# 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 5.429401934146881*${_u_distance}
variable latticeconst_converted equal 5.429401934146881*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42940193414688
Lattice spacing in x,y,z = 5.4294 5.4294 5.4294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.294 54.294 54.294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000602961 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160050.11109082    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160050.11109082*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160050.11109082 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36778.257   -36778.257   -37040.002   -37040.002       253.15       253.15    160050.11    160050.11    1746.7847    1746.7847 
    1000   -36493.222   -36493.222   -36755.271   -36755.271    253.44344    253.44344     160831.8     160831.8    638.36905    638.36905 
Loop time of 118.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.868 hours/ns, 8.451 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.56     | 117.56     | 117.56     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056634   | 0.056634   | 0.056634   |   0.0 |  0.05
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.62325    | 0.62325    | 0.62325    |   0.0 |  0.53
Other   |            | 0.08788    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36493.222   -36493.222   -36755.271   -36755.271    253.44344    253.44344     160831.8     160831.8    638.36905    638.36905 
    2000   -36520.619   -36520.619   -36787.213   -36787.213    257.83975    257.83975    160886.64    160886.64   -156.28852   -156.28852 
Loop time of 131.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.655 ns/day, 36.657 hours/ns, 7.578 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.25     | 131.25     | 131.25     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078641   | 0.078641   | 0.078641   |   0.0 |  0.06
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.58017    | 0.58017    | 0.58017    |   0.0 |  0.44
Other   |            | 0.0587     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272236 ave 272236 max 272236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272236
Ave neighs/atom = 34.0295
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36520.619   -36520.619   -36787.213   -36787.213    257.83975    257.83975    160886.64    160886.64   -156.28852   -156.28852 
    3000   -36507.785   -36507.785   -36770.744   -36770.744    254.32427    254.32427    160935.83    160935.83   -271.05536   -271.05536 
Loop time of 133.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.650 ns/day, 36.946 hours/ns, 7.518 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.31     | 132.31     | 132.31     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077965   | 0.077965   | 0.077965   |   0.0 |  0.06
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.58237    | 0.58237    | 0.58237    |   0.0 |  0.44
Other   |            | 0.03877    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272162 ave 272162 max 272162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272162
Ave neighs/atom = 34.0202
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36507.785   -36507.785   -36770.744   -36770.744    254.32427    254.32427    160935.83    160935.83   -271.05536   -271.05536 
    4000   -36512.692   -36512.692   -36783.567   -36783.567       261.98       261.98     160939.3     160939.3   -428.29511   -428.29511 
Loop time of 134.104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.251 hours/ns, 7.457 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.37     | 133.37     | 133.37     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11792    | 0.11792    | 0.11792    |   0.0 |  0.09
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.56132    | 0.56132    | 0.56132    |   0.0 |  0.42
Other   |            | 0.05767    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272152 ave 272152 max 272152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272152
Ave neighs/atom = 34.019
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36512.692   -36512.692   -36783.567   -36783.567       261.98       261.98     160939.3     160939.3   -428.29511   -428.29511 
    5000   -36513.831   -36513.831   -36777.923   -36777.923    255.41979    255.41979    160925.62    160925.62   -296.58913   -296.58913 
Loop time of 135.998 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.777 hours/ns, 7.353 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.24     | 135.24     | 135.24     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098933   | 0.098933   | 0.098933   |   0.0 |  0.07
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.5802     | 0.5802     | 0.5802     |   0.0 |  0.43
Other   |            | 0.07932    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272186 ave 272186 max 272186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272186
Ave neighs/atom = 34.0232
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 = 253.659725265064, Press = 205.890379245487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36513.831   -36513.831   -36777.923   -36777.923    255.41979    255.41979    160925.62    160925.62   -296.58913   -296.58913 
    6000   -36508.509   -36508.509   -36773.661   -36773.661    256.44479    256.44479    160839.63    160839.63    345.09255    345.09255 
Loop time of 134.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.253 hours/ns, 7.457 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.28     | 133.28     | 133.28     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15958    | 0.15958    | 0.15958    |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.60865    | 0.60865    | 0.60865    |   0.0 |  0.45
