520.06153315 1492.61610264 1497.10285778 106.41609464
30 20023.93474888 -4591.20090599 1491.31281700 1502.41875599 1432.20332178 -220.78939631
40 20023.93474888 -4591.12407583 2061.65437359 2086.56902463 2156.12774891 133.73119636
50 20023.93474888 -4591.07086388 1998.55985680 2023.28426545 1940.19019547 -154.08048062
60 20023.93474888 -4591.17588927 1598.13531474 1534.49237825 1668.01401046 -30.47944201
70 20023.93474888 -4591.14658914 1774.80198893 1761.97777404 1785.46768303 265.88782944
80 20023.93474888 -4591.07344257 2005.07361554 2086.14231294 1947.20619069 -215.28622700
90 20023.93474888 -4591.16235879 1688.39497858 1707.61777360 1644.33608005 -164.72130224
100 20023.93474888 -4591.14061103 1841.94537985 1773.73213126 1872.51475381 270.59501062
110 20023.93474888 -4591.10220075 1929.22145308 1909.87270800 1904.88051163 -225.24314462
120 20023.93474888 -4591.13680660 1781.93134139 1866.38642644 1768.89564107 99.86322623
130 20023.93474888 -4591.14594757 1822.72100705 1800.47495717 1820.60642574 80.95885439
140 20023.93474888 -4591.10390676 1910.20395959 1955.77665062 1995.74598843 -90.83622328
150 20023.93474888 -4591.14245989 1806.86945717 1826.66971108 1792.88598455 109.51618275
160 20023.93474888 -4591.13052367 1788.16506016 1720.21348685 1791.47937216 -21.37756610
170 20023.93474888 -4591.11781009 1807.71365716 1900.29204203 1719.93993616 -188.87504172
180 20023.93474888 -4591.13704844 1743.08721343 1658.19411470 1778.16073808 259.52251154
190 20023.93474888 -4591.13308836 1922.54250327 2098.60870590 1929.55744997 -258.20774060
200 20023.93474888 -4591.11910322 1948.92068139 1792.61227410 1942.76349531 -13.04781205
210 20023.93474888 -4591.13284135 1783.61066563 1820.43796850 1760.07633603 159.07171405
220 20023.93474888 -4591.13715614 1662.49241020 1659.81600936 1681.59150854 -132.96912515
230 20023.93474888 -4591.11129339 1856.01542680 1850.81261755 1867.66185416 52.30767173
240 20023.93474888 -4591.13924088 1891.58063505 1873.70129244 1956.58093826 98.93914776
250 20023.93474888 -4591.13115836 1860.91219630 1879.89822419 1879.31544524 -206.02783594
260 20023.93474888 -4591.12006308 1818.08099684 1941.33545552 1695.61949198 135.96435310
270 20023.93474888 -4591.13331488 1745.21920087 1632.20932864 1841.75237705 -14.79711037
280 20023.93474888 -4591.12668399 1922.27473363 1983.53049663 1801.16867887 -31.89499092
290 20023.93474888 -4591.12976814 1897.55799948 1827.64752799 1980.45982095 2.76502468
300 20023.93474888 -4591.13041107 1825.92142175 1878.68168429 1802.25725197 -38.06898013
310 20023.93474888 -4591.12342070 1743.43519435 1729.85694627 1756.42228046 -60.06468142
320 20023.93474888 -4591.13442022 1763.60998541 1802.84007786 1758.08838840 143.69519620
330 20023.93474888 -4591.12695785 1845.27144767 1808.79851160 1834.73311592 -121.25298963
340 20023.93474888 -4591.12739037 1824.35911264 1832.04065906 1890.80248509 133.62517019
350 20023.93474888 -4591.12837932 1846.72083448 1835.30033595 1798.95928707 4.24639304
360 20023.93474888 -4591.13622705 1815.71663299 1841.77777220 1827.49780217 -143.29464941
370 20023.93474888 -4591.11509215 1875.67484263 1827.27976696 1896.21161847 45.76662873
380 20023.93474888 -4591.13911382 1797.59606691 1812.24811799 1794.04473228 -41.59509792
390 20023.93474888 -4591.13044234 1898.76664850 1956.19730294 1860.25003173 50.92492249
400 20023.93474888 -4591.11980093 1844.92592342 1784.40892834 1906.40469373 43.28606684
410 20023.93474888 -4591.13203164 1712.71494613 1814.06280558 1635.86741674 -103.93631537
420 20023.93474888 -4591.13931019 1733.36385225 1744.49160982 1807.86989588 133.74823990
430 20023.93474888 -4591.11091920 1949.42231060 1909.20892751 1975.13043695 -14.29575994
440 20023.93474888 -4591.13618833 1864.59807598 1877.62852076 1843.27438001 -89.29004851
450 20023.93474888 -4591.14065042 1792.33232906 1768.15519821 1791.97620416 -5.46931032
460 20023.93474888 -4591.11500763 1855.81887789 1911.02702117 1854.11481264 -11.65879123
470 20023.93474888 -4591.12641341 1766.54892333 1681.66409644 1790.72946629 -16.19300593
480 20023.93474888 -4591.14320376 1784.94640413 1837.12258760 1829.45130428 -24.58372083
490 20023.93474888 -4591.12275909 1917.84426215 1874.02051396 1823.93473736 -53.21102808
500 20023.93474888 -4591.11536593 1947.65004536 1984.00927202 1955.20583715 170.72348231
510 20023.93474888 -4591.14946014 1646.92190921 1637.16721605 1721.95260390 0.75910182
520 20023.93474888 -4591.11878765 1731.94108930 1743.76148438 1765.97663216 -57.64792043
530 20023.93474888 -4591.12058050 1866.85423508 1909.03069117 1803.97339119 16.08917224
540 20023.93474888 -4591.14440078 1899.09055097 1869.45536614 1955.63982682 -24.32088390
550 20023.93474888 -4591.12281013 1852.60179253 1888.89598923 1828.87997557 33.36368633
560 20023.93474888 -4591.12596918 1774.97474435 1755.08558684 1723.01020118 87.23634641
570 20023.93474888 -4591.13304645 1873.49764770 1893.06123674 1876.90953167 -195.18190912
580 20023.93474888 -4591.13041940 1893.40369832 1948.39675218 1946.70465437 29.22769962
590 20023.93474888 -4591.12628365 1825.99871929 1778.59925204 1799.29497744 3.08469865
600 20023.93474888 -4591.12623199 1711.14291256 1726.06334645 1756.56328186 20.17045328
610 20023.93474888 -4591.13575822 1762.74383759 1696.53579466 1742.16989186 137.99551512
620 20023.93474888 -4591.11748177 1915.62953629 1922.50709681 1889.71048322 -151.19246541
630 20023.93474888 -4591.13946145 1831.51838075 1853.88531957 1944.94176350 -78.29498078
640 20023.93474888 -4591.12580524 1823.82318701 1846.02546609 1743.64065792 65.64051216
650 20023.93474888 -4591.11948676 1873.78285550 1775.89089801 1906.72223535 -139.90734745
660 20023.93474888 -4591.14305191 1839.42659647 1933.10913722 1792.91114197 95.22053922
670 20023.93474888 -4591.12366236 1774.96754052 1789.81121744 1723.60115478 55.42770410
680 20023.93474888 -4591.12112515 1741.65490764 1742.36094980 1800.06072377 -192.49818667
690 20023.93474888 -4591.13668764 1895.42242504 1903.97215886 1897.27680319 147.64765468
700 20023.93474888 -4591.13154232 1907.73595360 1909.70840176 1899.59355684 -41.88693465
710 20023.93474888 -4591.12123644 1787.17165151 1846.04442558 1856.62285015 14.61013131
720 20023.93474888 -4591.12912228 1773.50711774 1711.48986545 1678.98894392 99.13962644
730 20023.93474888 -4591.13943426 1877.91861157 1809.62732738 1952.21169623 -179.48456876
740 20023.93474888 -4591.11922024 1847.48164813 1916.28361817 1760.80492531 -43.61964522
750 20023.93474888 -4591.12596610 1728.48429245 1815.68288594 1697.85161513 55.12427062
760 20023.93474888 -4591.14243576 1796.32698641 1612.95116168 1889.48842714 -56.19243304
770 20023.93474888 -4591.11566749 1950.43433206 2057.36511752 1888.45827111 128.97571878
780 20023.93474888 -4591.13794531 1856.08214494 1774.55616742 1998.19458473 -130.30085155
790 20023.93474888 -4591.12484960 1705.79355619 1781.11561557 1610.09362743 6.08209071
800 20023.93474888 -4591.13248423 1653.85467554 1641.87803368 1645.29795462 53.02769875
810 20023.93474888 -4591.12053801 1850.72927101 1853.81007899 1934.33578436 -11.41348471
820 20023.93474888 -4591.13568633 2005.01327886 2023.65736202 1948.64345022 -22.95511661
830 20023.93474888 -4591.13348945 1940.46273386 1921.41281592 1947.71907956 -14.69201391
840 20023.93474888 -4591.11607962 1815.62995416 1907.12718388 1802.10585446 -143.02255465
850 20023.93474888 -4591.14111076 1700.83719470 1651.77649527 1634.11260381 100.81708093
860 20023.93474888 -4591.12299798 1784.63349939 1801.31186313 1877.00630923 -28.97604911
870 20023.93474888 -4591.12551010 1837.85662130 1761.53486861 1840.30471001 -52.75496595
880 20023.93474888 -4591.13571795 1820.08693693 1877.16684816 1867.96423182 86.61080127
890 20023.93474888 -4591.12866291 1826.87796103 1839.08169130 1817.17394238 -134.01673514
900 20023.93474888 -4591.12028235 1746.32172050 1741.62288887 1761.74467257 152.25484122
910 20023.93474888 -4591.14179606 1761.97332567 1830.92751090 1713.93524698 -9.10599599
920 20023.93474888 -4591.12106188 1914.68900864 1818.03927415 1943.64134070 -147.61072264
930 20023.93474888 -4591.12848096 1926.62340190 1986.31823801 1928.48168675 91.05693225
940 20023.93474888 -4591.13069876 1761.33037533 1672.68740184 1752.00036085 -89.58641136
950 20023.93474888 -4591.13173687 1805.68203857 1904.16936367 1803.40809345 66.24135736
960 20023.93474888 -4591.11991153 1917.48459209 1923.72305582 1935.83439145 87.27226176
970 20023.93474888 -4591.13868359 1847.33106721 1840.24455972 1893.06308349 -129.01573111
980 20023.93474888 -4591.13181295 1727.55316411 1738.87912907 1668.27059033 59.44259326
990 20023.93474888 -4591.11625584 1786.71812091 1715.85427725 1854.96328384 126.73228092
1000 20023.93474888 -4591.13934315 1826.70687382 1852.65649263 1809.58902755 -174.47060530
1010 20023.93474888 -4591.13095663 1811.18694875 1846.66780622 1799.54031746 82.32118283
1020 20023.93474888 -4591.12183334 1887.55743479 1888.81913424 1892.46209156 -133.57878235
1030 20023.93474888 -4591.13070772 1816.08941967 1795.09854639 1813.60363124 -85.34396177
1040 20023.93474888 -4591.13464400 1793.05553513 1867.58492264 1755.85054655 230.90630163
1050 20023.93474888 -4591.12336443 1737.63082740 1638.33978731 1775.64351248 -218.66770699
1060 20023.93474888 -4591.12391336 1909.02227267 1917.61923360 1929.46998267 201.87082324
1070 20023.93474888 -4591.14276207 1853.77633175 1845.01344377 1926.71448240 7.58141037
1080 20023.93474888 -4591.12033703 1840.89520938 1986.47111954 1764.94655261 -247.98825747
1090 20023.93474888 -4591.12285870 1832.49648001 1766.39647524 1807.79358153 337.75570868
1100 20023.93474888 -4591.14555863 1760.67028787 1709.70075974 1799.92422039 -115.37262627
1110 20023.93474888 -4591.11192008 1900.26741848 1977.75347876 1822.20529111 -155.07728288
1120 20023.93474888 -4591.13385646 1846.80363719 1808.16104869 1966.17497644 225.10841939
1130 20023.93474888 -4591.13677038 1841.68639992 1848.15406996 1742.05105373 -236.03870840
1140 20023.93474888 -4591.11917782 1698.85212076 1683.67420262 1769.66448366 -17.01311110
1150 20023.93474888 -4591.12452665 1784.18127764 1793.37702282 1832.40349926 223.51415711
1160 20023.93474888 -4591.14073576 1851.04085412 1886.26603210 1747.67661478 -243.41304842
1170 20023.93474888 -4591.12852378 1864.81370801 1815.62177095 1968.34473464 56.20720441
1180 20023.93474888 -4591.11147236 1764.74624859 1757.71396067 1739.81644521 145.86370499
1190 20023.93474888 -4591.14727099 1743.23431143 1756.61309537 1783.17306740 -228.37177614
1200 20023.93474888 -4591.12826190 1966.84129537 1984.72539337 1881.61224992 250.19286662
1210 20023.93474888 -4591.12135178 1991.65207643 1967.17238770 2032.30298146 -170.69659769
1220 20023.93474888 -4591.12704074 1798.24767693 1886.54781818 1750.35115144 -51.42237623
1230 20023.93474888 -4591.15251028 1648.42299475 1626.54609762 1707.43237169 201.89424169
1240 20023.93474888 -4591.10437001 1807.54033792 1804.75428684 1800.73969035 -130.77309115
1250 20023.93474888 -4591.12866282 1822.12377428 1924.97526529 1809.30741820 20.43220727
1260 20023.93474888 -4591.15253116 1834.13256135 1775.15312363 1862.92726901 143.80072625
1270 20023.93474888 -4591.11697045 1895.99420213 1890.05548682 1876.70705636 -196.28190118
1280 20023.93474888 -4591.10998558 1810.69685083 1786.90144766 1890.32743580 114.61127078
1290 20023.93474888 -4591.15663369 1683.26225221 1732.91813399 1605.72640055 -56.89297456
1300 20023.93474888 -4591.12644490 1877.89503414 1849.54325292 1892.65946124 -90.18957430
1310 20023.93474888 -4591.10427489 1965.23083403 1891.58965014 2012.51270249 177.72644110
1320 20023.93474888 -4591.15434861 1777.36326273 1897.73365762 1722.00033373 -82.34768718
1330 20023.93474888 -4591.12298907 1836.66913522 1799.70130374 1793.68254013 -61.75151998
1340 20023.93474888 -4591.12490141 1777.80141168 1795.27706143 1895.24485296 166.42735417
1350 20023.93474888 -4591.12378570 1791.10623391 1818.30852832 1798.44218549 -226.55174357
1360 20023.93474888 -4591.14595156 1831.57041599 1836.41493856 1803.22092404 47.63921757
1370 20023.93474888 -4591.12178926 1874.48627007 1830.97360382 1875.01454925 24.21227347
1380 20023.93474888 -4591.11951398 1796.21540344 1815.96845897 1814.42525184 -116.20769836
1390 20023.93474888 -4591.14872688 1781.31452346 1832.31081575 1656.75621082 188.41394605
1400 20023.93474888 -4591.11780318 1969.45961602 1942.83749662 2052.95436774 -155.30340466
1410 20023.93474888 -4591.13042094 1805.38744778 1812.16090834 1841.18785723 -135.61134425
1420 20023.93474888 -4591.13286369 1739.68760936 1659.96693548 1707.24203303 110.27513123
1430 20023.93474888 -4591.13198735 1747.53328395 1806.76726000 1784.09093686 5.21735925
1440 20023.93474888 -4591.11951402 1859.97208154 1781.23741206 1873.95961458 101.92428758
1450 20023.93474888 -4591.13735783 1846.95509332 1932.51431610 1875.78491023 -20.51854956
1460 20023.93474888 -4591.13226567 1823.25742012 1856.67667532 1742.46107569 -236.53527110
1470 20023.93474888 -4591.11753177 1840.40145258 1804.81903258 1927.84741838 204.06984499
1480 20023.93474888 -4591.12988851 1857.83857551 1869.95780410 1816.24608994 47.30748811
1490 20023.93474888 -4591.14097247 1856.07106933 1865.36744675 1821.35003034 -170.29765752
1500 20023.93474888 -4591.11239658 1788.62741104 1806.80467824 1740.17442721 184.92894743
1510 20023.93474888 -4591.12783714 1790.12382236 1762.63806951 1871.28139822 -186.60004317
1520 20023.93474888 -4591.14195717 1821.44183211 1942.11747262 1841.04727513 162.73737184
1530 20023.93474888 -4591.11752486 1893.52056191 1779.18475868 1942.62286196 -36.33494025
1540 20023.93474888 -4591.12184439 1817.26275805 1859.82625327 1763.71144260 -112.75758714
1550 20023.93474888 -4591.13981158 1749.80836038 1700.61859748 1825.01128874 217.38903988
1560 20023.93474888 -4591.12728980 1805.71852411 1871.59756252 1719.68258949 -238.74223976
1570 20023.93474888 -4591.11445788 1888.39024553 1835.20226211 1912.08399927 -215.27224989
1580 20023.93474888 -4591.14252397 1838.41560957 1873.47969145 1837.47624533 354.25680129
1590 20023.93474888 -4591.13218156 1810.87114008 1789.08855052 1828.99123618 -209.15084305
1600 20023.93474888 -4591.10968279 1836.00776639 1825.81027089 1837.34962151 100.90452637
1610 20023.93474888 -4591.14604707 1757.48298096 1809.03232957 1740.69121405 2.74809819
1620 20023.93474888 -4591.12529727 1849.75708598 1814.73147905 1947.60906283 -148.12289096
1630 20023.93474888 -4591.12162235 1786.81944541 1807.60181185 1733.20416838 206.15614063
1640 20023.93474888 -4591.13525115 1749.94510017 1689.93885297 1800.12923385 -51.81620378
1650 20023.93474888 -4591.12880584 1980.51885483 2129.50862093 1891.59140452 -174.84268771
1660 20023.93474888 -4591.12623477 1937.01570743 1858.01901653 2010.43954630 262.44914826
1670 20023.93474888 -4591.13072559 1694.39186347 1719.93995818 1664.78730910 -145.83592220
1680 20023.93474888 -4591.12856494 1668.28855671 1605.96305541 1655.07886827 -142.62923930
1690 20023.93474888 -4591.12284600 1970.77558510 1970.04100693 2023.90407383 345.77356846
1700 20023.93474888 -4591.13613310 1866.78766162 1829.21192148 1874.14168461 -348.93449367
1710 20023.93474888 -4591.12999014 1699.05790295 1794.09077236 1679.36565966 178.31013280
1720 20023.93474888 -4591.11591976 1782.98025612 1700.01516442 1839.71274928 70.34469196
1730 20023.93474888 -4591.14002514 1828.78788640 1977.52189719 1827.54175302 -277.62511918
1740 20023.93474888 -4591.13058733 1798.70721142 1684.56540042 1750.52641931 233.57737288
1750 20023.93474888 -4591.11769219 1851.38818281 1927.22480022 1826.49368852 -71.98649667
1760 20023.93474888 -4591.14007689 1883.09481847 1852.22751222 1980.94397520 -186.99017028
1770 20023.93474888 -4591.12640655 1894.21954462 1854.80842095 1863.10559976 245.84910078
1780 20023.93474888 -4591.12667944 1783.63681589 1763.81183224 1762.03364824 -313.41414175
1790 20023.93474888 -4591.13111090 1787.61153134 1881.28039744 1851.63506346 105.01216221
1800 20023.93474888 -4591.12970750 1803.03035944 1787.16231095 1760.00551047 314.84058979
1810 20023.93474888 -4591.12225161 1812.82894513 1745.83085735 1834.29341515 -340.09732132
1820 20023.93474888 -4591.13716194 1775.41292525 1771.18484944 1813.93798001 70.81021199
1830 20023.93474888 -4591.12268274 1837.06086954 1854.30962384 1844.39144552 145.53217438
1840 20023.93474888 -4591.12375023 1837.54812558 1877.01563366 1835.09263974 -272.38620552
1850 20023.93474888 -4591.14592434 1799.83851836 1722.86830853 1788.44737857 224.62763516
1860 20023.93474888 -4591.11203857 1905.18247850 1950.95536684 1931.86453236 -124.44793867
1870 20023.93474888 -4591.13265210 1806.29161872 1787.78341130 1766.71844421 -34.60592396
1880 20023.93474888 -4591.14209985 1740.88195157 1752.31650148 1773.74624207 343.80423723
1890 20023.93474888 -4591.11622075 1861.70663705 1810.81638169 1911.13160086 -309.99090581
1900 20023.93474888 -4591.12680903 1858.70135891 2003.32077130 1814.47948340 26.70054215
1910 20023.93474888 -4591.14366548 1806.10434545 1792.54775377 1864.38160004 301.24438764
1920 20023.93474888 -4591.11781857 1833.48848596 1766.77497003 1815.64080638 -293.06438183
1930 20023.93474888 -4591.12285278 1839.11335622 1929.28055650 1841.52147596 59.60052069
1940 20023.93474888 -4591.14018804 1796.22184540 1744.26853225 1746.83391971 40.37326649
1950 20023.93474888 -4591.12901254 1816.28164897 1873.15646355 1849.53951502 -206.15332558
1960 20023.93474888 -4591.10959346 1829.95888177 1759.19881131 1818.96147637 140.43862743
1970 20023.93474888 -4591.15041597 1695.66220939 1759.10227856 1713.31191846 1.48998705
1980 20023.93474888 -4591.12373926 1839.11714441 1819.64176487 1799.65559207 -171.07051582
1990 20023.93474888 -4591.11065302 1930.61206830 1898.47853948 1985.20466055 305.47151137
2000 20023.93474888 -4591.15175708 1707.09302769 1754.70782606 1717.76389055 -259.68475322
Loop time of 3.74224 on 4 procs for 2000 steps with 1000 atoms
Performance: 92.351 ns/day, 0.260 hours/ns, 534.439 timesteps/s, 534.439 katom-step/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 | 3.6818 | 3.6824 | 3.683 | 0.0 | 98.40
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.035276 | 0.035759 | 0.036375 | 0.2 | 0.96
Output | 0.0048602 | 0.0051628 | 0.0059413 | 0.6 | 0.14
Modify | 0.00711 | 0.00726 | 0.0074246 | 0.1 | 0.19
Other | | 0.01162 | | | 0.31
Nlocal: 250 ave 250 max 250 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 733 ave 733 max 733 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3500 ave 3500 max 3500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7000 ave 7000 max 7000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 28000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:03

