# periodic boundary conditions along all three dimensions
boundary p p p
# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin
# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.031088903546333*${_u_distance}
variable latticeconst_converted equal 3.031088903546333*1
lattice bcc ${latticeconst_converted}
lattice bcc 3.03108890354633
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
region simbox block 0 10 0 10 0 10 units lattice
create_box 1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2000 atoms
using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
create_atoms CPU = 0.004 seconds
variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1
kim_interactions V
WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.
kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_001
pair_coeff * * V
#=== END kim interactions ====================================
mass 1 ${mass_converted}
mass 1 50.9415
# initial volume
variable v equal vol # assign formula
variable V0 equal ${v} # evaluate initial value
variable V0 equal 27848.129123109
variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable V0_metal equal 27848.129123109/(${_u_distance}*${_u_distance}*${_u_distance})
variable V0_metal equal 27848.129123109/(1*${_u_distance}*${_u_distance})
variable V0_metal equal 27848.129123109/(1*1*${_u_distance})
variable V0_metal equal 27848.129123109/(1*1*1)
variable V0_metal_times1000 equal ${V0_metal}*1000
variable V0_metal_times1000 equal 27848.129123109*1000
print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.129123109 Angstroms^3
# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001
variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1
# create initial velocities consistent with the chosen temperature
velocity all create ${temp_converted} 17 mom yes rot yes
velocity all create 313.15 17 mom yes rot yes
# set NPT ensemble for all atoms
fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted}
fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted}
fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1
# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable etotal_metal equal etotal/${_u_energy}
variable etotal_metal equal etotal/1
variable pe_metal equal pe/${_u_energy}
variable pe_metal equal pe/1
variable T_metal equal temp/${_u_temperature}
variable T_metal equal temp/1
variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable V_metal equal vol/(1*1*${_u_distance})
variable V_metal equal vol/(1*1*1)
variable P_metal equal press/${_u_pressure}
variable P_metal equal press/1
fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000
fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000
# extract fix quantities into variables so they can be used in if-else logic later.
variable T equal f_avgmyTemp
variable P equal f_avgmyPress
variable V equal f_avgmyVol
# set error bounds for temperature and pressure in original metal units (K and bar)
variable T_low equal "313.15 - 0.2"
variable T_up equal "313.15 + 0.2"
variable P_low equal "0.0 - 0.2"
variable P_up equal "0.0 + 0.2"
# print to logfile every 1000 timesteps
thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal
thermo 1000
# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
@Article{tadmor:elliott:2011,
author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
journal = {{JOM}},
year = 2011,
volume = 63,
number = 17,
pages = {17},
doi = {10.1007/s11837-011-0102-6}
}
- OpenKIM potential: https://openkim.org/cite/MO_912978207512_001#item-citation
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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 = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5194 3103.5194
1000 -10430.487 -10430.487 -10519.103 -10519.103 342.9527 342.9527 28029.244 28029.244 1409.3823 1409.3823
Loop time of 168.64 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.512 ns/day, 46.844 hours/ns, 5.930 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 168.13 | 168.13 | 168.13 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.097866 | 0.097866 | 0.097866 | 0.0 | 0.06
Output | 0.00019937 | 0.00019937 | 0.00019937 | 0.0 | 0.00
Modify | 0.35072 | 0.35072 | 0.35072 | 0.0 | 0.21
Other | | 0.06 | | | 0.04
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 128000.0 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
1000 -10430.487 -10430.487 -10519.103 -10519.103 342.9527 342.9527 28029.244 28029.244 1409.3823 1409.3823
2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24814 308.24814 28054.474 28054.474 119.97044 119.97044
Loop time of 177.632 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.486 ns/day, 49.342 hours/ns, 5.630 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 177.12 | 177.12 | 177.12 | 0.0 | 99.71
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.098679 | 0.098679 | 0.098679 | 0.0 | 0.06
Output | 0.00019039 | 0.00019039 | 0.00019039 | 0.0 | 0.00
Modify | 0.35611 | 0.35611 | 0.35611 | 0.0 | 0.20
Other | | 0.06036 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 134952.0 ave 134952 max 134952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 134952
Ave neighs/atom = 67.476000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24814 308.24814 28054.474 28054.474 119.97044 119.97044
3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70936 308.70936 28079.402 28079.402 -1327.6465 -1327.6465
Loop time of 180.194 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.479 ns/day, 50.054 hours/ns, 5.550 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 179.66 | 179.66 | 179.66 | 0.0 | 99.71
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.06
Output | 0.00022618 | 0.00022618 | 0.00022618 | 0.0 | 0.00
