# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.318260610103607*${_u_distance}
variable latticeconst_converted equal 3.318260610103607*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.31826061010361
Lattice spacing in x,y,z = 3.31826 3.31826 3.31826
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.1826 33.1826 33.1826)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000294924 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36536.8813749086    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36536.8813749086/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36536.8813749086/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36536.8813749086/(1*1*${_u_distance})
variable      V0_metal equal 36536.8813749086/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36536.8813749086*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36536.8813749086 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.7012
  ghost atom cutoff = 6.7012
  binsize = 3.3506, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7012
      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    65.170508    65.170508  -0.24118132  -0.24118132       253.15       253.15    36536.881    36536.881    1912.2513    1912.2513 
    1000    132.34013    132.34013     67.17317     67.17317    252.20285    252.20285    36868.524    36868.524   -2710.8323   -2710.8323 
Loop time of 911.211 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.095 ns/day, 253.114 hours/ns, 1.097 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 910.86     | 910.86     | 910.86     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075171   | 0.075171   | 0.075171   |   0.0 |  0.01
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.26934    | 0.26934    | 0.26934    |   0.0 |  0.03
Other   |            | 0.011      |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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
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    132.34013    132.34013     67.17317     67.17317    252.20285    252.20285    36868.524    36868.524   -2710.8323   -2710.8323 
    2000    132.12198    132.12198    66.248319    66.248319    254.93787    254.93787    36882.294    36882.294   -3605.4771   -3605.4771 
Loop time of 902.348 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.096 ns/day, 250.652 hours/ns, 1.108 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 901.93     | 901.93     | 901.93     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053409   | 0.053409   | 0.053409   |   0.0 |  0.01
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.32398    | 0.32398    | 0.32398    |   0.0 |  0.04
Other   |            | 0.04089    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3771 ave 3771 max 3771 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:  124238 ave 124238 max 124238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124238
Ave neighs/atom = 62.119
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
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    132.12198    132.12198    66.248319    66.248319    254.93787    254.93787    36882.294    36882.294   -3605.4771   -3605.4771 
    3000    130.36248    130.36248    64.878173    64.878173    253.43104    253.43104    36827.446    36827.446   -1000.8344   -1000.8344 
Loop time of 909.956 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.095 ns/day, 252.766 hours/ns, 1.099 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 909.6      | 909.6      | 909.6      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.01
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.22883    | 0.22883    | 0.22883    |   0.0 |  0.03
Other   |            | 0.01079    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3855 ave 3855 max 3855 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:  124352 ave 124352 max 124352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124352
Ave neighs/atom = 62.176
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
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    130.36248    130.36248    64.878173    64.878173    253.43104    253.43104    36827.446    36827.446   -1000.8344   -1000.8344 
    4000    130.34603    130.34603     68.28292     68.28292    240.19065    240.19065    36809.932    36809.932    351.82413    351.82413 
Loop time of 892.142 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.097 ns/day, 247.817 hours/ns, 1.121 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 891.86     | 891.86     | 891.86     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043822   | 0.043822   | 0.043822   |   0.0 |  0.00
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.19501    | 0.19501    | 0.19501    |   0.0 |  0.02
Other   |            | 0.04106    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3882 ave 3882 max 3882 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:  124578 ave 124578 max 124578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124578
Ave neighs/atom = 62.289
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
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    130.34603    130.34603     68.28292     68.28292    240.19065    240.19065    36809.932    36809.932    351.82413    351.82413 
    5000    130.70636    130.70636    64.338791    64.338791    256.84937    256.84937    36788.081    36788.081    1065.3974    1065.3974 
Loop time of 875.864 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.099 ns/day, 243.296 hours/ns, 1.142 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 875.48     | 875.48     | 875.48     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031346   | 0.031346   | 0.031346   |   0.0 |  0.00
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.30081    | 0.30081    | 0.30081    |   0.0 |  0.03