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.1 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
Lattice spacing in x,y,z = 4.147 4.147 4.147
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.147 4.147 4.147)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -17.15065 0 -17.15065 -53071.74
Loop time of 1.463e-06 on 1 procs for 0 steps with 4 atoms
136.7% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.463e-06 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28766254199965 eV/atom
print "Reference cohesive energy: -4.288 eV/atom"
Reference cohesive energy: -4.288 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.82962113075 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 4.14699999941014 A
print "Reference lattice constant 4.147 A"
Reference lattice constant 4.147 A
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc.g++.4 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147
Lattice spacing in x,y,z = 4.147 4.147 4.147
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.147 4.147 4.147)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -17.15065 0 -17.15065 -53071.74
Loop time of 3.73975e-06 on 4 procs for 0 steps with 4 atoms
86.9% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.74e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 287 ave 287 max 287 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 27 ave 27 max 27 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 54 ave 54 max 54 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28766254199965 eV/atom
print "Reference cohesive energy: -4.288 eV/atom"
Reference cohesive energy: -4.288 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.82962113075 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 4.14699999941014 A
print "Reference lattice constant 4.147 A"
Reference lattice constant 4.147 A
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

563
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.1 Normal file
View File

@ -0,0 +1,563 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.309793856093661
Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -14.885032 0 -14.885032 -693238.94 80.051503
1 0 -14.895414 0 -14.895414 -692151.97 80.02749
2 0 -14.905777 0 -14.905777 -691061.83 80.003482
3 0 -14.916122 0 -14.916122 -689968.51 79.979479
4 0 -14.926449 0 -14.926449 -688872.02 79.95548
5 0 -14.936757 0 -14.936757 -687772.36 79.931486
6 0 -14.947047 0 -14.947047 -686669.52 79.907497
7 0 -14.957318 0 -14.957318 -685563.5 79.883513
8 0 -14.96757 0 -14.96757 -684454.31 79.859534
9 0 -14.977804 0 -14.977804 -683341.94 79.835559
10 0 -14.988019 0 -14.988019 -682226.39 79.811589
11 0 -14.998215 0 -14.998215 -681107.66 79.787624
12 0 -15.008393 0 -15.008393 -679985.75 79.763664
13 0 -15.018551 0 -15.018551 -678860.66 79.739708
14 0 -15.028691 0 -15.028691 -677732.39 79.715758
15 0 -15.038812 0 -15.038812 -676600.93 79.691812
16 0 -15.048914 0 -15.048914 -675466.29 79.667871
17 0 -15.058997 0 -15.058997 -674328.46 79.643934
18 0 -15.06906 0 -15.06906 -673187.45 79.620003
19 0 -15.079105 0 -15.079105 -672043.25 79.596076
20 0 -15.089131 0 -15.089131 -670895.86 79.572154
21 0 -15.099137 0 -15.099137 -669745.28 79.548237
22 0 -15.109125 0 -15.109125 -668591.52 79.524325
23 0 -15.119093 0 -15.119093 -667434.56 79.500418
24 0 -15.129041 0 -15.129041 -666274.42 79.476515
25 0 -15.138971 0 -15.138971 -665111.08 79.452617
26 0 -15.148881 0 -15.148881 -663944.55 79.428724
27 0 -15.158771 0 -15.158771 -662774.82 79.404835
28 0 -15.168643 0 -15.168643 -661601.9 79.380952
29 0 -15.178494 0 -15.178494 -660425.79 79.357073
30 0 -15.188327 0 -15.188327 -659246.47 79.333199
31 0 -15.198139 0 -15.198139 -658063.97 79.30933
32 0 -15.207932 0 -15.207932 -656878.26 79.285466
33 0 -15.217706 0 -15.217706 -655689.36 79.261606
34 0 -15.227459 0 -15.227459 -654497.25 79.237751
35 0 -15.237193 0 -15.237193 -653301.95 79.213901
36 0 -15.246907 0 -15.246907 -652103.44 79.190056
37 0 -15.256602 0 -15.256602 -650901.73 79.166215
38 0 -15.266276 0 -15.266276 -649696.82 79.14238
39 0 -15.275931 0 -15.275931 -648488.71 79.118549
40 0 -15.285566 0 -15.285566 -647277.39 79.094723
41 0 -15.295181 0 -15.295181 -646062.87 79.070901
42 0 -15.304775 0 -15.304775 -644845.14 79.047085
43 0 -15.31435 0 -15.31435 -643624.2 79.023273
44 0 -15.323905 0 -15.323905 -642400.06 78.999466
45 0 -15.333439 0 -15.333439 -641172.71 78.975664
46 0 -15.342953 0 -15.342953 -639942.14 78.951867
47 0 -15.352447 0 -15.352447 -638708.37 78.928074
48 0 -15.361921 0 -15.361921 -637471.39 78.904286
49 0 -15.371375 0 -15.371375 -636231.2 78.880503
50 0 -15.380808 0 -15.380808 -634987.79 78.856725
51 0 -15.390221 0 -15.390221 -633741.17 78.832951
52 0 -15.399613 0 -15.399613 -632491.34 78.809183
53 0 -15.408985 0 -15.408985 -631238.3 78.785419
54 0 -15.418337 0 -15.418337 -629982.03 78.761659
55 0 -15.427668 0 -15.427668 -628722.56 78.737905
56 0 -15.436978 0 -15.436978 -627459.86 78.714155
57 0 -15.446268 0 -15.446268 -626193.95 78.690411
58 0 -15.455537 0 -15.455537 -624924.82 78.666671
59 0 -15.464786 0 -15.464786 -623652.47 78.642935
60 0 -15.474014 0 -15.474014 -622376.9 78.619205
61 0 -15.483221 0 -15.483221 -621098.11 78.595479
62 0 -15.492407 0 -15.492407 -619816.1 78.571758
63 0 -15.501572 0 -15.501572 -618530.86 78.548042
64 0 -15.510716 0 -15.510716 -617242.41 78.52433
65 0 -15.51984 0 -15.51984 -615950.73 78.500624
66 0 -15.528942 0 -15.528942 -614655.82 78.476922
67 0 -15.538024 0 -15.538024 -613357.7 78.453225
68 0 -15.547084 0 -15.547084 -612056.34 78.429532
69 0 -15.556124 0 -15.556124 -610751.76 78.405845
70 0 -15.565142 0 -15.565142 -609443.95 78.382162
71 0 -15.574139 0 -15.574139 -608132.92 78.358484
72 0 -15.583115 0 -15.583115 -606818.65 78.334811
73 0 -15.59207 0 -15.59207 -605501.16 78.311142
74 0 -15.601003 0 -15.601003 -604180.44 78.287479
75 0 -15.609915 0 -15.609915 -602856.49 78.26382
76 0 -15.618806 0 -15.618806 -601529.3 78.240165
77 0 -15.627675 0 -15.627675 -600198.88 78.216516
78 0 -15.636523 0 -15.636523 -598865.24 78.192871
79 0 -15.645349 0 -15.645349 -597528.35 78.169231
80 0 -15.654154 0 -15.654154 -596188.24 78.145596
81 0 -15.662937 0 -15.662937 -594844.89 78.121966
82 0 -15.671699 0 -15.671699 -593498.3 78.09834
83 0 -15.680439 0 -15.680439 -592148.48 78.07472
84 0 -15.689157 0 -15.689157 -590795.42 78.051103
85 0 -15.697854 0 -15.697854 -589439.12 78.027492
86 0 -15.706528 0 -15.706528 -588079.59 78.003886
87 0 -15.715181 0 -15.715181 -586716.81 77.980284
88 0 -15.723812 0 -15.723812 -585350.8 77.956687
89 0 -15.732422 0 -15.732422 -583981.55 77.933095
90 0 -15.741009 0 -15.741009 -582609.05 77.909507
91 0 -15.749575 0 -15.749575 -581233.32 77.885924
92 0 -15.758118 0 -15.758118 -579854.34 77.862346
93 0 -15.766639 0 -15.766639 -578472.13 77.838773
94 0 -15.775139 0 -15.775139 -577086.66 77.815205
95 0 -15.783616 0 -15.783616 -575697.96 77.791641
96 0 -15.792071 0 -15.792071 -574306.01 77.768082
97 0 -15.800504 0 -15.800504 -572910.81 77.744528
98 0 -15.808914 0 -15.808914 -571512.37 77.720978
99 0 -15.817303 0 -15.817303 -570110.68 77.697434
100 0 -15.825669 0 -15.825669 -568705.75 77.673894
101 0 -15.834012 0 -15.834012 -567297.57 77.650359
102 0 -15.842334 0 -15.842334 -565886.14 77.626828
103 0 -15.850632 0 -15.850632 -564471.46 77.603303
104 0 -15.858909 0 -15.858909 -563053.53 77.579782
105 0 -15.867163 0 -15.867163 -561632.35 77.556266
106 0 -15.875394 0 -15.875394 -560207.92 77.532754
107 0 -15.883603 0 -15.883603 -558780.24 77.509247
108 0 -15.891789 0 -15.891789 -557349.31 77.485746
109 0 -15.899952 0 -15.899952 -555915.12 77.462248
110 0 -15.908093 0 -15.908093 -554477.69 77.438756
111 0 -15.916211 0 -15.916211 -553036.99 77.415268
112 0 -15.924306 0 -15.924306 -551593.05 77.391785
113 0 -15.932379 0 -15.932379 -550145.85 77.368307
114 0 -15.940428 0 -15.940428 -548695.39 77.344834
115 0 -15.948455 0 -15.948455 -547241.68 77.321365
116 0 -15.956458 0 -15.956458 -545784.72 77.297901
117 0 -15.964439 0 -15.964439 -544324.49 77.274442
118 0 -15.972397 0 -15.972397 -542861.01 77.250988
119 0 -15.980332 0 -15.980332 -541394.27 77.227538
120 0 -15.988243 0 -15.988243 -539924.27 77.204093
121 0 -15.996132 0 -15.996132 -538451.02 77.180653
122 0 -16.003997 0 -16.003997 -536974.5 77.157218
123 0 -16.011839 0 -16.011839 -535494.73 77.133787
124 0 -16.019658 0 -16.019658 -534011.69 77.110361
125 0 -16.027453 0 -16.027453 -532525.4 77.08694
126 0 -16.035225 0 -16.035225 -531035.84 77.063523
127 0 -16.042974 0 -16.042974 -529543.02 77.040112
128 0 -16.0507 0 -16.0507 -528046.94 77.016705
129 0 -16.058402 0 -16.058402 -526547.6 76.993303
130 0 -16.06608 0 -16.06608 -525044.99 76.969905
131 0 -16.073735 0 -16.073735 -523539.12 76.946512
132 0 -16.081366 0 -16.081366 -522029.98 76.923124
133 0 -16.088974 0 -16.088974 -520517.58 76.899741
134 0 -16.096559 0 -16.096559 -519001.91 76.876363
135 0 -16.104119 0 -16.104119 -517482.98 76.852989
136 0 -16.111656 0 -16.111656 -515960.78 76.82962
137 0 -16.119169 0 -16.119169 -514435.32 76.806255
138 0 -16.126658 0 -16.126658 -512906.59 76.782896
139 0 -16.134124 0 -16.134124 -511374.59 76.759541
140 0 -16.141565 0 -16.141565 -509839.32 76.736191
141 0 -16.148983 0 -16.148983 -508300.78 76.712846
142 0 -16.156377 0 -16.156377 -506758.97 76.689505
143 0 -16.163746 0 -16.163746 -505213.89 76.666169
144 0 -16.171092 0 -16.171092 -503665.55 76.642838
145 0 -16.178414 0 -16.178414 -502113.93 76.619512
146 0 -16.185711 0 -16.185711 -500559.04 76.59619
147 0 -16.192985 0 -16.192985 -499000.88 76.572873
148 0 -16.200234 0 -16.200234 -497439.44 76.549561
149 0 -16.207459 0 -16.207459 -495874.74 76.526253
150 0 -16.21466 0 -16.21466 -494306.76 76.50295
151 0 -16.221837 0 -16.221837 -492735.51 76.479652
152 0 -16.228989 0 -16.228989 -491160.98 76.456359
153 0 -16.236117 0 -16.236117 -489583.18 76.433071
154 0 -16.24322 0 -16.24322 -488002.1 76.409787
155 0 -16.250299 0 -16.250299 -486417.75 76.386508
156 0 -16.257354 0 -16.257354 -484830.12 76.363233
157 0 -16.264384 0 -16.264384 -483239.22 76.339964
158 0 -16.271389 0 -16.271389 -481645.03 76.316699
159 0 -16.27837 0 -16.27837 -480047.58 76.293438
160 0 -16.285326 0 -16.285326 -478446.84 76.270183
161 0 -16.292258 0 -16.292258 -476842.83 76.246932
162 0 -16.299165 0 -16.299165 -475235.53 76.223686
163 0 -16.306047 0 -16.306047 -473624.96 76.200445
164 0 -16.312904 0 -16.312904 -472011.11 76.177208
165 0 -16.319737 0 -16.319737 -470393.98 76.153977
166 0 -16.326544 0 -16.326544 -468773.57 76.130749
167 0 -16.333327 0 -16.333327 -467149.88 76.107527
168 0 -16.340085 0 -16.340085 -465522.91 76.084309
169 0 -16.346818 0 -16.346818 -463892.66 76.061096
170 0 -16.353526 0 -16.353526 -462259.12 76.037888
171 0 -16.360208 0 -16.360208 -460622.31 76.014685
172 0 -16.366866 0 -16.366866 -458982.21 75.991486
173 0 -16.373499 0 -16.373499 -457338.83 75.968292
174 0 -16.380106 0 -16.380106 -455692.16 75.945102
175 0 -16.386688 0 -16.386688 -454042.21 75.921918
176 0 -16.393245 0 -16.393245 -452388.98 75.898738
177 0 -16.399777 0 -16.399777 -450732.46 75.875563
178 0 -16.406284 0 -16.406284 -449072.66 75.852392
179 0 -16.412765 0 -16.412765 -447409.57 75.829227
180 0 -16.41922 0 -16.41922 -445743.2 75.806066
181 0 -16.425651 0 -16.425651 -444073.54 75.782909
182 0 -16.432056 0 -16.432056 -442400.6 75.759758
183 0 -16.438435 0 -16.438435 -440724.36 75.736611
184 0 -16.444789 0 -16.444789 -439044.85 75.713469
185 0 -16.451117 0 -16.451117 -437362.04 75.690331
186 0 -16.457419 0 -16.457419 -435675.95 75.667198
187 0 -16.463696 0 -16.463696 -433986.57 75.64407
188 0 -16.469948 0 -16.469948 -432293.9 75.620947
189 0 -16.476173 0 -16.476173 -430597.94 75.597828
190 0 -16.482373 0 -16.482373 -428898.69 75.574715
191 0 -16.488547 0 -16.488547 -427196.15 75.551605
192 0 -16.494695 0 -16.494695 -425490.33 75.528501
193 0 -16.500818 0 -16.500818 -423781.21 75.505401
194 0 -16.506914 0 -16.506914 -422068.8 75.482306
195 0 -16.512984 0 -16.512984 -420353.11 75.459216
196 0 -16.519029 0 -16.519029 -418634.12 75.43613
197 0 -16.525047 0 -16.525047 -416911.84 75.413049
198 0 -16.53104 0 -16.53104 -415186.27 75.389973
199 0 -16.537006 0 -16.537006 -413457.41 75.366901
200 0 -16.542946 0 -16.542946 -411725.25 75.343835
201 0 -16.54886 0 -16.54886 -409989.8 75.320773
202 0 -16.554748 0 -16.554748 -408251.06 75.297715
203 0 -16.560609 0 -16.560609 -406509.03 75.274663
204 0 -16.566445 0 -16.566445 -404763.7 75.251615
205 0 -16.572253 0 -16.572253 -403015.08 75.228571