Other   |            | 0.0583     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272164 ave 272164 max 272164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272164
Ave neighs/atom = 34.0205
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 = 252.810442529143, Press = 30.9913101533155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36508.509   -36508.509   -36773.661   -36773.661    256.44479    256.44479    160839.63    160839.63    345.09255    345.09255 
    7000   -36516.362   -36516.362    -36773.09    -36773.09    248.29788    248.29788    160738.61    160738.61      978.415      978.415 
Loop time of 143.806 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.601 ns/day, 39.946 hours/ns, 6.954 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.99     | 142.99     | 142.99     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.128      | 0.128      | 0.128      |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.58465    | 0.58465    | 0.58465    |   0.0 |  0.41
Other   |            | 0.09821    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272216 ave 272216 max 272216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272216
Ave neighs/atom = 34.027
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 = 253.032677437682, Press = 10.3428328277103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36516.362   -36516.362    -36773.09    -36773.09    248.29788    248.29788    160738.61    160738.61      978.415      978.415 
    8000   -36507.888   -36507.888   -36764.716   -36764.716    248.39438    248.39438    160832.72    160832.72    477.65468    477.65468 
Loop time of 166.225 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.174 hours/ns, 6.016 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.47     | 165.47     | 165.47     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093753   | 0.093753   | 0.093753   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.60457    | 0.60457    | 0.60457    |   0.0 |  0.36
Other   |            | 0.05621    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272228 ave 272228 max 272228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272228
Ave neighs/atom = 34.0285
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 = 253.051942773261, Press = 2.80978383931854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36507.888   -36507.888   -36764.716   -36764.716    248.39438    248.39438    160832.72    160832.72    477.65468    477.65468 
    9000   -36515.386   -36515.386    -36776.17    -36776.17    252.22125    252.22125    160880.83    160880.83    12.637312    12.637312 
Loop time of 167.636 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.565 hours/ns, 5.965 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.69     | 166.69     | 166.69     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0753     | 0.0753     | 0.0753     |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.82921    | 0.82921    | 0.82921    |   0.0 |  0.49
Other   |            | 0.03651    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272226 ave 272226 max 272226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272226
Ave neighs/atom = 34.0282
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 = 253.060721339909, Press = 1.22605768038483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36515.386   -36515.386    -36776.17    -36776.17    252.22125    252.22125    160880.83    160880.83    12.637312    12.637312 
   10000   -36510.622   -36510.622   -36771.222   -36771.222     252.0429     252.0429    160929.19    160929.19   -251.81316   -251.81316 
Loop time of 164.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.524 ns/day, 45.778 hours/ns, 6.068 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    | 163.97     | 163.97     | 163.97     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095321   | 0.095321   | 0.095321   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6962     | 0.6962     | 0.6962     |   0.0 |  0.42
Other   |            | 0.0366     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272184 ave 272184 max 272184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272184
Ave neighs/atom = 34.023
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 = 253.119162919607, Press = 1.19811111722021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36510.622   -36510.622   -36771.222   -36771.222     252.0429     252.0429    160929.19    160929.19   -251.81316   -251.81316 
   11000   -36515.272   -36515.272   -36771.626   -36771.626    247.93625    247.93625    160961.19    160961.19   -504.42477   -504.42477 
Loop time of 167.328 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.480 hours/ns, 5.976 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.51     | 166.51     | 166.51     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074954   | 0.074954   | 0.074954   |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.66993    | 0.66993    | 0.66993    |   0.0 |  0.40
Other   |            | 0.07612    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272146 ave 272146 max 272146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272146
Ave neighs/atom = 34.0183
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 = 253.314716190276, Press = 2.06589319160575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36515.272   -36515.272   -36771.626   -36771.626    247.93625    247.93625    160961.19    160961.19   -504.42477   -504.42477 
   12000   -36507.276   -36507.276   -36769.229   -36769.229    253.35126    253.35126    160961.98    160961.98   -420.39237   -420.39237 
Loop time of 162.356 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.532 ns/day, 45.099 hours/ns, 6.159 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.54     | 161.54     | 161.54     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075731   | 0.075731   | 0.075731   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.70577    | 0.70577    | 0.70577    |   0.0 |  0.43