Other   |            | 0.05067    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3840 ave 3840 max 3840 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:  124414 ave 124414 max 124414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124414
Ave neighs/atom = 62.207
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 = 252.034294978611, Press = -209.567839283698
next a
jump SELF top
variable a loop 2000
run 1000
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    130.70636    130.70636    64.338791    64.338791    256.84937    256.84937    36788.081    36788.081    1065.3974    1065.3974 
    6000    133.14962    133.14962    68.496491    68.496491    250.21431    250.21431     36856.32     36856.32   -1680.6553   -1680.6553 
Loop time of 878.312 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.098 ns/day, 243.976 hours/ns, 1.139 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 877.73     | 877.73     | 877.73     |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11368    | 0.11368    | 0.11368    |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.41173    | 0.41173    | 0.41173    |   0.0 |  0.05
Other   |            | 0.06071    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3827 ave 3827 max 3827 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:  124570 ave 124570 max 124570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124570
Ave neighs/atom = 62.285
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 = 253.103781849359, Press = 6.76005570417488
next a
jump SELF top
variable a loop 2000
run 1000
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    133.14962    133.14962    68.496491    68.496491    250.21431    250.21431     36856.32     36856.32   -1680.6553   -1680.6553 
    7000    133.00125    133.00125     60.76635     60.76635    279.55651    279.55651    36759.156    36759.156    2356.4498    2356.4498 
Loop time of 876.605 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.099 ns/day, 243.501 hours/ns, 1.141 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 876.24     | 876.24     | 876.24     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093578   | 0.093578   | 0.093578   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.2422     | 0.2422     | 0.2422     |   0.0 |  0.03
Other   |            | 0.03065    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3833 ave 3833 max 3833 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:  124384 ave 124384 max 124384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124384
Ave neighs/atom = 62.192
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 = 252.849492827682, Press = 15.4412788614102
next a
jump SELF top
variable a loop 2000
run 1000
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    133.00125    133.00125     60.76635     60.76635    279.55651    279.55651    36759.156    36759.156    2356.4498    2356.4498 
    8000     132.0247     132.0247    67.261772    67.261772    250.63922    250.63922    36806.358    36806.358    739.50621    739.50621 
Loop time of 887.828 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.097 ns/day, 246.619 hours/ns, 1.126 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 887.31     | 887.31     | 887.31     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16148    | 0.16148    | 0.16148    |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3008     | 0.3008     | 0.3008     |   0.0 |  0.03
Other   |            | 0.05585    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3889 ave 3889 max 3889 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:  124856 ave 124856 max 124856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124856
Ave neighs/atom = 62.428
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 = 252.816364482512, Press = 11.2089306954282
next a
jump SELF top
variable a loop 2000
run 1000
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     132.0247     132.0247    67.261772    67.261772    250.63922    250.63922    36806.358    36806.358    739.50621    739.50621 
    9000    130.04252    130.04252    65.319531    65.319531    250.48466    250.48466     36788.26     36788.26    1432.0888    1432.0888 
Loop time of 884.436 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.098 ns/day, 245.677 hours/ns, 1.131 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 884        | 884        | 884        |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15246    | 0.15246    | 0.15246    |   0.0 |  0.02
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.27219    | 0.27219    | 0.27219    |   0.0 |  0.03
Other   |            | 0.01075    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3872 ave 3872 max 3872 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:  124544 ave 124544 max 124544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124544
Ave neighs/atom = 62.272
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 = 252.262850258224, Press = 1.95872798836487
next a
jump SELF top
variable a loop 2000
run 1000
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    130.04252    130.04252    65.319531    65.319531    250.48466    250.48466     36788.26     36788.26    1432.0888    1432.0888 
   10000     133.2277     133.2277    68.452035    68.452035    250.68853    250.68853    36789.493    36789.493     1796.028     1796.028 
Loop time of 904.558 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.096 ns/day, 251.266 hours/ns, 1.106 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 904.28     | 904.28     | 904.28     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083895   | 0.083895   | 0.083895   |   0.0 |  0.01
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.16235    | 0.16235    | 0.16235    |   0.0 |  0.02