206 0 -16.578036 0 -16.578036 -401263.17 75.205533
207 0 -16.583792 0 -16.583792 -399507.96 75.182499
208 0 -16.589522 0 -16.589522 -397749.46 75.15947
209 0 -16.595225 0 -16.595225 -395987.66 75.136445
210 0 -16.600902 0 -16.600902 -394222.57 75.113426
211 0 -16.606552 0 -16.606552 -392454.18 75.090411
212 0 -16.612176 0 -16.612176 -390682.5 75.0674
213 0 -16.617773 0 -16.617773 -388907.52 75.044395
214 0 -16.623344 0 -16.623344 -387129.24 75.021394
215 0 -16.628887 0 -16.628887 -385347.67 74.998397
216 0 -16.634404 0 -16.634404 -383562.84 74.975406
217 0 -16.639895 0 -16.639895 -381774.83 74.952419
218 0 -16.645358 0 -16.645358 -379983.65 74.929437
219 0 -16.650795 0 -16.650795 -378189.3 74.906459
220 0 -16.656204 0 -16.656204 -376391.78 74.883487
221 0 -16.661587 0 -16.661587 -374591.09 74.860519
222 0 -16.666943 0 -16.666943 -372787.22 74.837555
223 0 -16.672272 0 -16.672272 -370980.19 74.814597
224 0 -16.677574 0 -16.677574 -369169.99 74.791643
225 0 -16.682849 0 -16.682849 -367356.61 74.768693
226 0 -16.688097 0 -16.688097 -365540.06 74.745749
227 0 -16.693318 0 -16.693318 -363720.35 74.722809
228 0 -16.698511 0 -16.698511 -361897.46 74.699874
229 0 -16.703678 0 -16.703678 -360071.39 74.676943
230 0 -16.708817 0 -16.708817 -358242.16 74.654018
231 0 -16.713929 0 -16.713929 -356409.75 74.631096
232 0 -16.719014 0 -16.719014 -354574.18 74.60818
233 0 -16.724071 0 -16.724071 -352735.43 74.585268
234 0 -16.729101 0 -16.729101 -350893.5 74.562361
235 0 -16.734104 0 -16.734104 -349048.41 74.539459
236 0 -16.739079 0 -16.739079 -347200.14 74.516561
237 0 -16.744027 0 -16.744027 -345348.7 74.493668
238 0 -16.748947 0 -16.748947 -343494.08 74.47078
239 0 -16.75384 0 -16.75384 -341636.3 74.447897
240 0 -16.758705 0 -16.758705 -339775.34 74.425018
241 0 -16.763543 0 -16.763543 -337911.2 74.402143
242 0 -16.768353 0 -16.768353 -336043.9 74.379274
243 0 -16.773135 0 -16.773135 -334173.42 74.356409
244 0 -16.77789 0 -16.77789 -332299.77 74.333549
245 0 -16.782617 0 -16.782617 -330422.94 74.310693
246 0 -16.787316 0 -16.787316 -328542.94 74.287843
247 0 -16.791988 0 -16.791988 -326659.76 74.264997
248 0 -16.796631 0 -16.796631 -324773.42 74.242155
249 0 -16.801247 0 -16.801247 -322883.9 74.219319
250 0 -16.805835 0 -16.805835 -320991.2 74.196487
251 0 -16.810395 0 -16.810395 -319095.33 74.173659
252 0 -16.814926 0 -16.814926 -317196.29 74.150836
253 0 -16.81943 0 -16.81943 -315294.07 74.128019
254 0 -16.823906 0 -16.823906 -313388.68 74.105205
255 0 -16.828354 0 -16.828354 -311480.11 74.082397
256 0 -16.832774 0 -16.832774 -309568.37 74.059593
257 0 -16.837165 0 -16.837165 -307653.46 74.036793
258 0 -16.841529 0 -16.841529 -305735.37 74.013999
259 0 -16.845864 0 -16.845864 -303814.11 73.991209
260 0 -16.850171 0 -16.850171 -301889.67 73.968424
261 0 -16.85445 0 -16.85445 -299962.06 73.945643
262 0 -16.8587 0 -16.8587 -298031.27 73.922867
263 0 -16.862922 0 -16.862922 -296097.31 73.900096
264 0 -16.867116 0 -16.867116 -294160.18 73.87733
265 0 -16.871281 0 -16.871281 -292219.87 73.854568
266 0 -16.875418 0 -16.875418 -290276.38 73.831811
267 0 -16.879527 0 -16.879527 -288329.73 73.809058
268 0 -16.883606 0 -16.883606 -286379.89 73.78631
269 0 -16.887658 0 -16.887658 -284426.89 73.763567
270 0 -16.891681 0 -16.891681 -282470.7 73.740829
271 0 -16.895675 0 -16.895675 -280511.35 73.718095
272 0 -16.89964 0 -16.89964 -278548.82 73.695366
273 0 -16.903577 0 -16.903577 -276583.11 73.672641
274 0 -16.907485 0 -16.907485 -274614.23 73.649922
275 0 -16.911365 0 -16.911365 -272642.17 73.627206
276 0 -16.915215 0 -16.915215 -270666.95 73.604496
277 0 -16.919037 0 -16.919037 -268688.54 73.58179
278 0 -16.92283 0 -16.92283 -266706.96 73.559089
279 0 -16.926594 0 -16.926594 -264722.21 73.536393
280 0 -16.930329 0 -16.930329 -262734.28 73.513701
281 0 -16.934036 0 -16.934036 -260743.18 73.491014
282 0 -16.937713 0 -16.937713 -258748.91 73.468332
283 0 -16.941361 0 -16.941361 -256751.46 73.445654
284 0 -16.944981 0 -16.944981 -254750.83 73.422981
285 0 -16.948571 0 -16.948571 -252747.04 73.400312
286 0 -16.952132 0 -16.952132 -250740.06 73.377649
287 0 -16.955664 0 -16.955664 -248729.92 73.35499
288 0 -16.959166 0 -16.959166 -246716.6 73.332335
289 0 -16.96264 0 -16.96264 -244700.1 73.309685
290 0 -16.966084 0 -16.966084 -242680.43 73.28704
291 0 -16.969499 0 -16.969499 -240657.59 73.2644
292 0 -16.972885 0 -16.972885 -238631.58 73.241764
293 0 -16.976241 0 -16.976241 -236602.39 73.219133
294 0 -16.979568 0 -16.979568 -234570.02 73.196507
295 0 -16.982866 0 -16.982866 -232534.49 73.173885
296 0 -16.986134 0 -16.986134 -230495.78 73.151268
297 0 -16.989373 0 -16.989373 -228453.89 73.128655
298 0 -16.992582 0 -16.992582 -226408.84 73.106047
299 0 -16.995762 0 -16.995762 -224360.61 73.083444
300 0 -16.998912 0 -16.998912 -222309.2 73.060846
301 0 -17.002033 0 -17.002033 -220254.63 73.038252
302 0 -17.005123 0 -17.005123 -218196.88 73.015663
303 0 -17.008185 0 -17.008185 -216135.96 72.993078
304 0 -17.011216 0 -17.011216 -214071.86 72.970499
305 0 -17.014218 0 -17.014218 -212004.59 72.947923
306 0 -17.01719 0 -17.01719 -209934.15 72.925353
307 0 -17.020132 0 -17.020132 -207860.54 72.902787
308 0 -17.023045 0 -17.023045 -205783.76 72.880226
309 0 -17.025927 0 -17.025927 -203703.8 72.857669
310 0 -17.02878 0 -17.02878 -201620.65 72.835117
311 0 -17.031602 0 -17.031602 -199534.29 72.81257
312 0 -17.034395 0 -17.034395 -197444.73 72.790028
313 0 -17.037158 0 -17.037158 -195351.97 72.76749
314 0 -17.039891 0 -17.039891 -193256 72.744956
315 0 -17.042593 0 -17.042593 -191156.83 72.722428
316 0 -17.045266 0 -17.045266 -189054.45 72.699904
317 0 -17.047908 0 -17.047908 -186948.87 72.677384
318 0 -17.050521 0 -17.050521 -184840.09 72.65487
319 0 -17.053103 0 -17.053103 -182728.1 72.63236
320 0 -17.055655 0 -17.055655 -180612.9 72.609854
321 0 -17.058176 0 -17.058176 -178494.51 72.587354
322 0 -17.060668 0 -17.060668 -176372.9 72.564857
323 0 -17.063129 0 -17.063129 -174248.1 72.542366
324 0 -17.065559 0 -17.065559 -172120.08 72.519879
325 0 -17.06796 0 -17.06796 -169988.87 72.497397
326 0 -17.070329 0 -17.070329 -167854.45 72.47492
327 0 -17.072669 0 -17.072669 -165716.82 72.452447
328 0 -17.074978 0 -17.074978 -163576 72.429979
329 0 -17.077256 0 -17.077256 -161431.96 72.407515
330 0 -17.079504 0 -17.079504 -159284.73 72.385056
331 0 -17.081721 0 -17.081721 -157134.28 72.362602
332 0 -17.083908 0 -17.083908 -154980.64 72.340152
333 0 -17.086064 0 -17.086064 -152823.79 72.317707
334 0 -17.088189 0 -17.088189 -150663.73 72.295267
335 0 -17.090284 0 -17.090284 -148500.48 72.272831
336 0 -17.092348 0 -17.092348 -146334.01 72.2504
337 0 -17.094381 0 -17.094381 -144164.35 72.227974
338 0 -17.096383 0 -17.096383 -141991.48 72.205552
339 0 -17.098355 0 -17.098355 -139815.4 72.183135
340 0 -17.100295 0 -17.100295 -137636.12 72.160722
341 0 -17.102205 0 -17.102205 -135453.64 72.138315
342 0 -17.104084 0 -17.104084 -133267.96 72.115911
343 0 -17.105932 0 -17.105932 -131079.07 72.093513
344 0 -17.107749 0 -17.107749 -128886.97 72.071119
345 0 -17.109534 0 -17.109534 -126691.68 72.04873
346 0 -17.111289 0 -17.111289 -124493.17 72.026345
347 0 -17.113013 0 -17.113013 -122291.47 72.003965
348 0 -17.114705 0 -17.114705 -120086.56 71.98159
349 0 -17.116366 0 -17.116366 -117878.45 71.959219
350 0 -17.117997 0 -17.117997 -115667.14 71.936853
351 0 -17.119595 0 -17.119595 -113452.62 71.914491
352 0 -17.121163 0 -17.121163 -111234.9 71.892134
353 0 -17.1227 0 -17.1227 -109013.98 71.869782
354 0 -17.124205 0 -17.124205 -106789.85 71.847435
355 0 -17.125678 0 -17.125678 -104562.52 71.825092
356 0 -17.127121 0 -17.127121 -102331.99 71.802753
357 0 -17.128531 0 -17.128531 -100098.26 71.78042
358 0 -17.129911 0 -17.129911 -97861.318 71.758091
359 0 -17.131259 0 -17.131259 -95621.179 71.735766
360 0 -17.132575 0 -17.132575 -93377.837 71.713446
361 0 -17.13386 0 -17.13386 -91131.293 71.691131
362 0 -17.135114 0 -17.135114 -88881.547 71.668821
363 0 -17.136335 0 -17.136335 -86628.599 71.646515
364 0 -17.137526 0 -17.137526 -84372.449 71.624214
365 0 -17.138684 0 -17.138684 -82113.098 71.601917
366 0 -17.139811 0 -17.139811 -79850.545 71.579625
367 0 -17.140906 0 -17.140906 -77584.79 71.557338
368 0 -17.141969 0 -17.141969 -75315.834 71.535055
369 0 -17.143 0 -17.143 -73043.677 71.512777
370 0 -17.144 0 -17.144 -70768.319 71.490503
371 0 -17.144968 0 -17.144968 -68489.76 71.468234
372 0 -17.145904 0 -17.145904 -66208 71.44597
373 0 -17.146808 0 -17.146808 -63923.04 71.423711
374 0 -17.14768 0 -17.14768 -61634.879 71.401456
375 0 -17.14852 0 -17.14852 -59343.518 71.379205
376 0 -17.149328 0 -17.149328 -57048.956 71.356959
377 0 -17.150104 0 -17.150104 -54751.195 71.334718
378 0 -17.150848 0 -17.150848 -52450.234 71.312482
379 0 -17.15156 0 -17.15156 -50146.073 71.29025
380 0 -17.152239 0 -17.152239 -47838.712 71.268023
381 0 -17.152887 0 -17.152887 -45528.152 71.2458
382 0 -17.153502 0 -17.153502 -43214.394 71.223582
383 0 -17.154085 0 -17.154085 -40897.436 71.201369
384 0 -17.154636 0 -17.154636 -38577.279 71.17916
385 0 -17.155155 0 -17.155155 -36253.924 71.156956
386 0 -17.155641 0 -17.155641 -33927.37 71.134756
387 0 -17.156095 0 -17.156095 -31597.618 71.112561
388 0 -17.156516 0 -17.156516 -29264.668 71.090371
389 0 -17.156905 0 -17.156905 -26928.52 71.068185
390 0 -17.157262 0 -17.157262 -24589.174 71.046004
391 0 -17.157586 0 -17.157586 -22246.631 71.023828
392 0 -17.157878 0 -17.157878 -19900.891 71.001656
393 0 -17.158137 0 -17.158137 -17551.954 70.979488
394 0 -17.158363 0 -17.158363 -15199.82 70.957326
395 0 -17.158557 0 -17.158557 -12844.489 70.935168
396 0 -17.158719 0 -17.158719 -10485.962 70.913014
397 0 -17.158847 0 -17.158847 -8124.2386 70.890866
398 0 -17.158943 0 -17.158943 -5759.3193 70.868722
399 0 -17.159006 0 -17.159006 -3391.2043 70.846582
400 0 -17.159037 0 -17.159037 -1019.8937 70.824447
401 0 -17.15904 0 -17.15904 -0.27024801 70.81494
402 0 -17.15904 0 -17.15904 -1.5603989e-05 70.814937
403 0 -17.15904 0 -17.15904 3.4008317e-09 70.814937
404 0 -17.15904 0 -17.15904 3.2564181e-09 70.814937
405 0 -17.15904 0 -17.15904 2.3373282e-09 70.814937
406 0 -17.15904 0 -17.15904 -9.4785189e-10 70.814937
407 0 -17.15904 0 -17.15904 -1.238317e-10 70.814937
408 0 -17.15904 0 -17.15904 -1.6373305e-10 70.814937
409 0 -17.15904 0 -17.15904 9.4335021e-11 70.814937
410 0 -17.15904 0 -17.15904 -4.6124262e-10 70.814937
411 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937
412 0 -17.15904 0 -17.15904 -1.3077808e-09 70.814937
413 0 -17.15904 0 -17.15904 -2.0897946e-09 70.814937
414 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937
415 0 -17.15904 0 -17.15904 -1.5433105e-09 70.814937
416 0 -17.15904 0 -17.15904 -2.0629924e-09 70.814937
417 0 -17.15904 0 -17.15904 3.3870854e-09 70.814937
418 0 -17.15904 0 -17.15904 -1.8838344e-09 70.814937
419 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937
420 0 -17.15904 0 -17.15904 3.5418108e-12 70.814937
Loop time of 0.0241749 on 1 procs for 420 steps with 4 atoms
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-14.8850317162759 -17.1590398301299 -17.1590398301299
Force two-norm initial, final = 59.993295 1.0284199e-14
Force max component initial, final = 34.637145 6.9392045e-15
Final line search alpha, max atom move = 0.5 3.4696022e-15
Iterations, force evaluations = 420 440
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.018593 | 0.018593 | 0.018593 | 0.0 | 76.91
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00049936 | 0.00049936 | 0.00049936 | 0.0 | 2.07
Output | 0.0027008 | 0.0027008 | 0.0027008 | 0.0 | 11.17
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.002382 | | | 9.85
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 168 ave 168 max 168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (4*vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
420 0 -17.15904 0 -17.15904 3.8874134e-10 70.814937
Loop time of 1.22e-06 on 1 procs for 0 steps with 4 atoms
163.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.22e-06 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28975995753248 eV/atom
print "Reference cohesive energy: -4.289 eV/atom"
Reference cohesive energy: -4.289 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.7037343507869 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 4.13721691666803 A
print "Reference lattice constant 4.137 A"
Reference lattice constant 4.137 A
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