Other   |            | 0.03687    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272228 ave 272228 max 272228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272228
Ave neighs/atom = 34.0285
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 = 253.395111856967, Press = 3.74640556661529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36507.276   -36507.276   -36769.229   -36769.229    253.35126    253.35126    160961.98    160961.98   -420.39237   -420.39237 
   13000   -36512.755   -36512.755   -36774.567   -36774.567    253.21433    253.21433    160841.05    160841.05    303.90482    303.90482 
Loop time of 152.214 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.568 ns/day, 42.282 hours/ns, 6.570 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.52     | 151.52     | 151.52     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087142   | 0.087142   | 0.087142   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.52516    | 0.52516    | 0.52516    |   0.0 |  0.35
Other   |            | 0.07777    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272196 ave 272196 max 272196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272196
Ave neighs/atom = 34.0245
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 = 253.505514350591, Press = 4.36964195109447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36512.755   -36512.755   -36774.567   -36774.567    253.21433    253.21433    160841.05    160841.05    303.90482    303.90482 
   14000   -36509.646   -36509.646   -36779.084   -36779.084    260.59036    260.59036    160814.95    160814.95    461.40472    461.40472 
Loop time of 152.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.568 ns/day, 42.248 hours/ns, 6.575 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.28     | 151.28     | 151.28     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09637    | 0.09637    | 0.09637    |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.67208    | 0.67208    | 0.67208    |   0.0 |  0.44
Other   |            | 0.04669    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272184 ave 272184 max 272184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272184
Ave neighs/atom = 34.023
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 = 253.500579049534, Press = 1.93789041412278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36509.646   -36509.646   -36779.084   -36779.084    260.59036    260.59036    160814.95    160814.95    461.40472    461.40472 
   15000   -36514.356   -36514.356   -36782.386   -36782.386    259.22935    259.22935    160850.78    160850.78    160.18191    160.18191 
Loop time of 151.678 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.570 ns/day, 42.133 hours/ns, 6.593 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.84     | 150.84     | 150.84     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11656    | 0.11656    | 0.11656    |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.66184    | 0.66184    | 0.66184    |   0.0 |  0.44
Other   |            | 0.05692    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272138 ave 272138 max 272138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272138
Ave neighs/atom = 34.0172
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 = 253.480642732631, Press = 0.870347790689923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36514.356   -36514.356   -36782.386   -36782.386    259.22935    259.22935    160850.78    160850.78    160.18191    160.18191 
   16000   -36510.281   -36510.281   -36772.221   -36772.221     253.3392     253.3392    160882.15    160882.15    67.737546    67.737546 
Loop time of 150.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.575 ns/day, 41.714 hours/ns, 6.659 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.25     | 149.25     | 149.25     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096495   | 0.096495   | 0.096495   |   0.0 |  0.06
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.67457    | 0.67457    | 0.67457    |   0.0 |  0.45
Other   |            | 0.1478     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272164 ave 272164 max 272164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272164
Ave neighs/atom = 34.0205
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 = 253.558609926032, Press = 0.495511390600057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36510.281   -36510.281   -36772.221   -36772.221     253.3392     253.3392    160882.15    160882.15    67.737546    67.737546 
   17000    -36514.17    -36514.17   -36774.795   -36774.795    252.06714    252.06714    160920.77    160920.77   -235.22367   -235.22367 
Loop time of 148.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.581 ns/day, 41.285 hours/ns, 6.728 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.85     | 147.85     | 147.85     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076341   | 0.076341   | 0.076341   |   0.0 |  0.05
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.64381    | 0.64381    | 0.64381    |   0.0 |  0.43
Other   |            | 0.05751    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272226 ave 272226 max 272226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272226
Ave neighs/atom = 34.0282
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 = 253.519925907034, Press = 0.336132517160463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -36514.17    -36514.17   -36774.795   -36774.795    252.06714    252.06714    160920.77    160920.77   -235.22367   -235.22367 
   18000   -36510.251   -36510.251   -36767.532   -36767.532    248.83325    248.83325    161006.91    161006.91   -731.78481   -731.78481 