Other   |            | 0.03081    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3858 ave 3858 max 3858 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:  124568 ave 124568 max 124568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124568
Ave neighs/atom = 62.284
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 = 252.482500663534, Press = 4.27157224829449
next a
jump SELF top
variable a loop 2000
run 1000
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     133.2277     133.2277    68.452035    68.452035    250.68853    250.68853    36789.493    36789.493     1796.028     1796.028 
   11000    133.83983    133.83983    67.654005    67.654005      256.146      256.146    36809.964    36809.964    636.17706    636.17706 
Loop time of 885.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.098 ns/day, 245.838 hours/ns, 1.130 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 884.44     | 884.44     | 884.44     |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073946   | 0.073946   | 0.073946   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.44262    | 0.44262    | 0.44262    |   0.0 |  0.05
Other   |            | 0.06073    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3796 ave 3796 max 3796 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:  124658 ave 124658 max 124658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124658
Ave neighs/atom = 62.329
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 = 252.549078334935, Press = 0.756200870903272
next a
jump SELF top
variable a loop 2000
run 1000
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    133.83983    133.83983    67.654005    67.654005      256.146      256.146    36809.964    36809.964    636.17706    636.17706 
   12000    132.61622    132.61622    65.110408    65.110408    261.25448    261.25448    36818.119    36818.119   -309.18732   -309.18732 
Loop time of 891.042 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.097 ns/day, 247.512 hours/ns, 1.122 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 890.64     | 890.64     | 890.64     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023422   | 0.023422   | 0.023422   |   0.0 |  0.00
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.34268    | 0.34268    | 0.34268    |   0.0 |  0.04
Other   |            | 0.04077    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3777 ave 3777 max 3777 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:  124516 ave 124516 max 124516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124516
Ave neighs/atom = 62.258
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 = 252.980317201508, Press = -1.35991326244217
next a
jump SELF top
variable a loop 2000
run 1000
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    132.61622    132.61622    65.110408    65.110408    261.25448    261.25448    36818.119    36818.119   -309.18732   -309.18732 
   13000    132.84064    132.84064    64.166364    64.166364    265.77656    265.77656    36829.113    36829.113   -838.36494   -838.36494 
Loop time of 824.365 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.105 ns/day, 228.990 hours/ns, 1.213 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 824.02     | 824.02     | 824.02     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043531   | 0.043531   | 0.043531   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21267    | 0.21267    | 0.21267    |   0.0 |  0.03
Other   |            | 0.09087    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3801 ave 3801 max 3801 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:  124604 ave 124604 max 124604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124604
Ave neighs/atom = 62.302
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 = 253.104697977405, Press = 3.23719775589771
next a
jump SELF top
variable a loop 2000
run 1000
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    132.84064    132.84064    64.166364    64.166364    265.77656    265.77656    36829.113    36829.113   -838.36494   -838.36494 
   14000    128.94745    128.94745    63.274458    63.274458    254.16128    254.16128    36820.131    36820.131   -668.48791   -668.48791 
Loop time of 522.637 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.177 hours/ns, 1.913 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 522.44     | 522.44     | 522.44     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043417   | 0.043417   | 0.043417   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14249    | 0.14249    | 0.14249    |   0.0 |  0.03
Other   |            | 0.01067    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3804 ave 3804 max 3804 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:  124578 ave 124578 max 124578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124578
Ave neighs/atom = 62.289
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 = 252.925441761644, Press = -1.34244644646117
next a
jump SELF top
variable a loop 2000
run 1000
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    128.94745    128.94745    63.274458    63.274458    254.16128    254.16128    36820.131    36820.131   -668.48791   -668.48791 
   15000    135.82328    135.82328    66.109339    66.109339    269.80014    269.80014    36804.522    36804.522    803.14338    803.14338 
Loop time of 517.496 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.167 ns/day, 143.749 hours/ns, 1.932 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 517.28     | 517.28     | 517.28     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043951   | 0.043951   | 0.043951   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14252    | 0.14252    | 0.14252    |   0.0 |  0.03