10143
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.fcc_relax.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

10147
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.1 Normal file
View File

File diff suppressed because it is too large Load Diff

1510
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.hcp_relax.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

100
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.1 Normal file
View File

@ -0,0 +1,100 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
Lattice spacing in x,y,z = 2.612 2.612 2.612
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.612 2.612 2.612)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.744 | 3.744 | 3.744 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -4.3368757 0 -4.3368757 -41.869135
Loop time of 1.328e-06 on 1 procs for 0 steps with 1 atoms
75.3% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.328e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 215 ave 215 max 215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 40 ave 40 max 40 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 80 ave 80 max 80 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.33687572290858 eV/atom
print "Reference cohesive energy: -4.337 eV/atom"
Reference cohesive energy: -4.337 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.820484928 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 2.61199999974922 A
print "Reference lattice constant 2.612 A"
Reference lattice constant 2.612 A
print "===================================================="
====================================================
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

101
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc.g++.4 Normal file
View File

@ -0,0 +1,101 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
Lattice spacing in x,y,z = 2.612 2.612 2.612
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.612 2.612 2.612)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in orthogonal box = (0 0 0) to (2.612 2.612 2.612)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.774 | 3.774 | 3.774 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -4.3368757 0 -4.3368757 -41.869135
Loop time of 3.492e-06 on 4 procs for 0 steps with 1 atoms
85.9% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.492e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 149.75 ave 150 max 149 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 10 ave 40 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
FullNghs: 20 ave 80 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 80
Ave neighs/atom = 80
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.33687572290858 eV/atom
print "Reference cohesive energy: -4.337 eV/atom"
Reference cohesive energy: -4.337 eV/atom
print "Atomic volume ${atmVol} A^3"
Atomic volume 17.820484928 A^3
print "Lattice constant ${aLatt} A"
Lattice constant 2.61199999974922 A
print "Reference lattice constant 2.612 A"
Reference lattice constant 2.612 A
print "===================================================="
====================================================
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

4402
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.1 Normal file
View File

File diff suppressed because it is too large Load Diff

4404
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.sc_relax.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

89
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.1 Normal file
View File

@ -0,0 +1,89 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 1 by 1 MPI processor grid
create_atoms 1 single 0 0 0 units box
Created 1 atoms
using box units in orthogonal box = (-100 -100 -100) to (100 100 100)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 63 63 63
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 4.364 | 4.364 | 4.364 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 1.903e-06 on 1 procs for 0 steps with 1 atoms
157.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.903e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: 0 eV/atom
print "Reference cohesive energy: 0 eV/atom"
Reference cohesive energy: 0 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

89
examples/PACKAGES/meam_sw_spline/Si/log.17Dec2022.single_atom.g++.4 Normal file
View File

@ -0,0 +1,89 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 2 by 2 MPI processor grid
create_atoms 1 single 0 0 0 units box
Created 1 atoms
using box units in orthogonal box = (-100 -100 -100) to (100 100 100)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.4
ghost atom cutoff = 6.4
binsize = 3.2, bins = 63 63 63
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 1.16 | 1.754 | 3.535 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 4.06575e-06 on 4 procs for 0 steps with 1 atoms
79.9% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 4.066e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0.75 ave 1 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: 0 eV/atom
print "Reference cohesive energy: 0 eV/atom"
Reference cohesive energy: 0 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

34
examples/PACKAGES/meam_sw_spline/Si/sc.in
View File

@ -1,34 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 sc.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Si/sc_relax.in
View File

@ -1,38 +0,0 @@
# Si fcc phase
units metal
boundary p p p
atom_style atomic
lattice sc 2.612
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable atmVol equal vol/atoms
variable aLatt equal (vol/atoms)^0.3333333333
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.337 eV/atom"
print "Atomic volume ${atmVol} A^3"
print "Lattice constant ${aLatt} A"
print "Reference lattice constant 2.612 A"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Si/single_atom.in
View File

@ -1,27 +0,0 @@
# Si single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
mass * 28.085
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0

1
examples/PACKAGES/meam_sw_spline/Ti/Ti.meam.sw.spline Symbolic link
View File

@ -0,0 +1 @@
../../../../potentials/Ti.meam.sw.spline

27
examples/PACKAGES/meam_sw_spline/Ti/alpha.in
View File

@ -1,27 +0,0 @@
# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.831 eV/atom"
print "===================================================="
#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Ti/alpha_relaxation.in
View File

@ -1,38 +0,0 @@
# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.831 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.9304 A"
print "C/A ratio: ${c_to_a}"
print "Reference c/a ratio: 1.596"
print "===================================================="
#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Ti/beta.in
View File

@ -1,27 +0,0 @@
# Ti beta phase (bcc)
units metal
boundary p p p
atom_style atomic
lattice bcc 3.27169
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.720 eV/atom"
print "===================================================="
#dump 1 all custom 1 beta.dump id type x y z fx fy fz
#run 0

28
examples/PACKAGES/meam_sw_spline/Ti/fcc.in
View File

@ -1,28 +0,0 @@
# Ti fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147029
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.792 eV/atom"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

28
examples/PACKAGES/meam_sw_spline/Ti/hexagonal.in
View File

@ -1,28 +0,0 @@
# Ti omega phase (hexagonal)
units metal
boundary p p p
atom_style atomic
lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.435 eV/atom"
print "===================================================="
#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Ti/in.alpha Normal file
View File

@ -0,0 +1,27 @@
# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.831 eV/atom"
print "===================================================="
#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
#run 0

38
examples/PACKAGES/meam_sw_spline/Ti/in.alpha_relaxation Normal file
View File

@ -0,0 +1,38 @@
# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
fix relax all box/relax aniso 0
thermo 1
minimize 0 0 10000 100000
variable cohesive_energy equal pe/atoms
variable lattice_parameter equal lx
variable c_to_a equal lz/lx
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.831 eV/atom"
print "Calculated lattice parameter: ${lattice_parameter} A"
print "Reference lattice parameter: 2.9304 A"
print "C/A ratio: ${c_to_a}"
print "Reference c/a ratio: 1.596"
print "===================================================="
#dump 1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Ti/in.beta Normal file
View File

@ -0,0 +1,27 @@
# Ti beta phase (bcc)
units metal
boundary p p p
atom_style atomic
lattice bcc 3.27169
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.720 eV/atom"
print "===================================================="
#dump 1 all custom 1 beta.dump id type x y z fx fy fz
#run 0

50
examples/PACKAGES/meam_sw_spline/Ti/energy_conservation.meam.sw.in → examples/PACKAGES/meam_sw_spline/Ti/in.energy_conservation.meam.sw
View File

@ -1,22 +1,22 @@
# bulk Ti lattice
variable x index 1
variable y index 1
variable z index 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
variable xx equal 20*$x
variable yy equal 20*$y
variable zz equal 20*$z
units metal
atom_style atomic
units metal
atom_style atomic
variable a equal 2.28806
variable covera equal 1.58111
variable sqrt3 equal sqrt(3.)
variable theta equal PI/2.
variable cos_theta equal cos(${theta})
variable sin_theta equal sin(${theta})
variable cos_theta equal round(cos(${theta}))
variable sin_theta equal round(sin(${theta}))
variable Dx equal 1.
variable Dy equal ${covera}
variable Dz equal sqrt(3.)
@ -32,30 +32,30 @@ lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} &
spacing ${Dx} ${Dy} ${Dz} &
origin 0.25 0.25 0.15
variable Xlo equal -round(90./(${a}*${Dx}))
variable Xhi equal round(90./(${a}*${Dx}))
variable Ylo equal -round(90./(${a}*${Dy}))
variable Yhi equal round(90./(${a}*${Dy}))
variable Zlo equal -round(30./(${a}*${Dz}))
variable Zhi equal round(30./(${a}*${Dz}))
variable Xlo equal -round(9./(${a}*${Dx}))
variable Xhi equal round(9./(${a}*${Dx}))
variable Ylo equal -round(9./(${a}*${Dy}))
variable Yhi equal round(9./(${a}*${Dy}))
variable Zlo equal -round(3./(${a}*${Dz}))
variable Zhi equal round(3./(${a}*${Dz}))
region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
boundary p p p
create_box 1 box
create_atoms 1 box
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
velocity all create 300.0 376847 loop geom
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
@ -67,8 +67,8 @@ thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
timestep 0.002
thermo 10
run 20000
run 2000

28
examples/PACKAGES/meam_sw_spline/Ti/in.fcc Normal file
View File

@ -0,0 +1,28 @@
# Ti fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147029
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.792 eV/atom"
print "===================================================="
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0

28
examples/PACKAGES/meam_sw_spline/Ti/in.hexagonal Normal file
View File

@ -0,0 +1,28 @@
# Ti omega phase (hexagonal)
units metal
boundary p p p
atom_style atomic
lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.435 eV/atom"
print "===================================================="
#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Ti/in.omega Normal file
View File

@ -0,0 +1,27 @@
# Ti omega phase
units metal
boundary p p p
atom_style atomic
lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.836 eV/atom"
print "===================================================="
#dump 1 all custom 1 omega.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Ti/in.single_atom Normal file
View File

@ -0,0 +1,27 @@
# Ti single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0

90
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.1 Normal file
View File

@ -0,0 +1,90 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.725 | 3.725 | 3.725 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -19.324733 0 -19.324733 -214.33961
Loop time of 1.853e-06 on 1 procs for 0 steps with 4 atoms
107.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.853e-06 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 412 ave 412 max 412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 208 ave 208 max 208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 416 ave 416 max 416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 416
Ave neighs/atom = 104
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.83118326640309 eV/atom
print "Reference cohesive energy: -4.831 eV/atom"
Reference cohesive energy: -4.831 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

90
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha.g++.4 Normal file
View File

@ -0,0 +1,90 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti alpha phase (hcp)
units metal
boundary p p p
atom_style atomic
lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -19.324733 0 -19.324733 -214.33961
Loop time of 7.63575e-06 on 4 procs for 0 steps with 4 atoms
75.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 7.636e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 317.5 ave 318 max 317 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 52 ave 52 max 52 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 104 ave 104 max 104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 416
Ave neighs/atom = 104
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.83118326640308 eV/atom
print "Reference cohesive energy: -4.831 eV/atom"
Reference cohesive energy: -4.831 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 alpha.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

3567
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.1 Normal file
View File

File diff suppressed because it is too large Load Diff

1187
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.alpha_relaxation.g++.4 Normal file
View File

File diff suppressed because it is too large Load Diff

90
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.1 Normal file
View File

@ -0,0 +1,90 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti beta phase (bcc)
units metal
boundary p p p
atom_style atomic
lattice bcc 3.27169
Lattice spacing in x,y,z = 3.27169 3.27169 3.27169
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9.4401327 0 -9.4401327 -116.39305
Loop time of 1.843e-06 on 1 procs for 0 steps with 2 atoms
108.5% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.843e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 339 ave 339 max 339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 112 ave 112 max 112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.72006633828534 eV/atom
print "Reference cohesive energy: -4.720 eV/atom"
Reference cohesive energy: -4.720 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 beta.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

91
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.beta.g++.4 Normal file
View File

@ -0,0 +1,91 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti beta phase (bcc)
units metal
boundary p p p
atom_style atomic
lattice bcc 3.27169
Lattice spacing in x,y,z = 3.27169 3.27169 3.27169
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (3.27169 3.27169 3.27169)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 1 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9.4401327 0 -9.4401327 -116.39305
Loop time of 3.81775e-06 on 4 procs for 0 steps with 2 atoms
91.7% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.818e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 274.5 ave 275 max 274 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 28 ave 56 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 56 ave 112 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 224
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.72006633828534 eV/atom
print "Reference cohesive energy: -4.720 eV/atom"
Reference cohesive energy: -4.720 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 beta.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

358
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.1 Normal file
View File