Loop time of 175.583 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.492 ns/day, 48.773 hours/ns, 5.695 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.68     | 174.68     | 174.68     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075311   | 0.075311   | 0.075311   |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.77117    | 0.77117    | 0.77117    |   0.0 |  0.44
Other   |            | 0.0565     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272172 ave 272172 max 272172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272172
Ave neighs/atom = 34.0215
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 = 253.449844907053, Press = 0.791964767185155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36510.251   -36510.251   -36767.532   -36767.532    248.83325    248.83325    161006.91    161006.91   -731.78481   -731.78481 
   19000   -36513.343   -36513.343     -36773.8     -36773.8    251.90448    251.90448    160965.17    160965.17   -533.34478   -533.34478 
Loop time of 166.688 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.302 hours/ns, 5.999 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    | 165.82     | 165.82     | 165.82     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095083   | 0.095083   | 0.095083   |   0.0 |  0.06
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.70839    | 0.70839    | 0.70839    |   0.0 |  0.42
Other   |            | 0.06698    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272166 ave 272166 max 272166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272166
Ave neighs/atom = 34.0207
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 = 253.372716759622, Press = 1.91748634843367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36513.343   -36513.343     -36773.8     -36773.8    251.90448    251.90448    160965.17    160965.17   -533.34478   -533.34478 
   20000   -36513.722   -36513.722   -36772.203   -36772.203    249.99366    249.99366    160859.94    160859.94    193.83911    193.83911 
Loop time of 167.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.540 hours/ns, 5.969 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    | 166.66     | 166.66     | 166.66     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076214   | 0.076214   | 0.076214   |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.77351    | 0.77351    | 0.77351    |   0.0 |  0.46
Other   |            | 0.03662    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272176 ave 272176 max 272176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272176
Ave neighs/atom = 34.022
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 = 253.411136790479, Press = 1.95491913398312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36513.722   -36513.722   -36772.203   -36772.203    249.99366    249.99366    160859.94    160859.94    193.83911    193.83911 
   21000   -36509.814   -36509.814   -36774.465   -36774.465    255.96125    255.96125    160822.37    160822.37    455.59015    455.59015 
Loop time of 165.582 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.995 hours/ns, 6.039 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    | 164.61     | 164.61     | 164.61     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14629    | 0.14629    | 0.14629    |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.76514    | 0.76514    | 0.76514    |   0.0 |  0.46
Other   |            | 0.0574     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272204 ave 272204 max 272204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272204
Ave neighs/atom = 34.0255
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 = 253.38402855125, Press = 1.09357446364061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36509.814   -36509.814   -36774.465   -36774.465    255.96125    255.96125    160822.37    160822.37    455.59015    455.59015 
   22000   -36513.303   -36513.303   -36775.788   -36775.788    253.86555    253.86555     160862.2     160862.2    141.22243    141.22243 
Loop time of 145.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.594 ns/day, 40.434 hours/ns, 6.870 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.76     | 144.76     | 144.76     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056198   | 0.056198   | 0.056198   |   0.0 |  0.04
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.64959    | 0.64959    | 0.64959    |   0.0 |  0.45
Other   |            | 0.09742    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272148 ave 272148 max 272148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272148
Ave neighs/atom = 34.0185
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 = 253.303458564093, Press = 0.549105728804579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36513.303   -36513.303   -36775.788   -36775.788    253.86555    253.86555     160862.2     160862.2    141.22243    141.22243 
   23000   -36513.816   -36513.816   -36772.707   -36772.707     250.3899     250.3899     160889.3     160889.3   -15.783705   -15.783705 
Loop time of 178.353 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.484 ns/day, 49.543 hours/ns, 5.607 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.25     | 177.25     | 177.25     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11551    | 0.11551    | 0.11551    |   0.0 |  0.06
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.8892     | 0.8892     | 0.8892     |   0.0 |  0.50
Other   |            | 0.09657    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272164 ave 272164 max 272164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272164
Ave neighs/atom = 34.0205
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 = 253.28381034857, Press = 0.42582387378161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36513.816   -36513.816   -36772.707   -36772.707     250.3899     250.3899     160889.3     160889.3   -15.783705   -15.783705 