Other   |            | 0.03079    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3889 ave 3889 max 3889 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:  124546 ave 124546 max 124546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124546
Ave neighs/atom = 62.273
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 = 252.955794282397, Press = -0.45057481517852
next a
jump SELF top
variable a loop 2000
run 1000
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    135.82328    135.82328    66.109339    66.109339    269.80014    269.80014    36804.522    36804.522    803.14338    803.14338 
   16000    129.83648    129.83648    65.349391    65.349391    249.57171    249.57171    36824.142    36824.142   -613.54548   -613.54548 
Loop time of 529.59 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 147.108 hours/ns, 1.888 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 529.38     | 529.38     | 529.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02353    | 0.02353    | 0.02353    |   0.0 |  0.00
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17254    | 0.17254    | 0.17254    |   0.0 |  0.03
Other   |            | 0.01066    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3853 ave 3853 max 3853 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:  124542 ave 124542 max 124542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124542
Ave neighs/atom = 62.271
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 = 253.103218499658, Press = -1.78727670432477
next a
jump SELF top
variable a loop 2000
run 1000
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    129.83648    129.83648    65.349391    65.349391    249.57171    249.57171    36824.142    36824.142   -613.54548   -613.54548 
   17000     130.4432     130.4432    66.564622    66.564622     247.2167     247.2167    36860.977    36860.977   -2394.5947   -2394.5947 
Loop time of 524.008 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.558 hours/ns, 1.908 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 523.79     | 523.79     | 523.79     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023805   | 0.023805   | 0.023805   |   0.0 |  0.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18205    | 0.18205    | 0.18205    |   0.0 |  0.03
Other   |            | 0.01067    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3894 ave 3894 max 3894 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:  124498 ave 124498 max 124498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124498
Ave neighs/atom = 62.249
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 = 253.128065283339, Press = -0.751688036679672
next a
jump SELF top
variable a loop 2000
run 1000
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     130.4432     130.4432    66.564622    66.564622     247.2167     247.2167    36860.977    36860.977   -2394.5947   -2394.5947 
   18000    131.03136    131.03136    65.460543    65.460543    253.76585    253.76585    36838.166    36838.166    -1274.697    -1274.697 
Loop time of 524.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.751 hours/ns, 1.906 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.49     | 524.49     | 524.49     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043416   | 0.043416   | 0.043416   |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16272    | 0.16272    | 0.16272    |   0.0 |  0.03
Other   |            | 0.01069    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3821 ave 3821 max 3821 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:  124376 ave 124376 max 124376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124376
Ave neighs/atom = 62.188
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 = 253.101684519789, Press = -1.30106230352963
next a
jump SELF top
variable a loop 2000
run 1000
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    131.03136    131.03136    65.460543    65.460543    253.76585    253.76585    36838.166    36838.166    -1274.697    -1274.697 
   19000    134.13579    134.13579    66.867616    66.867616     260.3348     260.3348    36829.186    36829.186   -513.99585   -513.99585 
Loop time of 531.148 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 147.541 hours/ns, 1.883 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 530.89     | 530.89     | 530.89     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083601   | 0.083601   | 0.083601   |   0.0 |  0.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16259    | 0.16259    | 0.16259    |   0.0 |  0.03
Other   |            | 0.0106     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3793 ave 3793 max 3793 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:  124494 ave 124494 max 124494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124494
Ave neighs/atom = 62.247
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 = 253.229029940359, Press = 0.491890159002624
next a
jump SELF top
variable a loop 2000
run 1000
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    134.13579    134.13579    66.867616    66.867616     260.3348     260.3348    36829.186    36829.186   -513.99585   -513.99585 
   20000    133.29406    133.29406    65.430883    65.430883    262.63752    262.63752    36813.369    36813.369    179.60571    179.60571 
Loop time of 524.368 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.658 hours/ns, 1.907 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.14     | 524.14     | 524.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043335   | 0.043335   | 0.043335   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13219    | 0.13219    | 0.13219    |   0.0 |  0.03
Other   |            | 0.05072    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3775 ave 3775 max 3775 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:  124522 ave 124522 max 124522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124522
