# 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 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.86601 2.86601 2.86601
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000298023 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Cr
pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8137.0598   -8137.0598   -8202.4715   -8202.4715       253.15       253.15    23541.376    23541.376    2967.8451    2967.8451 
    1000   -8071.9534   -8071.9534   -8139.0863   -8139.0863    259.81102    259.81102     23613.73     23613.73   -2138.7167   -2138.7167 
Loop time of 9.27175 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.319 ns/day, 2.575 hours/ns, 107.855 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1433     | 9.1433     | 9.1433     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032681   | 0.032681   | 0.032681   |   0.0 |  0.35
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.083062   | 0.083062   | 0.083062   |   0.0 |  0.90
Other   |            | 0.01267    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8071.9534   -8071.9534   -8139.0863   -8139.0863    259.81102    259.81102     23613.73     23613.73   -2138.7167   -2138.7167 
    2000   -8069.3599   -8069.3599   -8138.3328   -8138.3328    266.93203    266.93203        23546        23546    4532.1319    4532.1319 
Loop time of 9.65878 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.945 ns/day, 2.683 hours/ns, 103.533 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5284     | 9.5284     | 9.5284     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032518   | 0.032518   | 0.032518   |   0.0 |  0.34
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.085203   | 0.085203   | 0.085203   |   0.0 |  0.88
Other   |            | 0.01258    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136726 ave 136726 max 136726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136726
Ave neighs/atom = 68.363
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8069.3599   -8069.3599   -8138.3328   -8138.3328    266.93203    266.93203        23546        23546    4532.1319    4532.1319 
    3000    -8073.285    -8073.285    -8130.928    -8130.928    223.08443    223.08443    23637.347    23637.347   -4258.7289   -4258.7289 
Loop time of 9.53488 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.061 ns/day, 2.649 hours/ns, 104.878 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4043     | 9.4043     | 9.4043     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032871   | 0.032871   | 0.032871   |   0.0 |  0.34
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.08502    | 0.08502    | 0.08502    |   0.0 |  0.89
Other   |            | 0.01265    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136785 ave 136785 max 136785 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136785
Ave neighs/atom = 68.3925
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8073.285    -8073.285    -8130.928    -8130.928    223.08443    223.08443    23637.347    23637.347   -4258.7289   -4258.7289 
    4000   -8069.7181   -8069.7181   -8132.5568   -8132.5568     243.1921     243.1921    23579.343    23579.343     1310.114     1310.114 
Loop time of 8.9557 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.647 ns/day, 2.488 hours/ns, 111.661 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8092     | 8.8092     | 8.8092     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043168   | 0.043168   | 0.043168   |   0.0 |  0.48
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.090659   | 0.090659   | 0.090659   |   0.0 |  1.01
Other   |            | 0.01267    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136900 ave 136900 max 136900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136900
Ave neighs/atom = 68.45
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8069.7181   -8069.7181   -8132.5568   -8132.5568     243.1921     243.1921    23579.343    23579.343     1310.114     1310.114 
    5000   -8072.5402   -8072.5402   -8138.0042   -8138.0042    253.35277    253.35277    23597.444    23597.444   -276.40544   -276.40544 
Loop time of 9.51305 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.082 ns/day, 2.643 hours/ns, 105.119 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3845     | 9.3845     | 9.3845     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032624   | 0.032624   | 0.032624   |   0.0 |  0.34
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.083474   | 0.083474   | 0.083474   |   0.0 |  0.88
Other   |            | 0.01246    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137084 ave 137084 max 137084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137084
Ave neighs/atom = 68.542
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 = 247.209044566702, Press = 855.527862875138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8072.5402   -8072.5402   -8138.0042   -8138.0042    253.35277    253.35277    23597.444    23597.444   -276.40544   -276.40544 
    6000    -8071.505    -8071.505   -8133.3693   -8133.3693    239.42151    239.42151    23605.752    23605.752   -938.82101   -938.82101 
Loop time of 9.01998 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.579 ns/day, 2.506 hours/ns, 110.865 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8871     | 8.8871     | 8.8871     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03262    | 0.03262    | 0.03262    |   0.0 |  0.36
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.087722   | 0.087722   | 0.087722   |   0.0 |  0.97
Other   |            | 0.01254    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136812 ave 136812 max 136812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136812
Ave neighs/atom = 68.406
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 = 252.769319266474, Press = -15.2393514019946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8071.505    -8071.505   -8133.3693   -8133.3693    239.42151    239.42151    23605.752    23605.752   -938.82101   -938.82101 