   24000   -36515.851   -36515.851   -36774.472   -36774.472    250.12868    250.12868     160902.7     160902.7   -136.84364   -136.84364 
Loop time of 182.081 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.578 hours/ns, 5.492 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.09     | 181.09     | 181.09     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11381    | 0.11381    | 0.11381    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.78609    | 0.78609    | 0.78609    |   0.0 |  0.43
Other   |            | 0.095      |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272182 ave 272182 max 272182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272182
Ave neighs/atom = 34.0228
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 = 253.21360445285, Press = 0.400207305824738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36515.851   -36515.851   -36774.472   -36774.472    250.12868    250.12868     160902.7     160902.7   -136.84364   -136.84364 
   25000   -36509.574   -36509.574   -36771.741   -36771.741    253.55795    253.55795    160931.96    160931.96   -262.45525   -262.45525 
Loop time of 180.993 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.477 ns/day, 50.276 hours/ns, 5.525 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.07     | 180.07     | 180.07     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22478    | 0.22478    | 0.22478    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.59763    | 0.59763    | 0.59763    |   0.0 |  0.33
Other   |            | 0.09588    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272168 ave 272168 max 272168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272168
Ave neighs/atom = 34.021
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 = 253.19730781894, Press = 0.526917495684628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36509.574   -36509.574   -36771.741   -36771.741    253.55795    253.55795    160931.96    160931.96   -262.45525   -262.45525 
   26000   -36512.246   -36512.246   -36772.451   -36772.451    251.66048    251.66048    160927.51    160927.51   -247.36951   -247.36951 
Loop time of 180.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.478 ns/day, 50.223 hours/ns, 5.531 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.84     | 179.84     | 179.84     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17429    | 0.17429    | 0.17429    |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.71259    | 0.71259    | 0.71259    |   0.0 |  0.39
Other   |            | 0.07564    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272176 ave 272176 max 272176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272176
Ave neighs/atom = 34.022
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 = 253.145121550006, Press = 0.82457579800326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36512.246   -36512.246   -36772.451   -36772.451    251.66048    251.66048    160927.51    160927.51   -247.36951   -247.36951 
   27000   -36515.798   -36515.798   -36775.766   -36775.766     251.4309     251.4309    160859.18    160859.18    151.93925    151.93925 
Loop time of 178.465 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.484 ns/day, 49.574 hours/ns, 5.603 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.45     | 177.45     | 177.45     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094759   | 0.094759   | 0.094759   |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.85918    | 0.85918    | 0.85918    |   0.0 |  0.48
Other   |            | 0.0562     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272186 ave 272186 max 272186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272186
Ave neighs/atom = 34.0232
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 = 253.120244000025, Press = 1.08142238407218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36515.798   -36515.798   -36775.766   -36775.766     251.4309     251.4309    160859.18    160859.18    151.93925    151.93925 
   28000   -36510.916   -36510.916    -36772.46    -36772.46    252.95648    252.95648    160787.57    160787.57    697.14113    697.14113 
Loop time of 169.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.510 ns/day, 47.080 hours/ns, 5.900 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.52     | 168.52     | 168.52     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11784    | 0.11784    | 0.11784    |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.81082    | 0.81082    | 0.81082    |   0.0 |  0.48
Other   |            | 0.03611    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272200 ave 272200 max 272200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272200
Ave neighs/atom = 34.025
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 = 253.110568889821, Press = 0.724828633133163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36510.916   -36510.916    -36772.46    -36772.46    252.95648    252.95648    160787.57    160787.57    697.14113    697.14113 
   29000    -36507.47    -36507.47   -36769.441   -36769.441    253.36859    253.36859    160801.46    160801.46    653.97296    653.97296 
Loop time of 160.218 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.539 ns/day, 44.505 hours/ns, 6.241 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.23     | 159.23     | 159.23     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15103    | 0.15103    | 0.15103    |   0.0 |  0.09
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.7969     | 0.7969     | 0.7969     |   0.0 |  0.50
Other   |            | 0.03649    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272192 ave 272192 max 272192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272192
Ave neighs/atom = 34.024
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
160887.96780778

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0