Ave neighs/atom = 62.261
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 = 253.217473068085, Press = 2.00008111952045
next a
jump SELF top
variable a loop 2000
run 1000
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    133.29406    133.29406    65.430883    65.430883    262.63752    262.63752    36813.369    36813.369    179.60571    179.60571 
   21000    132.32924    132.32924    66.849052    66.849052    253.41511    253.41511    36765.446    36765.446     2947.338     2947.338 
Loop time of 529.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 147.002 hours/ns, 1.890 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 528.93     | 528.93     | 528.93     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063429   | 0.063429   | 0.063429   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20238    | 0.20238    | 0.20238    |   0.0 |  0.04
Other   |            | 0.01062    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3797 ave 3797 max 3797 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:  124600 ave 124600 max 124600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124600
Ave neighs/atom = 62.3
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 = 253.238781599184, Press = -0.748951482750815
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000    132.32924    132.32924    66.849052    66.849052    253.41511    253.41511    36765.446    36765.446     2947.338     2947.338 
   22000    131.45038    131.45038     65.74143     65.74143    254.30044    254.30044    36771.731    36771.731    2347.7838    2347.7838 
Loop time of 528.746 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 146.874 hours/ns, 1.891 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 528.54     | 528.54     | 528.54     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043575   | 0.043575   | 0.043575   |   0.0 |  0.01
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.15186    | 0.15186    | 0.15186    |   0.0 |  0.03
Other   |            | 0.01064    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3851 ave 3851 max 3851 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:  124602 ave 124602 max 124602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124602
Ave neighs/atom = 62.301
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 = 253.110343714239, Press = -1.53021590030702
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000    131.45038    131.45038     65.74143     65.74143    254.30044    254.30044    36771.731    36771.731    2347.7838    2347.7838 
   23000    132.13161    132.13161    67.718272    67.718272    249.28629    249.28629    36802.485    36802.485    978.51824    978.51824 
Loop time of 523.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.338 hours/ns, 1.911 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 523.06     | 523.06     | 523.06     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04342    | 0.04342    | 0.04342    |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1015     | 0.1015     | 0.1015     |   0.0 |  0.02
Other   |            | 0.01055    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3820 ave 3820 max 3820 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:  124674 ave 124674 max 124674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124674
Ave neighs/atom = 62.337
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 = 253.056218023243, Press = 1.06310023749981
next a
jump SELF top
variable a loop 2000
run 1000
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 
   23000    132.13161    132.13161    67.718272    67.718272    249.28629    249.28629    36802.485    36802.485    978.51824    978.51824 
   24000    134.10078    134.10078    67.770196    67.770196    256.70623    256.70623    36818.743    36818.743    281.30975    281.30975 
Loop time of 523.79 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.497 hours/ns, 1.909 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 523.61     | 523.61     | 523.61     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083702   | 0.083702   | 0.083702   |   0.0 |  0.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.081988   | 0.081988   | 0.081988   |   0.0 |  0.02
Other   |            | 0.01074    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3887 ave 3887 max 3887 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:  124554 ave 124554 max 124554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124554
Ave neighs/atom = 62.277
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 = 253.170692111051, Press = -0.567752487212667
next a
jump SELF top
variable a loop 2000
run 1000
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 
   24000    134.10078    134.10078    67.770196    67.770196    256.70623    256.70623    36818.743    36818.743    281.30975    281.30975 
   25000    130.84637    130.84637    66.611553    66.611553    248.59538    248.59538    36806.147    36806.147     550.5202     550.5202 
Loop time of 525.846 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.068 hours/ns, 1.902 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 525.61     | 525.61     | 525.61     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043631   | 0.043631   | 0.043631   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1425     | 0.1425     | 0.1425     |   0.0 |  0.03
Other   |            | 0.05068    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3828 ave 3828 max 3828 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:  124418 ave 124418 max 124418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124418
Ave neighs/atom = 62.209
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36816.0067849344

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0