Modify | 0.36816 | 0.36816 | 0.36816 | 0.0 | 0.20
Other | | 0.06126 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135276.0 ave 135276 max 135276 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135276
Ave neighs/atom = 67.638000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70936 308.70936 28079.402 28079.402 -1327.6465 -1327.6465
4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97128 310.97128 28074.124 28074.124 -686.52359 -686.52359
Loop time of 179.142 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.482 ns/day, 49.762 hours/ns, 5.582 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 178.61 | 178.61 | 178.61 | 0.0 | 99.71
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 0.06
Output | 0.00019315 | 0.00019315 | 0.00019315 | 0.0 | 0.00
Modify | 0.36636 | 0.36636 | 0.36636 | 0.0 | 0.20
Other | | 0.06077 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135304.0 ave 135304 max 135304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135304
Ave neighs/atom = 67.652000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97128 310.97128 28074.124 28074.124 -686.52359 -686.52359
5000 -10432.335 -10432.335 -10516.603 -10516.603 326.12566 326.12566 28074.346 28074.346 -781.84975 -781.84975
Loop time of 179.613 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.481 ns/day, 49.892 hours/ns, 5.568 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 179.08 | 179.08 | 179.08 | 0.0 | 99.71
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.06
Output | 0.00015177 | 0.00015177 | 0.00015177 | 0.0 | 0.00
Modify | 0.36664 | 0.36664 | 0.36664 | 0.0 | 0.20
Other | | 0.06061 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135184.0 ave 135184 max 135184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135184
Ave neighs/atom = 67.592000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.269530312945, Press = -211.384176226102
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
5000 -10432.335 -10432.335 -10516.603 -10516.603 326.12566 326.12566 28074.346 28074.346 -781.84975 -781.84975
6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57792 315.57792 28065.558 28065.558 -312.37017 -312.37017
Loop time of 176.708 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.489 ns/day, 49.086 hours/ns, 5.659 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 176.17 | 176.17 | 176.17 | 0.0 | 99.69
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.06
Output | 0.00015919 | 0.00015919 | 0.00015919 | 0.0 | 0.00
Modify | 0.37917 | 0.37917 | 0.37917 | 0.0 | 0.21
Other | | 0.06041 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 134866.0 ave 134866 max 134866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 134866
Ave neighs/atom = 67.433000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.226988318419, Press = -53.650569180041
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57792 315.57792 28065.558 28065.558 -312.37017 -312.37017
7000 -10434.333 -10434.333 -10509.712 -10509.712 291.7229 291.7229 28012.799 28012.799 2520.6383 2520.6383
Loop time of 178.513 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.484 ns/day, 49.587 hours/ns, 5.602 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 177.97 | 177.97 | 177.97 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.06
Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00
Modify | 0.38082 | 0.38082 | 0.38082 | 0.0 | 0.21
Other | | 0.05978 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135160.0 ave 135160 max 135160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135160
Ave neighs/atom = 67.580000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.824772724148, Press = -31.1031002882546
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
7000 -10434.333 -10434.333 -10509.712 -10509.712 291.7229 291.7229 28012.799 28012.799 2520.6383 2520.6383
8000 -10434.759 -10434.759 -10513.017 -10513.017 302.86774 302.86774 28019.055 28019.055 1826.8611 1826.8611
Loop time of 181.454 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.476 ns/day, 50.404 hours/ns, 5.511 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180.9 | 180.9 | 180.9 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 0.06
Output | 0.00020441 | 0.00020441 | 0.00020441 | 0.0 | 0.00
Modify | 0.38724 | 0.38724 | 0.38724 | 0.0 | 0.21
Other | | 0.06084 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 136366.0 ave 136366 max 136366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 136366
Ave neighs/atom = 68.183000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.560268594063, Press = 2.23130333429242
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
8000 -10434.759 -10434.759 -10513.017 -10513.017 302.86774 302.86774 28019.055 28019.055 1826.8611 1826.8611
9000 -10432.776 -10432.776 -10512.386 -10512.386 308.09981 308.09981 28041.751 28041.751 1111.5256 1111.5256
Loop time of 183.403 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.471 ns/day, 50.945 hours/ns, 5.452 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 182.84 | 182.84 | 182.84 | 0.0 | 99.69
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.06
Output | 0.00025986 | 0.00025986 | 0.00025986 | 0.0 | 0.00
Modify | 0.39645 | 0.39645 | 0.39645 | 0.0 | 0.22
Other | | 0.06151 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135800.0 ave 135800 max 135800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135800
Ave neighs/atom = 67.900000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.361034087122, Press = 7.26509153657795
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
9000 -10432.776 -10432.776 -10512.386 -10512.386 308.09981 308.09981 28041.751 28041.751 1111.5256 1111.5256