@ -0,0 +1,358 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# bulk Ti lattice
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
variable a equal 2.28806
variable covera equal 1.58111
variable sqrt3 equal sqrt(3.)
variable theta equal PI/2.
variable cos_theta equal round(cos(${theta}))
variable cos_theta equal round(cos(1.5707963267949))
variable sin_theta equal round(sin(${theta}))
variable sin_theta equal round(sin(1.5707963267949))
variable Dx equal 1.
variable Dy equal ${covera}
variable Dy equal 1.58111
variable Dz equal sqrt(3.)
lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 1.73205080756888 origin 0.25 0.25 0.15
Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362
variable Xlo equal -round(9./(${a}*${Dx}))
variable Xlo equal -round(9./(2.28806*${Dx}))
variable Xlo equal -round(9./(2.28806*1))
variable Xhi equal round(9./(${a}*${Dx}))
variable Xhi equal round(9./(2.28806*${Dx}))
variable Xhi equal round(9./(2.28806*1))
variable Ylo equal -round(9./(${a}*${Dy}))
variable Ylo equal -round(9./(2.28806*${Dy}))
variable Ylo equal -round(9./(2.28806*1.58111))
variable Yhi equal round(9./(${a}*${Dy}))
variable Yhi equal round(9./(2.28806*${Dy}))
variable Yhi equal round(9./(2.28806*1.58111))
variable Zlo equal -round(3./(${a}*${Dz}))
variable Zlo equal -round(3./(2.28806*${Dz}))
variable Zlo equal -round(3./(2.28806*1.73205080756888))
variable Zhi equal round(3./(${a}*${Dz}))
variable Zhi equal round(3./(2.28806*${Dz}))
variable Zhi equal round(3./(2.28806*1.73205080756888))
region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 2 -1 1 0.0 0.0 0.0
boundary p p p
create_box 1 box
Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 256 atoms
using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
thermo_modify format 2 %14.8f
thermo_modify format 3 %14.8f
thermo_modify format 4 %14.8f
thermo_modify format 5 %14.8f
thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
run 2000
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 6 5 3
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.91 | 3.91 Mbytes
Step Volume TotEng Press Pxx Pyy Pxz
0 2099.44698923 141.95084453 2770269.20500733 1849461.67282887 4612443.51948809 -200.92314181
10 2099.44698923 136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424
20 2099.44698923 140.14870590 2034227.20290597 2181759.00797868 1957240.30079100 -24556.64622746
30 2099.44698923 141.93445362 2143757.61334882 2130997.29062662 2194778.91443186 -2919.77630179
40 2099.44698923 142.77365516 2147955.66088043 2109635.72653715 2156587.62644743 -14244.60118806
50 2099.44698923 142.87043233 2033334.38628842 1937442.59449182 2075504.44620003 37419.59959355
60 2099.44698923 142.38830676 2138363.39987139 2004531.45133533 2210079.04632844 -163393.77296844
70 2099.44698923 142.29741561 2074195.97510129 2006685.04815304 2111763.84115527 77094.68966752
80 2099.44698923 142.49220468 2123101.40630001 2047646.63928723 2197988.27561128 -18271.98124007
90 2099.44698923 142.67434162 2223896.82123570 2253076.13758682 2250603.62272739 -114786.38067562
100 2099.44698923 144.11596935 2221059.47057083 2166972.05033758 2124132.88128236 14103.01463135
110 2099.44698923 144.59582155 2178294.89834435 2136419.99945026 2293362.65352157 83796.79384278
120 2099.44698923 145.31467921 2088728.12438738 2073042.17202669 2099497.34361092 18785.33875339
130 2099.44698923 145.06214272 2057214.51005684 1975241.78793907 2142250.09678364 12591.75361455
140 2099.44698923 146.28976143 2096554.50726649 2077376.79795514 2142990.52207713 -16791.54373987
150 2099.44698923 144.80731479 2087150.62646344 2191868.17704541 2168208.12516542 -14365.74162027
160 2099.44698923 145.18230276 2159234.15548529 2119660.90885823 2188266.40080029 -80465.21552462
170 2099.44698923 145.79888273 2017869.96787267 2064331.04460334 1942513.99043848 25331.49352854
180 2099.44698923 146.27160981 2130307.51915743 2094999.33154451 2178097.29660104 62391.17986166
190 2099.44698923 146.32542506 2124318.97362109 2214623.30447431 2082878.61285287 14551.72870374
200 2099.44698923 145.73872167 2042854.39810477 2024038.60667490 1915826.33988735 -71026.78951866
210 2099.44698923 145.76567378 2092101.40121731 1983389.00586440 2303152.30620480 -73909.49622259
220 2099.44698923 146.64905192 2090212.25420804 2042184.55471814 2115055.40769140 -153112.46874571
230 2099.44698923 147.09048953 2084693.57633067 2031411.25849631 2211349.28026847 77370.54107812
240 2099.44698923 147.67316611 2183052.08625830 2223422.27539035 2134808.79708579 -28489.48991570
250 2099.44698923 148.33563114 2147367.64640435 2130064.21671482 2202178.16341367 -69592.26170981
260 2099.44698923 147.94007981 1960331.05277058 1885808.76208374 1963094.98516125 -289.24405645
270 2099.44698923 148.42034721 2136891.59378059 2002250.80794382 2181809.72679711 32919.44001446
280 2099.44698923 148.83749934 2113319.01808370 2106791.63397036 2025701.39160803 43863.55367898
290 2099.44698923 149.85721025 2066040.01583577 2120594.80937265 2036051.57084164 -7692.46531780
300 2099.44698923 150.03859641 2082614.90550468 2214015.24523331 1931114.13280090 52817.44711403
310 2099.44698923 150.85669967 2093270.39599199 2118076.67344504 2139048.26633376 -3009.80620143
320 2099.44698923 151.22963828 2057003.26630051 2083561.47712713 2044475.74392877 -42775.55603672
330 2099.44698923 151.92376487 2096150.72958482 2096966.25519622 2077631.13916708 -23623.04195510
340 2099.44698923 150.94303223 2158659.56446188 2248918.94854061 2064783.54241159 28057.02201394
350 2099.44698923 151.48570270 2009007.19272355 2029774.48390291 1946683.23920712 41103.40729622
360 2099.44698923 151.04700043 2131710.51035485 2006313.64341997 2128298.25183328 -19386.89960103
370 2099.44698923 151.63155193 2030431.05605391 2169313.72294362 1950654.21498558 -48250.87403553
380 2099.44698923 152.27564582 2112724.20795638 2201066.39129071 2064660.00876207 -176175.94242716
390 2099.44698923 151.60008514 2048455.57552609 2038984.66792203 1987442.79478198 6300.94678417
400 2099.44698923 152.46359532 2111295.78955163 2161124.71930895 2054186.28584098 -48736.49992155
410 2099.44698923 152.65353386 2032631.71992223 2043911.95058528 2023962.04421937 -91803.75805377
420 2099.44698923 153.77496201 2121205.94345438 2075797.29485789 2083736.71911992 -4556.74162289
430 2099.44698923 153.22924743 1970154.12760429 2008911.28111462 1908706.82760714 -46865.81466105
440 2099.44698923 154.70865471 2187801.21895848 2202678.88693718 2165567.23238207 5111.19674125
450 2099.44698923 153.71285438 2027898.51084473 1995788.15690639 2115422.82825291 6473.15586784
460 2099.44698923 153.25750181 2013936.36851482 2091876.39670271 1785697.18013840 27460.62147570
470 2099.44698923 152.64705884 2112247.18014738 2116658.19538657 2130150.75573317 103582.77944789
480 2099.44698923 153.56933531 2042712.97750485 1973450.83042415 2090729.86156188 17738.38227892
490 2099.44698923 154.58340916 2116029.55827588 2121120.50674684 2138979.04170930 101104.57703220
500 2099.44698923 154.93685328 2089587.01897767 2083459.73898816 2108901.99041448 -23957.11498262
510 2099.44698923 154.97083213 2133080.58019862 2016055.99432344 2109461.66341017 -63216.57011918
520 2099.44698923 154.17695201 2098102.07556963 2058349.58975612 2161988.82703205 -90029.57793143
530 2099.44698923 155.09655463 2115761.86500113 2099407.82180690 2068062.79372247 -88307.63310931
540 2099.44698923 155.85193072 2090066.53405627 2109639.85988525 1995576.65230636 5925.53550422
550 2099.44698923 157.24848615 2112143.49609529 2000090.26273229 2185714.64508299 -33290.89155309
560 2099.44698923 157.87406453 2119099.58681551 2256804.34478658 2100641.83736579 -107373.01521020
570 2099.44698923 158.54454009 2167376.34316435 2131082.89421723 2106828.83001616 -43833.07738698
580 2099.44698923 158.62826951 2045202.35246481 2038916.22713589 2009733.33848871 -97103.42589774
590 2099.44698923 158.92816045 2171260.11173225 2136950.65331318 2213796.07922421 -76012.72502972
600 2099.44698923 159.57873145 1988815.25084667 2064547.23882210 1899534.55593129 -45467.18448560
610 2099.44698923 159.50865258 2049754.06123405 2069889.75134913 2090465.05875982 -40963.81343630
620 2099.44698923 159.78745155 2152348.88401416 2127130.79477845 2039719.72741800 42777.08695994
630 2099.44698923 159.90551789 2115732.61806693 1950425.56544216 2190330.03833968 -13058.24644582
640 2099.44698923 159.42170096 2186135.50351447 2047089.81106353 2289413.00341957 -60784.56805133
650 2099.44698923 159.83248676 2102640.88647593 1972624.08658535 2109129.15879938 1345.97127431
660 2099.44698923 160.50376214 2072388.66017460 2055598.16752663 2026658.38422727 -40393.08598701
670 2099.44698923 159.92829718 2140499.41157818 2135911.64099194 2165290.67452014 54636.74654970
680 2099.44698923 158.59703428 2107217.84677302 2108102.50636637 2100839.98021811 -35846.33681814
690 2099.44698923 158.48477025 2183962.69636986 2038478.99255395 2232613.69206016 -22771.05050831
700 2099.44698923 157.98999338 2011614.93035188 2002673.47411620 2042876.87744957 58785.27198415
710 2099.44698923 158.21664268 2052888.96604201 2044429.29475873 2062038.68142813 -84886.09851992
720 2099.44698923 158.39442312 2058242.37975492 2034719.15440237 2071729.00904775 -9656.94544818
730 2099.44698923 157.17416088 2183114.08548821 2158925.80399991 2132043.26183869 -68560.89609547
740 2099.44698923 158.66164418 2193412.57947841 2112837.71244929 2188924.40741452 -56488.33151046
750 2099.44698923 158.72645608 2161119.58583604 2324566.80226083 2138038.75456344 13350.09788114
760 2099.44698923 158.59867474 2149008.70287886 2194265.96809699 2200949.57739660 1880.60845347
770 2099.44698923 159.49954990 2149788.93603828 2010824.61372609 2280252.90311289 23923.67372087
780 2099.44698923 159.67639664 2183913.72036540 2162517.45788541 2254702.59842879 134673.13580633
790 2099.44698923 160.71378832 2043602.72084845 2054479.22925747 1984196.07401678 214015.86653313
800 2099.44698923 160.91232198 2092565.32592588 2003032.42225674 2235788.02852488 31650.54606652
810 2099.44698923 161.63321414 2047889.88013224 2072004.45639628 2059373.65385607 -1702.22463895
820 2099.44698923 162.24520455 2064955.26086342 2028404.03035472 2023299.66604281 8003.80555230
830 2099.44698923 163.07970284 2157965.58769279 2160433.75545833 1992719.63724949 -58753.25055796
840 2099.44698923 164.13307514 2108349.82558172 2126222.73090242 2074345.65922265 141203.56702628
850 2099.44698923 163.58897921 2124980.25816397 2074974.46927262 2193173.78419470 -17874.98737621
860 2099.44698923 163.27665679 2187002.75826118 2256330.94361026 2166964.86302942 -18989.26180806
870 2099.44698923 164.51540005 2107407.69462158 2073918.14250595 2107162.95154636 30827.72424166
880 2099.44698923 164.10672186 2154471.84254776 2195250.23761791 2080032.71650417 -4591.55795896
890 2099.44698923 164.06143929 2176879.83521276 2248323.18307434 2145853.06196154 90348.49797803
900 2099.44698923 163.60827225 2147204.89513714 2249400.39254043 2034569.63380404 167169.17299667
910 2099.44698923 164.93790861 2054025.23005727 1968472.35330877 1979661.90362856 -68563.88536464
920 2099.44698923 166.29541473 2023729.47638699 1928521.09208554 2095047.93031626 -28110.96355242
930 2099.44698923 165.38376540 2005509.33611302 2016850.47979621 1978191.40065113 63166.16252639
940 2099.44698923 165.18742183 2042471.32406495 2066187.99433120 2063598.75123361 -122960.27167999
950 2099.44698923 165.35133170 2122358.75653755 2255413.38109445 2077381.53196645 -17416.82023558
960 2099.44698923 165.39226558 2144161.69311772 2226921.45283105 2104845.62078326 70729.68856174
970 2099.44698923 162.55649409 2069825.80658622 2049266.42594066 2063701.28381580 25119.43372782
980 2099.44698923 162.88518815 2134270.73500595 2113574.94746581 2136194.67607560 26037.73961902
990 2099.44698923 163.00976218 2159422.64911170 2104849.75796234 2211598.45564661 -21920.57700420
1000 2099.44698923 162.83596289 2065630.19179701 2193344.37187055 2023288.18240067 -97151.62547102
1010 2099.44698923 163.33358555 2002526.02099950 1978688.76683461 1994523.50262481 1094.99309445
1020 2099.44698923 162.04141084 2142792.13475157 2208222.87913147 2057587.64422957 77120.03864538
1030 2099.44698923 163.32956061 1983498.77175312 1922306.05426510 1967687.73611403 120002.61993543
1040 2099.44698923 163.10271111 2088035.84845285 2196786.40881140 2011690.95043345 -21521.15715098
1050 2099.44698923 164.33647287 2084287.93394067 2022410.65037566 2076670.94839839 -86708.24712865
1060 2099.44698923 163.86843534 2114591.96730452 2107820.35745287 2151748.89671123 -94904.05108619
1070 2099.44698923 165.20802637 2042008.02555444 1993397.08350307 2094318.00962457 78331.62887870
1080 2099.44698923 165.23188447 2128923.69750126 2160709.40395676 2126106.64363119 120280.04615650
1090 2099.44698923 167.57241007 2143843.25578025 2104569.65120462 2157685.63230271 18700.73077155
1100 2099.44698923 166.64807993 2198354.09640677 2177240.87814150 2164011.11647135 13033.17080158
1110 2099.44698923 166.94200241 2092258.88874294 2056977.47716526 1955978.38628609 121031.94718237
1120 2099.44698923 166.87397149 2094535.09251905 2086838.06451348 2038797.70130841 109831.20222249
1130 2099.44698923 166.12251130 2088049.18984431 2001517.78884530 1984755.65934108 73058.72994508
1140 2099.44698923 166.91043238 2141792.57399273 2065155.47520206 2215690.35234565 -39886.40803164
1150 2099.44698923 167.03799787 2095750.22383180 2138735.99420760 2156857.17304417 94958.35142320
1160 2099.44698923 166.97525727 2004965.92899379 1988396.99953157 2006168.56732487 42671.15261257
1170 2099.44698923 166.55310678 2027074.18356455 1984223.45846272 2041369.80388526 -40661.04523153
1180 2099.44698923 167.97181533 2074999.31213186 2027674.79361219 2106829.48185000 104070.30951763
1190 2099.44698923 168.21386053 2090973.22745843 1990682.27831074 2166186.91681947 -24582.78185951
1200 2099.44698923 168.54278362 2147154.00339891 2082065.43213550 2146440.81399980 57643.32109855
1210 2099.44698923 169.23699104 2160734.83593810 2204801.25026444 2058030.71478285 -33620.46435103
1220 2099.44698923 170.20587022 2230460.75271153 2167263.94517412 2130784.30331233 -80334.47041995
1230 2099.44698923 170.16604005 2143880.03495935 2153822.42378582 2114075.77685298 8311.95484783
1240 2099.44698923 171.39291197 2007446.66719772 2127724.66448691 1868215.76503385 -116765.60385443
1250 2099.44698923 170.23495258 2038534.85831510 2037335.65317383 1975442.35596157 91397.77698128
1260 2099.44698923 169.09193097 2209176.34955061 2252245.01578506 2248697.39573206 26328.59070133
1270 2099.44698923 169.89985570 2119868.27512158 2128940.46599431 2116242.03749168 -75749.00482241
1280 2099.44698923 170.23514650 2107808.34141795 2057735.65889407 2139646.66826914 29749.04401380
1290 2099.44698923 169.76826371 2174426.84377477 2183961.81998105 2242789.88859446 10723.72888418
1300 2099.44698923 169.27761610 2047598.84820746 1951037.23596151 2117858.28247202 323.08172968
1310 2099.44698923 170.14685804 2119294.51504645 2068986.13494510 2166150.35212864 -4024.31568294
1320 2099.44698923 169.74125093 2001073.09927025 1945181.48769972 1998126.04759203 -32649.78876468
1330 2099.44698923 169.02215510 2011603.75975522 1942465.34199245 2058737.51538035 -60630.54851759
1340 2099.44698923 168.57063081 2072842.67847926 2202802.22114174 2058347.72724812 -4987.69582587
1350 2099.44698923 169.10027759 2056127.88700278 2056178.84686577 2044045.82792046 9348.12965725
1360 2099.44698923 168.22321405 2112741.64785852 2117722.13972351 2103676.92038474 24081.34487990
1370 2099.44698923 168.01755393 2146656.62206050 2230840.23455217 1982138.04290746 -18832.48306908
1380 2099.44698923 168.49870725 2102873.46758903 2166258.04406536 1905101.27793325 14076.32379449
1390 2099.44698923 169.89014533 2130458.83415028 2120542.50389561 2156011.49407052 57872.20182037
1400 2099.44698923 170.21977559 2162051.98438647 2128726.81209678 2297411.78091740 -16766.75673311
1410 2099.44698923 170.88865916 2139012.70670783 2029289.64803363 2256127.79572820 -27428.00312542
1420 2099.44698923 171.31707542 2139780.82242045 2017754.43734883 2116129.39562454 68656.11525540
1430 2099.44698923 170.87950692 2132693.73274778 2001418.89256954 2120476.11673786 -56876.11228861
1440 2099.44698923 171.41605383 2096747.14022203 2084126.02225864 2009825.02633636 51138.07084540
1450 2099.44698923 171.63394811 2002148.57328884 2094428.58204774 1872572.27483741 -4679.27249345
1460 2099.44698923 170.87319143 2104868.91824612 1870279.85828294 2205576.51992859 -86777.60789190
1470 2099.44698923 171.68183432 2050740.91392280 1982621.22145650 2081023.75094127 -30359.22321428
1480 2099.44698923 172.31952185 2029968.40300811 2091500.48558471 1987061.12628892 -28673.61798246
1490 2099.44698923 172.72654999 2015806.70092615 2170665.13172411 1917824.11107187 -136269.49346675
1500 2099.44698923 172.74621240 2119625.74327553 2072262.46905078 2158307.17358880 -122001.17562514
1510 2099.44698923 172.43175797 2025021.62842096 2138278.54547578 2016613.51583300 -3113.17236327
1520 2099.44698923 173.76560734 2086245.34966389 2146222.35110922 1990312.58930666 28645.89700817
1530 2099.44698923 173.84625471 2054904.02858711 2080536.96124998 2121751.25261245 46726.35878274
1540 2099.44698923 173.69548852 2104322.26862789 2100541.94538574 2106137.74771642 97069.07427794
1550 2099.44698923 174.06724858 2043248.64909562 2064583.41524137 1997613.90224292 -23901.36319085
1560 2099.44698923 173.65509023 2062020.11849317 2095966.96502768 2011129.21893939 49973.82559692
1570 2099.44698923 173.73233953 2110442.74551638 2040972.97918203 2088083.52836648 58066.00319028
1580 2099.44698923 174.15824991 2249324.06538751 2295427.11794586 2220866.32833585 -28412.67835234
1590 2099.44698923 173.30573218 2131767.95423187 2216129.07739097 2052659.38731552 23137.47595512
1600 2099.44698923 172.72929695 2116938.66565993 2178936.11155898 2048982.16011053 82394.22991963
1610 2099.44698923 172.15296060 1998233.83126826 2040185.12420581 1968167.63632379 23936.95053192
1620 2099.44698923 171.78948455 2152414.13419804 2293150.14141982 2130207.14363919 9303.80512387
1630 2099.44698923 173.54208079 2110770.09896524 2091468.36399856 2177837.94358217 -112832.55894423
1640 2099.44698923 171.58613702 2137095.65385743 2138919.34242325 2143803.19022173 71596.30417152
1650 2099.44698923 172.59161125 2054975.83175087 2027200.26235906 2051515.30522331 -98626.83537701
1660 2099.44698923 174.42608250 2201947.17163844 2270533.24109638 2177953.93655609 -25719.06563267
1670 2099.44698923 174.66017089 2148309.75058575 2313009.42982016 2165202.25022970 -56078.76717437
1680 2099.44698923 175.14391955 2119506.23744982 2313785.68284464 1948675.67571624 -65671.83117661
1690 2099.44698923 174.74621566 2064614.95221061 1969820.87842891 2034283.78401355 -33699.75936716
1700 2099.44698923 175.06756711 2121143.18685468 2118846.76690095 2101075.38531416 -65410.78949626
1710 2099.44698923 174.93836840 2157553.62663735 2078748.74844479 2241092.12410017 -99248.06396711
1720 2099.44698923 174.75954383 2135096.17101527 2151754.10137550 2105496.28391693 15735.88255104
1730 2099.44698923 174.70665761 2090663.10374303 2087382.48716571 2066603.23848964 -62561.61422170
1740 2099.44698923 174.94946799 2071015.66072468 2067936.79897042 2159646.05110541 -21512.37232692
1750 2099.44698923 176.16934558 2091190.48853221 2056239.74552910 2135595.26852427 7725.52732263
1760 2099.44698923 175.51860199 2135519.82681347 2087844.02472558 2234323.27975236 -58206.39587218
1770 2099.44698923 176.13886568 2304246.26706918 2217839.33620271 2395443.09690078 -45900.48633116
1780 2099.44698923 174.95943352 2230963.11916690 2234222.70897756 2216857.54982700 48384.05688975
1790 2099.44698923 176.21530782 2116227.42149087 1971914.91761226 2110891.38888720 -17885.94305469
1800 2099.44698923 175.31172147 2050795.36181012 2147202.34405391 2025012.04829417 129034.55172234
1810 2099.44698923 174.86106792 2127295.70212819 2068917.54048793 2114600.75029649 2298.74993755
1820 2099.44698923 176.10256053 2186133.74511351 2254937.78505788 2012259.29200567 -22789.95415623
1830 2099.44698923 176.96962552 2069069.42488062 2107761.47863282 2053605.82023978 50149.58010936
1840 2099.44698923 176.89106469 2082523.30428253 2116188.46643930 1988635.20682504 109173.27548498
1850 2099.44698923 176.68940424 2160078.36560926 2246847.66516451 2119802.87794220 -27176.11891060
1860 2099.44698923 177.33852498 1985355.93427484 2050239.74741773 2041071.65336007 7666.38361479
1870 2099.44698923 176.02103786 1998279.76276858 1895386.38390186 1973683.53661368 -17518.13009019
1880 2099.44698923 177.72821179 2032232.48551237 2199395.93553338 1933125.06558093 -12770.57946885
1890 2099.44698923 176.06512870 2055397.72529062 2160237.56713553 1896794.25883299 -62078.37232799
1900 2099.44698923 177.61304936 2141340.19826047 2140068.74805311 2082053.42480785 -41658.01008380
1910 2099.44698923 177.54858211 2139074.07700296 2205126.32227044 2173303.75398390 82589.93528196
1920 2099.44698923 177.98638560 2050837.55770902 2048454.09614426 2087208.10668847 -13898.23829272
1930 2099.44698923 178.93053376 2048451.40218711 1893347.24530875 2168389.36568868 49250.32625701
1940 2099.44698923 177.67065278 2003989.31997591 1961857.54065587 2030080.76278604 -6629.82955803
1950 2099.44698923 177.85891746 1988335.82805743 1967759.98325713 1907343.68480253 45814.50149073
1960 2099.44698923 177.62160576 2111910.66096559 2159786.98657515 2103028.53323572 51946.56425808
1970 2099.44698923 176.27935973 2127731.34314723 2178583.14275802 2056629.63951371 -87198.67992398
1980 2099.44698923 176.80499887 2156411.08886277 2172212.65624708 2155875.63215539 65355.23567098
1990 2099.44698923 178.35434641 2100169.69201692 2092393.03883065 2073013.15142734 47946.05896865
2000 2099.44698923 179.03920352 2085120.39659205 2119204.00544264 2038171.77865358 -4801.17973982
Loop time of 87.4745 on 1 procs for 2000 steps with 256 atoms
Performance: 3.951 ns/day, 6.075 hours/ns, 22.864 timesteps/s, 5.853 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 86.87 | 86.87 | 86.87 | 0.0 | 99.31
Neigh | 0.55118 | 0.55118 | 0.55118 | 0.0 | 0.63
Comm | 0.03131 | 0.03131 | 0.03131 | 0.0 | 0.04
Output | 0.0056033 | 0.0056033 | 0.0056033 | 0.0 | 0.01
Modify | 0.0070439 | 0.0070439 | 0.0070439 | 0.0 | 0.01
Other | | 0.008988 | | | 0.01
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1935 ave 1935 max 1935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 17836 ave 17836 max 17836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 35672 ave 35672 max 35672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 35672
Ave neighs/atom = 139.34375
Neighbor list builds = 397
Dangerous builds = 391
Total wall time: 0:01:27