    7000   -8071.4004   -8071.4004   -8135.5262   -8135.5262     248.1732     248.1732    23571.812    23571.812    2284.0606    2284.0606 
Loop time of 9.74749 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.864 ns/day, 2.708 hours/ns, 102.590 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.614      | 9.614      | 9.614      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032937   | 0.032937   | 0.032937   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.087993   | 0.087993   | 0.087993   |   0.0 |  0.90
Other   |            | 0.01257    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136828 ave 136828 max 136828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136828
Ave neighs/atom = 68.414
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 = 251.638617556053, Press = 19.3541891509696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8071.4004   -8071.4004   -8135.5262   -8135.5262     248.1732     248.1732    23571.812    23571.812    2284.0606    2284.0606 
    8000   -8072.2826   -8072.2826    -8137.614    -8137.614    252.83905    252.83905    23606.454    23606.454   -1089.8617   -1089.8617 
Loop time of 9.17608 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.416 ns/day, 2.549 hours/ns, 108.979 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0228     | 9.0228     | 9.0228     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032782   | 0.032782   | 0.032782   |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10775    | 0.10775    | 0.10775    |   0.0 |  1.17
Other   |            | 0.01267    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136695 ave 136695 max 136695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136695
Ave neighs/atom = 68.3475
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 = 252.079226198195, Press = 6.1908941592642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8072.2826   -8072.2826    -8137.614    -8137.614    252.83905    252.83905    23606.454    23606.454   -1089.8617   -1089.8617 
    9000   -8068.7447   -8068.7447   -8137.5217   -8137.5217    266.17446    266.17446    23581.487    23581.487    1451.5157    1451.5157 
Loop time of 9.63877 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.964 ns/day, 2.677 hours/ns, 103.748 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4763     | 9.4763     | 9.4763     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032735   | 0.032735   | 0.032735   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1171     | 0.1171     | 0.1171     |   0.0 |  1.21
Other   |            | 0.01256    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136728 ave 136728 max 136728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136728
Ave neighs/atom = 68.364
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 = 252.347783716225, Press = -3.51545700183025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8068.7447   -8068.7447   -8137.5217   -8137.5217    266.17446    266.17446    23581.487    23581.487    1451.5157    1451.5157 
   10000   -8071.5159   -8071.5159   -8136.0936   -8136.0936    249.92228    249.92228    23600.302    23600.302   -389.35058   -389.35058 
Loop time of 9.57834 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.020 ns/day, 2.661 hours/ns, 104.402 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4442     | 9.4442     | 9.4442     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03281    | 0.03281    | 0.03281    |   0.0 |  0.34
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.088585   | 0.088585   | 0.088585   |   0.0 |  0.92
Other   |            | 0.01274    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136766 ave 136766 max 136766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136766
Ave neighs/atom = 68.383
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 = 252.458609777193, Press = 7.88608608254525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8071.5159   -8071.5159   -8136.0936   -8136.0936    249.92228    249.92228    23600.302    23600.302   -389.35058   -389.35058 
   11000   -8070.9143   -8070.9143   -8134.9259   -8134.9259     247.7313     247.7313    23594.478    23594.478   -60.808294   -60.808294 
Loop time of 10.4559 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.263 ns/day, 2.904 hours/ns, 95.640 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.279     | 10.279     | 10.279     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053034   | 0.053034   | 0.053034   |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11111    | 0.11111    | 0.11111    |   0.0 |  1.06
Other   |            | 0.01261    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136817 ave 136817 max 136817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136817
Ave neighs/atom = 68.4085
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 = 252.662877478585, Press = -1.54452073757309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8070.9143   -8070.9143   -8134.9259   -8134.9259     247.7313     247.7313    23594.478    23594.478   -60.808294   -60.808294 
   12000   -8071.6684   -8071.6684   -8136.4811   -8136.4811      250.832      250.832    23598.095    23598.095   -196.55073   -196.55073 
Loop time of 9.14815 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.445 ns/day, 2.541 hours/ns, 109.312 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0167     | 9.0167     | 9.0167     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03238    | 0.03238    | 0.03238    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.086493   | 0.086493   | 0.086493   |   0.0 |  0.95
Other   |            | 0.01259    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136867 ave 136867 max 136867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136867
Ave neighs/atom = 68.4335