10000 -10433.792 -10433.792 -10513.71 -10513.71 309.29286 309.29286 28049.238 28049.238 437.18974 437.18974
Loop time of 180.744 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.478 ns/day, 50.207 hours/ns, 5.533 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180.19 | 180.19 | 180.19 | 0.0 | 99.69
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.06
Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00
Modify | 0.38969 | 0.38969 | 0.38969 | 0.0 | 0.22
Other | | 0.06121 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135526.0 ave 135526 max 135526 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135526
Ave neighs/atom = 67.763000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.440133909225, Press = 7.42957688586488
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
10000 -10433.792 -10433.792 -10513.71 -10513.71 309.29286 309.29286 28049.238 28049.238 437.18974 437.18974
11000 -10435.252 -10435.252 -10514.943 -10514.943 308.41225 308.41225 28066.119 28066.119 -695.61568 -695.61568
Loop time of 181.79 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.475 ns/day, 50.497 hours/ns, 5.501 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 181.24 | 181.24 | 181.24 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 0.06
Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00
Modify | 0.38875 | 0.38875 | 0.38875 | 0.0 | 0.21
Other | | 0.06045 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135540.0 ave 135540 max 135540 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135540
Ave neighs/atom = 67.770000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.545208608508, Press = 5.96777465860169
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
11000 -10435.252 -10435.252 -10514.943 -10514.943 308.41225 308.41225 28066.119 28066.119 -695.61568 -695.61568
12000 -10434.798 -10434.798 -10513.013 -10513.013 302.69797 302.69797 28078.445 28078.445 -1145.5656 -1145.5656
Loop time of 180.147 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.480 ns/day, 50.041 hours/ns, 5.551 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 179.6 | 179.6 | 179.6 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.06
Output | 0.00015724 | 0.00015724 | 0.00015724 | 0.0 | 0.00
Modify | 0.3858 | 0.3858 | 0.3858 | 0.0 | 0.21
Other | | 0.06055 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135078.0 ave 135078 max 135078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135078
Ave neighs/atom = 67.539000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.461283977119, Press = 3.55649699333767
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
12000 -10434.798 -10434.798 -10513.013 -10513.013 302.69797 302.69797 28078.445 28078.445 -1145.5656 -1145.5656
13000 -10434.53 -10434.53 -10517.08 -10517.08 319.47698 319.47698 28082.538 28082.538 -1794.976 -1794.976
Loop time of 180.546 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.479 ns/day, 50.152 hours/ns, 5.539 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180 | 180 | 180 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.06
Output | 0.00015539 | 0.00015539 | 0.00015539 | 0.0 | 0.00
Modify | 0.38724 | 0.38724 | 0.38724 | 0.0 | 0.21
Other | | 0.06093 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135094.0 ave 135094 max 135094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135094
Ave neighs/atom = 67.547000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.530900843105, Press = 0.0377299283202796
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
13000 -10434.53 -10434.53 -10517.08 -10517.08 319.47698 319.47698 28082.538 28082.538 -1794.976 -1794.976
14000 -10431.691 -10431.691 -10511.572 -10511.572 309.1492 309.1492 28086.638 28086.638 -1463.127 -1463.127
Loop time of 182.738 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.473 ns/day, 50.761 hours/ns, 5.472 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 182.18 | 182.18 | 182.18 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 0.06
Output | 0.00018995 | 0.00018995 | 0.00018995 | 0.0 | 0.00
Modify | 0.39237 | 0.39237 | 0.39237 | 0.0 | 0.21
Other | | 0.0612 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 134858.0 ave 134858 max 134858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 134858
Ave neighs/atom = 67.429000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.69989598809, Press = -5.24491985424069
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
14000 -10431.691 -10431.691 -10511.572 -10511.572 309.1492 309.1492 28086.638 28086.638 -1463.127 -1463.127
15000 -10436.02 -10436.02 -10515.997 -10515.997 309.5202 309.5202 28040.907 28040.907 540.59337 540.59337
Loop time of 180.651 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.478 ns/day, 50.181 hours/ns, 5.536 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180.1 | 180.1 | 180.1 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.06
Output | 0.00038082 | 0.00038082 | 0.00038082 | 0.0 | 0.00
Modify | 0.38755 | 0.38755 | 0.38755 | 0.0 | 0.21
Other | | 0.06074 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135144.0 ave 135144 max 135144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135144
Ave neighs/atom = 67.572000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.572244646119, Press = -6.82910454012907
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
15000 -10436.02 -10436.02 -10515.997 -10515.997 309.5202 309.5202 28040.907 28040.907 540.59337 540.59337
16000 -10431.5 -10431.5 -10515.224 -10515.224 324.01907 324.01907 28026.348 28026.348 1694.5014 1694.5014