358
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.energy_conservation.meam.sw.g++.4 Normal file
View File

@ -0,0 +1,358 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# bulk Ti lattice
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*1
variable yy equal 20*$y
variable yy equal 20*1
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
variable a equal 2.28806
variable covera equal 1.58111
variable sqrt3 equal sqrt(3.)
variable theta equal PI/2.
variable cos_theta equal round(cos(${theta}))
variable cos_theta equal round(cos(1.5707963267949))
variable sin_theta equal round(sin(${theta}))
variable sin_theta equal round(sin(1.5707963267949))
variable Dx equal 1.
variable Dy equal ${covera}
variable Dy equal 1.58111
variable Dz equal sqrt(3.)
lattice custom ${a} a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 ${sqrt3} 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 ${covera} basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 ${cos_theta} ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 ${sin_theta} orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -${sin_theta} ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 ${cos_theta} spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing ${Dx} ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 ${Dy} ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 ${Dz} origin 0.25 0.25 0.15
lattice custom 2.28806 a1 1 0 0 a2 0 1.73205080756888 0 a3 0 0 1.58111 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.833333 0.5 basis 0.0 0.333333 0.5 orient x 1 0 0 orient y 0 -0 1 orient z 0 -1 -0 spacing 1 1.58111 1.73205080756888 origin 0.25 0.25 0.15
Lattice spacing in x,y,z = 2.28806 3.6176745 3.9630362
variable Xlo equal -round(9./(${a}*${Dx}))
variable Xlo equal -round(9./(2.28806*${Dx}))
variable Xlo equal -round(9./(2.28806*1))
variable Xhi equal round(9./(${a}*${Dx}))
variable Xhi equal round(9./(2.28806*${Dx}))
variable Xhi equal round(9./(2.28806*1))
variable Ylo equal -round(9./(${a}*${Dy}))
variable Ylo equal -round(9./(2.28806*${Dy}))
variable Ylo equal -round(9./(2.28806*1.58111))
variable Yhi equal round(9./(${a}*${Dy}))
variable Yhi equal round(9./(2.28806*${Dy}))
variable Yhi equal round(9./(2.28806*1.58111))
variable Zlo equal -round(3./(${a}*${Dz}))
variable Zlo equal -round(3./(2.28806*${Dz}))
variable Zlo equal -round(3./(2.28806*1.73205080756888))
variable Zhi equal round(3./(${a}*${Dz}))
variable Zhi equal round(3./(2.28806*${Dz}))
variable Zhi equal round(3./(2.28806*1.73205080756888))
region box prism ${Xlo} ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 ${Xhi} ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 ${Ylo} ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 ${Yhi} ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 2 ${Zlo} ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 2 -1 ${Zhi} 0.0 0.0 0.0
region box prism -4 4 -2 2 -1 1 0.0 0.0 0.0
boundary p p p
create_box 1 box
Created triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 256 atoms
using lattice units in triclinic box = (-9.15224 -7.2353491 -3.9630362) to (9.15224 7.2353491 3.9630362) with tilt (0 0 0)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
velocity all create 300.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
thermo 1
thermo_style custom step vol etotal press pxx pyy pxz
thermo_modify format 2 %14.8f
thermo_modify format 3 %14.8f
thermo_modify format 4 %14.8f
thermo_modify format 5 %14.8f
thermo_modify format 6 %14.8f
thermo_modify format 7 %14.8f
timestep 0.002
thermo 10
run 2000
Neighbor list info ...
update: every = 1 steps, delay = 5 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 6 5 3
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.858 | 3.858 | 3.858 Mbytes
Step Volume TotEng Press Pxx Pyy Pxz
0 2099.44698923 141.95084453 2770269.20500732 1849461.67282887 4612443.51948808 -200.92314181
10 2099.44698923 136.33077653 1958557.36795408 2434513.67914763 1325202.13170667 -68176.03310424
20 2099.44698923 140.14870590 2034227.20290596 2181759.00797869 1957240.30079099 -24556.64622746
30 2099.44698923 141.93445362 2143757.61334881 2130997.29062662 2194778.91443186 -2919.77630181
40 2099.44698923 142.77365516 2147955.66088040 2109635.72653706 2156587.62644742 -14244.60118813
50 2099.44698923 142.87043233 2033334.38628833 1937442.59449175 2075504.44619994 37419.59959355
60 2099.44698923 142.38830676 2138363.39987169 2004531.45133575 2210079.04632873 -163393.77296846
70 2099.44698923 142.29741561 2074195.97510078 2006685.04815312 2111763.84115463 77094.68966760
80 2099.44698923 142.49220468 2123101.40630225 2047646.63928832 2197988.27561440 -18271.98124070
90 2099.44698923 142.67434162 2223896.82123525 2253076.13758849 2250603.62272579 -114786.38067492
100 2099.44698923 144.11596935 2221059.47057347 2166972.05033401 2124132.88129360 14103.01464350
110 2099.44698923 144.59582155 2178294.89836371 2136419.99948096 2293362.65354383 83796.79380109
120 2099.44698923 145.31467921 2088728.12433774 2073042.17194525 2099497.34358516 18785.33874898
130 2099.44698923 145.06214272 2057214.50998047 1975241.78773798 2142250.09661757 12591.75358550
140 2099.44698923 146.28976141 2096554.50714041 2077376.79791019 2142990.52214906 -16791.54385812
150 2099.44698923 144.80731478 2087150.62683918 2191868.17773523 2168208.12598483 -14365.74223176
160 2099.44698923 145.18230266 2159234.15408580 2119660.90519269 2188266.39986483 -80465.21876555
170 2099.44698923 145.79888252 2017869.97022458 2064331.05014382 1942513.99621364 25331.49140276
180 2099.44698923 146.27160994 2130307.51823101 2094999.32517748 2178097.30498862 62391.17754372
190 2099.44698923 146.32542554 2124318.95029165 2214623.23659909 2082878.63036191 14551.70875737
200 2099.44698923 145.73872298 2042854.40973869 2024038.60437399 1915826.45551365 -71026.91764224
210 2099.44698923 145.76568225 2092101.45554806 1983388.98993370 2303152.68801411 -73909.73010597
220 2099.44698923 146.64904419 2090212.89038279 2042185.53538746 2115055.60532560 -153112.29584318
230 2099.44698923 147.09053340 2084690.04858681 2031410.13404116 2211340.69045831 77369.53366492
240 2099.44698923 147.67271853 2183052.86060754 2223423.96234103 2134816.50040790 -28488.09896454
250 2099.44698923 148.33439298 2147377.33501386 2130068.16925358 2202199.30403281 -69590.71932265
260 2099.44698923 147.93766985 1960315.29017707 1885818.49153399 1963070.63466385 -304.74207464
270 2099.44698923 148.42074323 2136915.72369958 2002301.03150437 2181853.47259660 32891.51187756
280 2099.44698923 148.83182039 2113177.87179107 2106572.69813513 2025541.98226176 43884.75263681
290 2099.44698923 149.84123587 2066057.87938847 2120536.41652421 2036036.27802384 -7753.03550030
300 2099.44698923 149.93519488 2082917.77052997 2215396.92339865 1930080.36365132 53283.89373792
310 2099.44698923 150.75843446 2092470.86960937 2117852.59481063 2136827.27534212 -1569.53945649
320 2099.44698923 151.20710387 2058465.58471811 2080842.80934031 2044743.13738705 -50352.29022320
330 2099.44698923 152.02079947 2082586.16120456 2077785.24127540 2080243.44467767 -23505.10974102
340 2099.44698923 151.94256411 2138640.79109189 2205134.92688846 2073382.51330172 -6346.14896403
350 2099.44698923 153.35120137 2049296.08564107 2048099.01481015 2015276.01240142 50311.76483843
360 2099.44698923 152.18557005 2179623.03566902 2166151.50942126 2166314.82981672 -9944.36477934
370 2099.44698923 153.13753244 2077401.52438283 2112096.89379137 1950942.85039910 47066.87229881
380 2099.44698923 153.08647659 2176530.90642283 2261131.27063450 2157678.11405844 -24995.41302255
390 2099.44698923 155.24509173 2033974.69202180 2115192.39498879 1952897.09183643 6715.22283440
400 2099.44698923 154.20793035 2025032.28456425 2141991.33897200 1914474.96773135 62202.43565548
410 2099.44698923 154.94234461 1996133.65762731 1974020.15046901 1996940.07884260 239.74906146
420 2099.44698923 154.99405444 2064983.96082068 1918497.27779035 2158170.05680229 5085.80305921
430 2099.44698923 153.91000310 2207981.74818522 2278997.68895500 2247746.90343778 60886.21505091
440 2099.44698923 153.52617582 2093267.92694548 2111990.93489840 2002795.19296691 35059.46041020
450 2099.44698923 153.14138095 2095959.88265135 2028364.62675497 2182407.21039516 64933.12797967
460 2099.44698923 153.25625074 1980636.76405223 1956318.99832973 2042506.35203898 -87295.45961447
470 2099.44698923 153.32728915 2120132.83496282 2083262.56294551 2085135.52248661 6129.44292274
480 2099.44698923 153.73432577 2140771.27971295 2241489.04786541 2050362.67696813 20490.93815606
490 2099.44698923 154.27692159 2076056.78527870 2040574.26951869 2135225.80445834 -76411.31637446
500 2099.44698923 156.07088715 2099340.68853421 1926544.45359856 2231296.56154476 100291.40590457
510 2099.44698923 156.50466217 1949722.86446108 2068961.44409942 1847132.64447129 -47563.38576439
520 2099.44698923 157.05444228 2093777.44522219 2146198.75329716 2133612.82068735 74969.01818818
530 2099.44698923 157.57378530 2104527.31449801 2132478.65376551 2075541.58207682 -58484.97078342
540 2099.44698923 158.67711066 2117188.11928639 2116620.04542569 2078118.06326940 -108065.99501862
550 2099.44698923 158.95061927 2059377.86870272 1980498.41740832 2058363.35302214 12860.84028312
560 2099.44698923 159.98958129 2057666.66056769 1977984.93347153 2065185.53088059 54024.15044033
570 2099.44698923 159.82938743 2209283.92932835 2141727.76739869 2253168.42037035 57168.07730734
580 2099.44698923 160.16097815 2201221.88679673 2178123.88556475 2142749.26527583 61567.91933711
590 2099.44698923 160.68461330 2108521.35182808 2068005.82535371 2185032.97221020 18721.18664771
600 2099.44698923 162.32439834 2129658.75091172 2255216.70574375 2108837.41922890 -13836.98391707
610 2099.44698923 161.59493385 2042649.48307440 2167095.12527293 2002424.40351622 184496.43659287
620 2099.44698923 163.37579126 2001720.22385182 2017646.37774617 1944251.06205451 5419.38585783
630 2099.44698923 163.86255768 2035965.35070677 2019766.48485032 2054473.72390425 78943.70494537
640 2099.44698923 164.98964955 2096345.18453820 2085572.52441868 2158684.02722136 -73211.90304728
650 2099.44698923 166.09574825 2080338.54888102 2184763.88334292 1977847.56719280 -21877.95251008
660 2099.44698923 166.78470666 2103943.86876853 2113693.33900541 2067018.12566842 83968.90841454
670 2099.44698923 168.09772723 2133099.93439815 2136351.76181019 2158481.71726508 -13313.79163956
680 2099.44698923 168.24486649 2177430.99825555 2265167.61894202 2206396.90534117 43649.68119869
690 2099.44698923 168.72695149 2114640.72766706 2176606.84595468 2112852.32216747 -75135.50538539
700 2099.44698923 167.88257187 2093408.75342694 2138094.39377127 2136613.02658061 -105002.78835751
710 2099.44698923 167.75634361 2066538.30122824 2117042.11369722 2127053.06679536 43149.64771756
720 2099.44698923 166.58946581 2094309.01759666 2239754.30443212 2029625.35996886 63112.03159431
730 2099.44698923 166.82458260 2212387.31017953 2069677.20132766 2273089.95568754 55495.81333102
740 2099.44698923 165.48101689 2050482.40780946 2002755.12864853 2069356.08081930 31111.46287971
750 2099.44698923 164.93065730 2031821.24315826 2057364.08940015 2006846.06214236 -29235.03231362
760 2099.44698923 167.55334963 1956078.10396709 2100602.68410714 1868246.34151222 111746.57194698
770 2099.44698923 168.39695806 2093927.12967641 2222911.23544807 2073684.13756695 724.78522119
780 2099.44698923 169.13741803 2113405.67294323 2068943.63268828 2070131.17337881 58270.15640700
790 2099.44698923 170.04126917 2143676.56520640 2154078.81069506 2157484.50342236 -67208.32065598
800 2099.44698923 169.64262536 2065164.88027578 2111627.03908384 1990069.70409840 34729.31604813
810 2099.44698923 169.41046921 2169019.00995649 2167980.87124621 2088519.19924936 -28164.20673609
820 2099.44698923 169.72002206 2080619.87196088 2075250.46004936 2042072.67460314 15273.05819778
830 2099.44698923 168.53873423 2065563.35937253 1991308.28805170 1970436.12373027 -63515.73878227
840 2099.44698923 168.54739036 2021834.03528846 2087060.85031056 1981829.55302620 16779.62572767
850 2099.44698923 168.51806378 2077676.80287660 2099539.89217897 2068485.82426508 -20594.45539048
860 2099.44698923 169.42743177 2168918.18054087 2202438.58356645 2152716.31762359 59460.58545828
870 2099.44698923 169.63322914 2061736.66634498 1980693.36799158 2132979.60310993 -37772.34868626
880 2099.44698923 170.45624301 2009837.80636729 2121542.80739179 1949004.88748920 -10569.30134754
890 2099.44698923 170.05134939 2074999.66359348 2058354.44538595 2031538.22061471 -1098.08337167
900 2099.44698923 170.39823643 2023743.91293888 2065075.43855655 1888090.02912076 -24388.48521299
910 2099.44698923 170.10840165 2085537.50942836 2123843.89641577 1979450.97260904 24753.91443210
920 2099.44698923 169.64353649 2234137.39358437 2276401.74080511 2251997.23944103 69168.09287445
930 2099.44698923 169.65172782 2164960.57659674 2183724.92657521 2277670.21140181 -16283.03733563
940 2099.44698923 170.08880747 2090003.76690355 2067828.18872791 1985947.38749894 -46636.99641670
950 2099.44698923 170.10007209 2085402.12059787 2025904.51670662 2095090.70767771 4379.16540136
960 2099.44698923 169.73573512 2048079.93547907 2029177.27482456 2032824.42395356 -99414.52445129
970 2099.44698923 170.31381484 2134456.66727564 2197574.05808945 2019238.01927594 -49549.03174338
980 2099.44698923 169.93519776 2095954.63135218 2006353.81451560 2070522.72050992 -39132.35656027
990 2099.44698923 169.34251918 2199062.30496746 2271036.01203706 2183327.57703514 -12844.02372210
1000 2099.44698923 169.48687415 2133326.89156077 2091816.27216882 2180286.39851527 -75399.94945963