Loop time of 181.093 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.477 ns/day, 50.304 hours/ns, 5.522 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180.54 | 180.54 | 180.54 | 0.0 | 99.69
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.06
Output | 0.00018783 | 0.00018783 | 0.00018783 | 0.0 | 0.00
Modify | 0.38956 | 0.38956 | 0.38956 | 0.0 | 0.22
Other | | 0.06106 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135338.0 ave 135338 max 135338 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135338
Ave neighs/atom = 67.669000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.614172147106, Press = -2.3477772138567
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
16000 -10431.5 -10431.5 -10515.224 -10515.224 324.01907 324.01907 28026.348 28026.348 1694.5014 1694.5014
17000 -10435.714 -10435.714 -10517.46 -10517.46 316.36325 316.36325 28019.018 28019.018 1749.9541 1749.9541
Loop time of 180.822 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.478 ns/day, 50.228 hours/ns, 5.530 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180.27 | 180.27 | 180.27 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.06
Output | 0.00020422 | 0.00020422 | 0.00020422 | 0.0 | 0.00
Modify | 0.38596 | 0.38596 | 0.38596 | 0.0 | 0.21
Other | | 0.06051 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135348.0 ave 135348 max 135348 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135348
Ave neighs/atom = 67.674000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.673404890268, Press = 1.36597738214443
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
17000 -10435.714 -10435.714 -10517.46 -10517.46 316.36325 316.36325 28019.018 28019.018 1749.9541 1749.9541
18000 -10431.742 -10431.742 -10513.585 -10513.585 316.73901 316.73901 28036.036 28036.036 1415.0963 1415.0963
Loop time of 182.825 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.473 ns/day, 50.785 hours/ns, 5.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 182.27 | 182.27 | 182.27 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 0.06
Output | 0.00015416 | 0.00015416 | 0.00015416 | 0.0 | 0.00
Modify | 0.39164 | 0.39164 | 0.39164 | 0.0 | 0.21
Other | | 0.0605 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135270.0 ave 135270 max 135270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135270
Ave neighs/atom = 67.635000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.720308321601, Press = 3.69978571180241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
18000 -10431.742 -10431.742 -10513.585 -10513.585 316.73901 316.73901 28036.036 28036.036 1415.0963 1415.0963
19000 -10434.42 -10434.42 -10515.976 -10515.976 315.63327 315.63327 28052.724 28052.724 199.45096 199.45096
Loop time of 180.76 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.478 ns/day, 50.211 hours/ns, 5.532 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 180.21 | 180.21 | 180.21 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.06
Output | 0.00019248 | 0.00019248 | 0.00019248 | 0.0 | 0.00
Modify | 0.38623 | 0.38623 | 0.38623 | 0.0 | 0.21
Other | | 0.0607 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135386.0 ave 135386 max 135386 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135386
Ave neighs/atom = 67.693000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.870213998811, Press = 4.29283256465025
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
19000 -10434.42 -10434.42 -10515.976 -10515.976 315.63327 315.63327 28052.724 28052.724 199.45096 199.45096
20000 -10429.789 -10429.789 -10512.493 -10512.493 320.07412 320.07412 28090.632 28090.632 -1530.6542 -1530.6542
Loop time of 179.393 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.482 ns/day, 49.831 hours/ns, 5.574 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 178.85 | 178.85 | 178.85 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.06
Output | 0.00015542 | 0.00015542 | 0.00015542 | 0.0 | 0.00
Modify | 0.38463 | 0.38463 | 0.38463 | 0.0 | 0.21
Other | | 0.06115 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135154.0 ave 135154 max 135154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135154
Ave neighs/atom = 67.577000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010553843712, Press = 2.8203349987915
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.5
ghost atom cutoff = 6.5
binsize = 3.25, bins = 10 10 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.5
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal
20000 -10429.789 -10429.789 -10512.493 -10512.493 320.07412 320.07412 28090.632 28090.632 -1530.6542 -1530.6542
21000 -10434.622 -10434.622 -10515.405 -10515.405 312.6379 312.6379 28119.443 28119.443 -3448.5292 -3448.5292
Loop time of 178.313 on 1 procs for 1000 steps with 2000 atoms
Performance: 0.485 ns/day, 49.531 hours/ns, 5.608 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 177.77 | 177.77 | 177.77 | 0.0 | 99.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.099552 | 0.099552 | 0.099552 | 0.0 | 0.06
Output | 0.00015373 | 0.00015373 | 0.00015373 | 0.0 | 0.00
Modify | 0.37807 | 0.37807 | 0.37807 | 0.0 | 0.21
Other | | 0.06059 | | | 0.03
Nlocal: 2000.00 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4119.00 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 135202.0 ave 135202 max 135202 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 135202
Ave neighs/atom = 67.601000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break
# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable myStep equal step
if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out"
print '${V}' file output/vol_T313.15.out
28056.4098959344
print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0