1010 2099.44698923 170.82350573 1989902.33773568 2028929.33762507 2036582.25869336 -44608.81790749
1020 2099.44698923 170.84747681 2084632.19843771 2021815.40481851 2097936.17779968 -165369.94483763
1030 2099.44698923 171.54476258 2018445.33556223 2094290.99720047 1946071.93982764 -21803.48278964
1040 2099.44698923 170.99760502 2029574.74922255 2214950.59772551 1945582.19689447 -28710.05219034
1050 2099.44698923 170.56722349 2063671.86609354 2118277.87264438 2086683.51900413 35592.64787016
1060 2099.44698923 170.59287723 2041724.19959460 2062581.88529502 2035727.52314494 -68477.97740981
1070 2099.44698923 170.13946667 2192629.11966175 2116615.52455925 2296794.72323925 -34991.37146033
1080 2099.44698923 172.87529380 2149730.17272026 2040105.19448616 2231481.55462672 45737.31876660
1090 2099.44698923 171.20364854 2083584.52864307 2112147.15201636 1998850.01081652 3200.57225716
1100 2099.44698923 171.50476579 2081337.93949053 2054132.14557166 2166032.32990495 -34611.36323903
1110 2099.44698923 171.90824343 2089307.49552335 2247881.94275032 2011426.31741397 14576.63768600
1120 2099.44698923 172.25088483 2063628.89443849 2053413.64751150 2155708.69873172 53699.83197868
1130 2099.44698923 172.38420434 1991980.43457435 1823251.04716316 2062780.45114367 -39549.68532630
1140 2099.44698923 171.67950744 2066090.70415195 2046701.45141799 2072480.35141349 -74241.43210986
1150 2099.44698923 172.12462187 2232941.24495134 2156737.69824729 2145649.92620578 -90151.62227620
1160 2099.44698923 171.49345713 2149050.24782392 2111295.40229876 2203788.85730169 -21425.17562664
1170 2099.44698923 171.83692785 2201463.23729260 2254046.18487087 2177098.24205543 -17688.96202730
1180 2099.44698923 171.43986922 2110772.36087741 2145739.40907083 2047614.87737060 92836.89385806
1190 2099.44698923 171.14848097 2041119.42935063 2130166.00006299 2059314.49297379 90208.80245296
1200 2099.44698923 171.36963554 2179266.39788619 2063457.39606718 2189401.19839767 22141.39924508
1210 2099.44698923 171.80750357 1924170.37877623 1945481.29732699 1954748.86597811 -76304.95736616
1220 2099.44698923 172.05238913 2141810.39744510 2147322.16942218 2200151.36662525 -21661.22046509
1230 2099.44698923 171.78318896 2154770.75408916 2112201.90659765 2273875.57663187 18529.59737738
1240 2099.44698923 171.35501083 2107890.84800784 2020481.33894440 2109883.32491750 105381.78833375
1250 2099.44698923 171.71004214 2131647.84119830 2151633.05980958 2172132.65907743 -24262.43925874
1260 2099.44698923 172.17944019 2104710.85583154 2158298.46676372 2130718.57687986 -74167.97780886
1270 2099.44698923 172.54761160 2140613.17108652 2115524.34821467 2126506.52770184 -24940.53667261
1280 2099.44698923 172.36339235 2131165.68857122 2265292.19169999 2033148.35594061 14792.54023895
1290 2099.44698923 173.42115526 2070661.22690686 2057558.28813101 2043061.03862416 -1147.39397721
1300 2099.44698923 174.96700175 2072967.34306906 2086703.15381836 2115266.22191057 -67044.63677982
1310 2099.44698923 174.32214526 2114128.59800533 2296589.88547422 2120132.87143706 -10053.80397222
1320 2099.44698923 174.07488369 2094733.18033420 2288570.30316642 1886973.34036496 -7624.31666344
1330 2099.44698923 174.14081857 2054002.75737855 2043024.56299698 1980352.82207606 38082.21837472
1340 2099.44698923 174.44448628 2146110.57233536 2006897.66099683 2353526.85138498 1845.17188917
1350 2099.44698923 174.26050316 2067640.85320447 2042269.70351348 2102899.65941103 935.96506377
1360 2099.44698923 173.41789387 2105826.14191650 1957621.65740587 2113434.96213294 -1593.27453063
1370 2099.44698923 173.56664806 2110605.26694222 2013940.07851993 2263410.69847703 -5821.83237962
1380 2099.44698923 172.70926745 2042199.77048932 1951818.49387308 2128108.84971520 -45902.67058051
1390 2099.44698923 173.65625526 2068380.32868558 2098411.52394074 2069382.21969995 151610.90112468
1400 2099.44698923 173.51143155 2062083.12922013 2185832.37348186 1989032.62429768 54926.04975943
1410 2099.44698923 173.23776142 1981127.69673906 1932984.57828776 2009293.46935347 -76708.98909099
1420 2099.44698923 173.69761030 2052551.86933827 2107563.25923553 2004221.09453001 -30196.45713548
1430 2099.44698923 174.77951933 2135434.58625306 2287794.44873385 2046081.57095985 93715.56587209
1440 2099.44698923 175.67169721 2205290.10088562 2072224.20302976 2324594.54182998 -20686.42486096
1450 2099.44698923 175.61017967 1998257.13691418 2025275.29726561 1908655.16608979 -9137.30197868
1460 2099.44698923 175.62751666 2108281.48158657 2268201.50212491 2002166.71928430 -47876.82808168
1470 2099.44698923 176.32747741 2068341.81120988 2169060.31184338 1973109.01553375 19303.11213974
1480 2099.44698923 176.80835043 2155978.37584214 2127187.86678842 2070794.15663023 39673.46729758
1490 2099.44698923 176.68600312 2188375.53504290 2214120.65526451 2143507.55431161 -15450.93004132
1500 2099.44698923 175.95439027 2196734.95687277 2063680.16153168 2087897.63402475 46146.47936932
1510 2099.44698923 176.59389327 2214808.58570938 2263169.33823512 2192735.62652153 82692.55815937
1520 2099.44698923 176.81459600 2194061.07326721 2307317.95831739 2175242.78474272 14234.88141123
1530 2099.44698923 176.14186084 2038022.96668928 1992560.99505316 1976025.34251725 -9561.47418230
1540 2099.44698923 177.31255795 2111285.62505891 2128477.33042665 2094775.66599865 26291.03755390
1550 2099.44698923 176.59310516 2028958.17010471 1990850.62479476 2013911.33748573 -51018.07014661
1560 2099.44698923 177.25980003 2060023.49684308 1884587.55623812 2203209.02135071 -24227.86371422
1570 2099.44698923 177.96596469 2119057.76915053 2132714.80244730 2219978.73213703 -352.38965594
1580 2099.44698923 178.23677016 2064142.10284053 2100436.85231675 2025755.63007039 -89016.74049091
1590 2099.44698923 178.33755236 1947341.75252989 2020192.30770521 1923076.76132373 -26002.67230389
1600 2099.44698923 178.68654816 2040369.68757767 2037218.04877919 2028260.71766489 -19050.81509039
1610 2099.44698923 178.19316594 2084552.32522467 1875696.40565339 2243397.33065995 -2783.52949821
1620 2099.44698923 178.28134269 2056036.48547021 1969899.65784729 2114989.05392182 -1446.54950096
1630 2099.44698923 178.65355420 2115000.46787731 2153834.84690233 2072610.10254879 -21736.36969780
1640 2099.44698923 178.24403128 2250722.24195341 2277057.14959255 2228121.11622471 63931.70975535
1650 2099.44698923 177.73825100 2099649.19640850 2008291.08587733 2071737.23869837 130856.05736624
1660 2099.44698923 179.68875956 2127045.49498063 2085469.61636844 2161913.10918650 -92135.00919330
1670 2099.44698923 180.55667528 2117138.02120286 2006310.67581445 2082456.52824916 47887.64051450
1680 2099.44698923 180.15098109 2015779.33825653 2099869.66490391 2037307.72370856 41560.65057812
1690 2099.44698923 180.42109290 2262229.92431387 2258761.94898087 2341517.28325773 53023.80831488
1700 2099.44698923 181.56939092 2114686.40385640 2097597.73379938 2132519.12433336 62470.03252217
1710 2099.44698923 180.98182439 2065877.56538358 2281583.18164739 2077258.92485377 8789.60953698
1720 2099.44698923 181.41524316 1997790.49045740 2047811.03731431 1977660.27131616 -76379.39820525
1730 2099.44698923 181.63682243 2138474.99043751 2052821.96948618 2111663.29888867 70732.70136485
1740 2099.44698923 181.96706425 2054876.16085657 1966286.78681424 2057213.42676826 154877.46214825
1750 2099.44698923 182.81511610 2081932.57032860 2112012.42831332 2005270.08980726 -10253.46244491
1760 2099.44698923 183.06182876 2200930.45658851 2193591.81463303 2186817.29571545 9978.14195706
1770 2099.44698923 184.91597257 2093311.91291331 1965812.59350085 2097015.30431495 -53485.96082421
1780 2099.44698923 185.08232021 2121914.90835911 2227211.58912185 2073045.88229770 26683.73843320
1790 2099.44698923 185.28232055 2084197.80125133 1973875.44420362 2163718.71991542 -46212.17839489
1800 2099.44698923 185.67230653 2202772.92720025 2231278.85930786 2202116.33033863 93922.81855164
1810 2099.44698923 186.00699005 2025311.94422202 1929914.82161287 2004651.03282933 45831.40733013
1820 2099.44698923 186.76479513 2090999.00961502 2062440.54869736 2087485.68028575 33359.93090504
1830 2099.44698923 187.05713571 2200161.44946354 2187538.91054014 2304238.85283624 26162.52419947
1840 2099.44698923 187.58901882 2227788.20015121 2249069.52962622 2254780.80333135 -8762.36414918
1850 2099.44698923 186.63439733 2172173.01566150 2141141.66305651 2188629.16983593 24313.70378564
1860 2099.44698923 188.36787481 1961951.45072486 1940210.41410906 2006017.60063594 -67305.37519965
1870 2099.44698923 188.97218212 2127178.58310921 2158313.32964119 2131957.97270859 -40213.63788732
1880 2099.44698923 189.95480856 2141144.81592369 2110009.41058336 2120085.79594045 41233.52980757
1890 2099.44698923 189.22730061 2043840.92109624 1943260.70053470 2103168.13459172 14070.23811626
1900 2099.44698923 189.25656120 2080009.67344227 2141461.82739822 2079257.96745045 -67277.73514984
1910 2099.44698923 189.16855131 2123973.74132399 2120146.48814410 2102974.69016021 -2673.27986638
1920 2099.44698923 189.33300276 2196517.67242417 2196136.58039203 2191634.77825607 -106683.89497667
1930 2099.44698923 188.58320256 2178459.38085402 2132538.12243911 2300002.16927822 10933.93690736
1940 2099.44698923 189.59058205 2064758.18861534 2070253.67242576 2025795.57085788 -58258.80016159
1950 2099.44698923 189.57443060 1996923.95326398 1940312.62789113 1993752.77815092 22515.45323057
1960 2099.44698923 189.76615980 2052226.50766685 1974462.07517601 2026126.48403509 72921.02414418
1970 2099.44698923 188.93101937 2098087.79388731 1984823.25032871 2032812.88451735 8831.42414509
1980 2099.44698923 190.01913472 2077315.15545458 2128505.04892891 1948582.72343352 -17966.59527282
1990 2099.44698923 189.64331329 2082677.33328836 2093835.38708313 2100543.87539013 15349.01438063
2000 2099.44698923 189.34400614 2075903.58615841 1915030.35717156 2221241.93206397 -69239.70900251
Loop time of 23.2962 on 4 procs for 2000 steps with 256 atoms
Performance: 14.835 ns/day, 1.618 hours/ns, 85.851 timesteps/s, 21.978 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.099 | 23.099 | 23.1 | 0.0 | 99.15
Neigh | 0.1338 | 0.13473 | 0.13581 | 0.2 | 0.58
Comm | 0.046095 | 0.047331 | 0.048475 | 0.5 | 0.20
Output | 0.0056511 | 0.0059203 | 0.0067023 | 0.6 | 0.03
Modify | 0.0025324 | 0.0026458 | 0.0028537 | 0.2 | 0.01
Other | | 0.006341 | | | 0.03
Nlocal: 64 ave 66 max 61 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 1075.75 ave 1093 max 1064 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs: 4453.5 ave 4642 max 4225 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs: 8907 ave 9266 max 8455 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 35628
Ave neighs/atom = 139.17188
Neighbor list builds = 396
Dangerous builds = 386
Total wall time: 0:00:23

91
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.1 Normal file
View File

@ -0,0 +1,91 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147029
Lattice spacing in x,y,z = 4.147029 4.147029 4.147029
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -19.169864 0 -19.169864 -239.58594
Loop time of 1.97e-06 on 1 procs for 0 steps with 4 atoms
152.3% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.97e-06 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 172 ave 172 max 172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 344 ave 344 max 344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 344
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.79246596281897 eV/atom
print "Reference cohesive energy: -4.792 eV/atom"
Reference cohesive energy: -4.792 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

91
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.fcc.g++.4 Normal file
View File

@ -0,0 +1,91 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti fcc phase
units metal
boundary p p p
atom_style atomic
lattice fcc 4.147029
Lattice spacing in x,y,z = 4.147029 4.147029 4.147029
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -19.169864 0 -19.169864 -239.58594
Loop time of 3.42925e-06 on 4 procs for 0 steps with 4 atoms
87.5% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.429e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 287 ave 287 max 287 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 43 ave 43 max 43 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 86 ave 86 max 86 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 344
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.79246596281896 eV/atom
print "Reference cohesive energy: -4.792 eV/atom"
Reference cohesive energy: -4.792 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

91
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.1 Normal file
View File

@ -0,0 +1,91 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti omega phase (hexagonal)
units metal
boundary p p p
atom_style atomic
lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0
Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 2 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.734 | 3.734 | 3.734 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8.8695224 0 -8.8695224 262.05359
Loop time of 1.196e-06 on 1 procs for 0 steps with 2 atoms
167.2% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.196e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 352 ave 352 max 352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 94 ave 94 max 94 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 188 ave 188 max 188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 188
Ave neighs/atom = 94
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.43476118506642 eV/atom
print "Reference cohesive energy: -4.435 eV/atom"
Reference cohesive energy: -4.435 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

92
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.hexagonal.g++.4 Normal file
View File

@ -0,0 +1,92 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti omega phase (hexagonal)
units metal
boundary p p p
atom_style atomic
lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0
Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 1 2 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966)
Per MPI rank memory allocation (min/avg/max) = 3.773 | 3.773 | 3.773 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8.8695224 0 -8.8695224 262.05359
Loop time of 8.48775e-06 on 4 procs for 0 steps with 2 atoms
82.5% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 8.488e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 287.5 ave 288 max 287 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 23.5 ave 47 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 47 ave 94 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 188
Ave neighs/atom = 94
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.43476118506641 eV/atom
print "Reference cohesive energy: -4.435 eV/atom"
Reference cohesive energy: -4.435 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

90
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.1 Normal file
View File

@ -0,0 +1,90 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti omega phase
units metal
boundary p p p
atom_style atomic
lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5
Lattice spacing in x,y,z = 4.6064061 7.9785257 2.8145141
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 6 atoms
using lattice units in orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 3 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.843 | 3.843 | 3.843 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -29.016539 0 -29.016539 103.20055
Loop time of 1.858e-06 on 1 procs for 0 steps with 6 atoms
107.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.858e-06 | | |100.00
Nlocal: 6 ave 6 max 6 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 510 ave 510 max 510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 306 ave 306 max 306 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 612 ave 612 max 612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 612
Ave neighs/atom = 102
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.8360898853642 eV/atom
print "Reference cohesive energy: -4.836 eV/atom"
Reference cohesive energy: -4.836 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 omega.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

90
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.omega.g++.4 Normal file
View File

@ -0,0 +1,90 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti omega phase
units metal
boundary p p p
atom_style atomic
lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5
Lattice spacing in x,y,z = 4.6064061 7.9785257 2.8145141
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 6 atoms
using lattice units in orthogonal box = (0 0 0) to (4.6064061 7.9785257 2.8145141)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 2 3 1
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.74 | 3.74 | 3.74 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -29.016539 0 -29.016539 103.20055
Loop time of 9.049e-06 on 4 procs for 0 steps with 6 atoms
77.4% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.049e-06 | | |100.00
Nlocal: 1.5 ave 2 max 1 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 374.5 ave 375 max 374 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 76.5 ave 104 max 49 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 153 ave 206 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 612
Ave neighs/atom = 102
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.8360898853642 eV/atom
print "Reference cohesive energy: -4.836 eV/atom"
Reference cohesive energy: -4.836 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 omega.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

89
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.1 Normal file
View File

@ -0,0 +1,89 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 1 by 1 MPI processor grid
create_atoms 1 single 0 0 0 units box
Created 1 atoms
using box units in orthogonal box = (-100 -100 -100) to (100 100 100)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 54 54 54
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.948 | 3.948 | 3.948 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 1.424e-06 on 1 procs for 0 steps with 1 atoms
70.2% 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 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.424e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: 0 eV/atom
print "Reference cohesive energy: 0 eV/atom"
Reference cohesive energy: 0 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

89
examples/PACKAGES/meam_sw_spline/Ti/log.17Dec2022.single_atom.g++.4 Normal file
View File

@ -0,0 +1,89 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Ti single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 2 by 2 MPI processor grid
create_atoms 1 single 0 0 0 units box
Created 1 atoms
using box units in orthogonal box = (-100 -100 -100) to (100 100 100)
create_atoms CPU = 0.000 seconds
pair_style meam/sw/spline
pair_coeff * * Ti.meam.sw.spline Ti
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7.5
ghost atom cutoff = 7.5
binsize = 3.75, bins = 54 54 54
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam/sw/spline, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam/sw/spline, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 1.05 | 1.644 | 3.425 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 3.81e-06 on 4 procs for 0 steps with 1 atoms
85.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.81e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0.75 ave 1 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "===================================================="
====================================================
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: 0 eV/atom
print "Reference cohesive energy: 0 eV/atom"
Reference cohesive energy: 0 eV/atom
print "===================================================="
====================================================
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
Total wall time: 0:00:00

27
examples/PACKAGES/meam_sw_spline/Ti/omega.in
View File

@ -1,27 +0,0 @@
# Ti omega phase
units metal
boundary p p p
atom_style atomic
lattice custom 4.6064061 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.611 basis 0 0 0 basis 0.3333333 0.66666666 0.5 basis 0.6666666 0.3333333 0.5
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: -4.836 eV/atom"
print "===================================================="
#dump 1 all custom 1 omega.dump id type x y z fx fy fz
#run 0

27
examples/PACKAGES/meam_sw_spline/Ti/single_atom.in
View File

@ -1,27 +0,0 @@
# Ti single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0

1
examples/README
View File

@ -78,6 +78,7 @@ flow: Couette and Poiseuille flow in a 2d channel
friction: frictional contact of spherical asperities between 2d surfaces
gjf: use of fix langevin Gronbech-Jensen/Farago option
granregion: use of fix wall/region/gran as boundary on granular particles
grid use of commands which overlay grids on the simulation domain
hugoniostat: Hugoniostat shock dynamics
hyper: global and local hyperdynamics of diffusion on Pt surface
indent: spherical indenter into a 2d solid

23
examples/grid/README Normal file
View File

@ -0,0 +1,23 @@
These input scripts illustrate the use of several commands that
overlay grids on the simulation domain.
fix ave/grid
compute property/grid
dump grid
dump grid/vtk
The in.grid.2d and in.grid.3d scripts model simple Lennard Jones
liquids. The in.sph script models SPH water flowing over a dam. All
the scripts use dynamic load balancing to illustrate that the grid
cells can be dynamically partitioned across processors similar to how
particles are.
To produce output dump files and image files, you will need to
uncomment the various "dump" commands that produce them. The images
show processor subdomains as well as the background grid, colored by
particle counts in each grid cell.

31424
examples/grid/data.sph Normal file
View File

File diff suppressed because it is too large Load Diff

52
examples/grid/in.grid.2d Normal file
View File

@ -0,0 +1,52 @@
# 2d Lennard-Jones melt
units lj
atom_style atomic
dimension 2
lattice sq 0.5
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
fix 2 all enforce2d
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 10 10 100 10 10 1 vx vy
# dump grid
compute ave all property/grid 10 10 1 id ix iy
#dump ave all grid 100 tmp.dump.2d &
# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify ave sort 1
#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count
#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2]
#dump 10 all image 100 tmp.image.*.2d.png type type &
# zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 &
# subbox yes 0.01
# run
thermo 100
run 500

50
examples/grid/in.grid.3d Normal file
View File

@ -0,0 +1,50 @@
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 10 10 100 5 5 5 vx vy vz
# dump grid
compute ave all property/grid 5 5 5 id ix iy
#dump ave all grid 100 tmp.dump.3d &
# c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify ave sort 1
#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count
#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*]
#dump 10 all image 100 tmp.image.*.3d.png type type &
# grid f_ave:grid:count view 60 -30 shiny 0.0 &
# subbox yes 0.01
# run
thermo 100
run 500

112
examples/grid/in.sph Normal file
View File

@ -0,0 +1,112 @@
# SPH water over dam
atom_style sph
dimension 2
newton on
boundary s s p
units lj
read_data data.sph
# upper limit of timestep based on CFL-like criterion
# roughly estimate number of timesteps needed for 7.5 seconds
variable h equal 0.03
variable c equal 10.0 # soundspeed for Tait's EOS
variable dt equal 0.1*${h}/${c}
variable nrun equal 15.0/${dt}
# assign group name "bc" to boundary particles (type 2)
# assign group name "water" to water particles (type 1)
group bc type 2
group water type 1
# use hybrid pairstyle which does density summation
# with cutoff ${h} every timestep (1)
# use target density of 1000, soundspeed ${c} for Tait's EOS
pair_style hybrid/overlay sph/rhosum 1 sph/taitwater
pair_coeff * * sph/taitwater 1000.0 ${c} 1.0 ${h}
pair_coeff 1 1 sph/rhosum ${h}
# add gravity. This fix also computes potential energy of mass in gravity field
fix gfix water gravity -9.81 vector 0 1 0
fix 2d_fix all enforce2d
compute rho_peratom all sph/rho/atom
compute e_peratom all sph/e/atom
compute esph all reduce sum c_e_peratom
compute ke all ke
variable etot equal c_esph+c_ke+f_gfix
compute ke_peratom all ke/atom
# adjust nevery | min. allowed dt | max. allowed dt |
# max. travel distance per dt
# ${dt} ~= CFL criterion 0.1*h/c
# remove top atoms
region cut block INF INF 2.5 INF INF INF
delete_atoms region cut
# use a variable timestep
fix dtfix all dt/reset 1 NULL ${dt} 0.0005 units box
# time-integrate position, velocities,
# internal energy and density of water particles
fix integrate_water_fix water sph
# time-integrate only internal energy and density of boundary particles
fix integrate_bc_fix bc sph/stationary
thermo 500
thermo_style custom step ke c_esph v_etot f_gfix press time f_dtfix
thermo_modify norm no
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 50 5 250 10 10 1 vx vy
# dump particles
#dump dump_id all custom 100 tmp.dump &
# id type x y z c_ke_peratom
#dump_modify dump_id first yes
# dump grid
#compute ave all property/grid 10 10 1 id ix iy
#dump ave all grid 250 tmp.grid c_ave:grid:data[*] f_ave:grid:data[*]
#dump_modify ave sort 1
# dump image
#compute 1 all property/atom proc
#variable p atom c_1%10
#dump 3 all image 500 tmp.*.png c_ke_peratom type &
# adiam 0.015 view 0 0 zoom 2.5 subbox yes 0.01 &
# center d 0.5 0.5 0.5 size 1024 768 box no 0.0 &
# grid f_ave:grid:count
#variable colors string &
# "min blue 0.25 green 0.5 orange 0.75 yellow max red"
#dump_modify 3 pad 5 amap 0 1.5 cf 1 5 ${colors}
# run
neigh_modify every 5 delay 0 check no
variable skin equal 0.3*${h}
neighbor ${skin} bin
run 6000

104
examples/grid/log.1Dec22.grid.2d.g++.1 Normal file
View File

@ -0,0 +1,104 @@
LAMMPS (3 Nov 2022)
# 2d Lennard-Jones melt
units lj
atom_style atomic
dimension 2
lattice sq 0.5
Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2500 atoms
using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
fix 2 all enforce2d
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 10 10 100 10 10 1 vx vy
# dump grid
compute ave all property/grid 10 10 1 id ix iy
#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify ave sort 1
#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count
#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2]
#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01
# run
thermo 100
run 500
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 20 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 51 51 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.6 | 2.6 | 2.6 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 -0.99804688 0 0.44137713 -0.58692862 5000
100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000
200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000
300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000
400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000
500 1.6163874 -1.184699 0 0.43104185 1.346977 5000
Loop time of 0.0605938 on 1 procs for 500 steps with 2500 atoms
Performance: 3564723.496 tau/day, 8251.675 timesteps/s, 20.629 Matom-step/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 | 0.042252 | 0.042252 | 0.042252 | 0.0 | 69.73
Neigh | 0.0080564 | 0.0080564 | 0.0080564 | 0.0 | 13.30
Comm | 0.00092699 | 0.00092699 | 0.00092699 | 0.0 | 1.53
Output | 5.6077e-05 | 5.6077e-05 | 5.6077e-05 | 0.0 | 0.09
Modify | 0.0087579 | 0.0087579 | 0.0087579 | 0.0 | 14.45
Other | | 0.000544 | | | 0.90
Nlocal: 2500 ave 2500 max 2500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 405 ave 405 max 405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 14487 ave 14487 max 14487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14487
Ave neighs/atom = 5.7948
Neighbor list builds = 25
Dangerous builds not checked
Total wall time: 0:00:00

105
examples/grid/log.1Dec22.grid.2d.g++.12 Normal file
View File

@ -0,0 +1,105 @@
LAMMPS (3 Nov 2022)
WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528)
# 2d Lennard-Jones melt
units lj
atom_style atomic
dimension 2
lattice sq 0.5
Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
4 by 3 by 1 MPI processor grid
create_atoms 1 box
Created 2500 atoms
using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
fix 2 all enforce2d
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 10 10 100 10 10 1 vx vy
# dump grid
compute ave all property/grid 10 10 1 id ix iy
#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify ave sort 1
#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count
#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2]
#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01
# run
thermo 100
run 500
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 20 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 51 51 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.546 | 2.573 | 2.595 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 -0.99804687 0 0.44137713 -0.58692863 5000
100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000
200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000
300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000
400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000
500 1.6163874 -1.184699 0 0.43104185 1.346977 5000
Loop time of 0.0234746 on 12 procs for 500 steps with 2500 atoms
Performance: 9201451.891 tau/day, 21299.657 timesteps/s, 53.249 Matom-step/s
99.2% CPU use with 12 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0037768 | 0.006317 | 0.0074702 | 1.7 | 26.91
Neigh | 0.0010967 | 0.0013082 | 0.0014397 | 0.3 | 5.57
Comm | 0.0096964 | 0.011159 | 0.0145 | 1.7 | 47.54
Output | 9.5604e-05 | 0.00012067 | 0.00016341 | 0.0 | 0.51
Modify | 0.0034389 | 0.0039338 | 0.0041602 | 0.4 | 16.76
Other | | 0.0006358 | | | 2.71
Nlocal: 208.333 ave 210 max 207 min
Histogram: 2 0 0 6 0 0 2 0 0 2
Nghost: 137.333 ave 155 max 121 min
Histogram: 1 1 2 1 3 1 0 0 1 2
Neighs: 1207.25 ave 1253 max 1169 min
Histogram: 2 1 2 0 3 1 0 0 1 2
Total # of neighbors = 14487
Ave neighs/atom = 5.7948
Neighbor list builds = 25
Dangerous builds not checked
Total wall time: 0:00:00

105
examples/grid/log.1Dec22.grid.2d.g++.4 Normal file
View File

@ -0,0 +1,105 @@
LAMMPS (3 Nov 2022)
WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528)
# 2d Lennard-Jones melt
units lj
atom_style atomic
dimension 2
lattice sq 0.5
Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136
region box block 0 50 0 50 -0.5 0.5
create_box 1 box
Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 2500 atoms
using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678)
create_atoms CPU = 0.000 seconds
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
fix 2 all enforce2d
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 10 10 100 10 10 1 vx vy
# dump grid
compute ave all property/grid 10 10 1 id ix iy
#dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify ave sort 1
#dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count
#dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2]
#dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 shiny 0.0 # subbox yes 0.01
# run
thermo 100
run 500
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 20 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 51 51 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.555 | 2.556 | 2.557 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 -0.99804687 0 0.44137712 -0.58692863 5000
100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000
200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000
300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000
400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000
500 1.6163874 -1.184699 0 0.43104185 1.346977 5000
Loop time of 0.031365 on 4 procs for 500 steps with 2500 atoms
Performance: 6886659.462 tau/day, 15941.341 timesteps/s, 39.853 Matom-step/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 | 0.0098202 | 0.01197 | 0.018294 | 3.3 | 38.16
Neigh | 0.0023502 | 0.0025479 | 0.0030895 | 0.6 | 8.12
Comm | 0.0046956 | 0.012744 | 0.015481 | 4.1 | 40.63
Output | 5.6153e-05 | 6.3163e-05 | 7.3849e-05 | 0.0 | 0.20
Modify | 0.0032687 | 0.0036046 | 0.0046066 | 1.0 | 11.49
Other | | 0.0004358 | | | 1.39
Nlocal: 625 ave 627 max 623 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 212 ave 216 max 207 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 3621.75 ave 3673 max 3585 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 14487
Ave neighs/atom = 5.7948
Neighbor list builds = 25
Dangerous builds not checked
Total wall time: 0:00:00

102
examples/grid/log.1Dec22.grid.3d.g++.1 Normal file
View File

@ -0,0 +1,102 @@
LAMMPS (3 Nov 2022)
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4000 atoms
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
create_atoms CPU = 0.001 seconds
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
# load balancing
comm_style tiled
fix 100 all balance 100 0.9 rcb
# fix ave/grid
fix ave all ave/grid 10 10 100 5 5 5 vx vy vz
# dump grid
compute ave all property/grid 5 5 5 id ix iy
#dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify ave sort 1
#dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count
#dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*]
#dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01
# run
thermo 100
run 500
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 20 steps, delay = 0 steps, check = no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4, bins = 12 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.072 | 3.072 | 3.072 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137
100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137
200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137
300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137
400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137
500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137
Loop time of 0.531792 on 1 procs for 500 steps with 4000 atoms
Performance: 406174.160 tau/day, 940.218 timesteps/s, 3.761 Matom-step/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 | 0.42996 | 0.42996 | 0.42996 | 0.0 | 80.85
Neigh | 0.082407 | 0.082407 | 0.082407 | 0.0 | 15.50
Comm | 0.007947 | 0.007947 | 0.007947 | 0.0 | 1.49
Output | 8.9375e-05 | 8.9375e-05 | 8.9375e-05 | 0.0 | 0.02
Modify | 0.009507 | 0.009507 | 0.009507 | 0.0 | 1.79
Other | | 0.001879 | | | 0.35
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5657 ave 5657 max 5657 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 149883 ave 149883 max 149883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 149883
Ave neighs/atom = 37.47075
Neighbor list builds = 25
Dangerous builds not checked
Total wall time: 0:00:00

Some files were not shown because too many files have changed in this diff Show More