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 = 252.533339486892, Press = 5.58605119734094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8071.6684   -8071.6684   -8136.4811   -8136.4811      250.832      250.832    23598.095    23598.095   -196.55073   -196.55073 
   13000   -8069.7556   -8069.7556   -8137.2513   -8137.2513    261.21533    261.21533    23593.783    23593.783    234.23842    234.23842 
Loop time of 9.57756 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.021 ns/day, 2.660 hours/ns, 104.411 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4456     | 9.4456     | 9.4456     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03243    | 0.03243    | 0.03243    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.086943   | 0.086943   | 0.086943   |   0.0 |  0.91
Other   |            | 0.01255    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136836 ave 136836 max 136836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136836
Ave neighs/atom = 68.418
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 = 252.789157860714, Press = -3.29402554508881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8069.7556   -8069.7556   -8137.2513   -8137.2513    261.21533    261.21533    23593.783    23593.783    234.23842    234.23842 
   14000   -8071.0053   -8071.0053   -8137.8941   -8137.8941    258.86673    258.86673    23574.162    23574.162    1888.6484    1888.6484 
Loop time of 10.3463 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.351 ns/day, 2.874 hours/ns, 96.652 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.195     | 10.195     | 10.195     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032293   | 0.032293   | 0.032293   |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1067     | 0.1067     | 0.1067     |   0.0 |  1.03
Other   |            | 0.01257    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136819 ave 136819 max 136819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136819
Ave neighs/atom = 68.4095
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 = 252.776991534689, Press = 8.68053864672593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8071.0053   -8071.0053   -8137.8941   -8137.8941    258.86673    258.86673    23574.162    23574.162    1888.6484    1888.6484 
   15000   -8071.2272   -8071.2272   -8135.7307   -8135.7307    249.63498    249.63498    23628.448    23628.448   -2992.9728   -2992.9728 
Loop time of 8.86457 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.747 ns/day, 2.462 hours/ns, 112.809 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7319     | 8.7319     | 8.7319     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032743   | 0.032743   | 0.032743   |   0.0 |  0.37
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.087421   | 0.087421   | 0.087421   |   0.0 |  0.99
Other   |            | 0.01247    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136717 ave 136717 max 136717 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136717
Ave neighs/atom = 68.3585
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 = 252.878690323779, Press = -2.97626501175246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8071.2272   -8071.2272   -8135.7307   -8135.7307    249.63498    249.63498    23628.448    23628.448   -2992.9728   -2992.9728 
   16000   -8070.6426   -8070.6426   -8134.6864   -8134.6864    247.85615    247.85615    23571.267    23571.267    2071.1002    2071.1002 
Loop time of 9.49514 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.099 ns/day, 2.638 hours/ns, 105.317 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3625     | 9.3625     | 9.3625     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032496   | 0.032496   | 0.032496   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.087536   | 0.087536   | 0.087536   |   0.0 |  0.92
Other   |            | 0.01256    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5431 ave 5431 max 5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136774 ave 136774 max 136774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136774
Ave neighs/atom = 68.387
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 = 252.884909148696, Press = 2.02892191753909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8070.6426   -8070.6426   -8134.6864   -8134.6864    247.85615    247.85615    23571.267    23571.267    2071.1002    2071.1002 
   17000   -8078.0245   -8078.0245    -8139.102    -8139.102    236.37609    236.37609    23600.508    23600.508   -863.25404   -863.25404 
Loop time of 9.28679 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.304 ns/day, 2.580 hours/ns, 107.680 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1537     | 9.1537     | 9.1537     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033258   | 0.033258   | 0.033258   |   0.0 |  0.36
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.087131   | 0.087131   | 0.087131   |   0.0 |  0.94
Other   |            | 0.01264    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136849 ave 136849 max 136849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136849
Ave neighs/atom = 68.4245
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 = 252.742335094369, Press = 1.78332139286107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8078.0245   -8078.0245    -8139.102    -8139.102    236.37609    236.37609    23600.508    23600.508   -863.25404   -863.25404 
   18000   -8071.5091   -8071.5091    -8132.892    -8132.892     237.5584     237.5584    23596.264    23596.264   -43.204424   -43.204424 
Loop time of 8.90479 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.703 ns/day, 2.474 hours/ns, 112.299 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7711     | 8.7711     | 8.7711     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033074   | 0.033074   | 0.033074   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.087779   | 0.087779   | 0.087779   |   0.0 |  0.99
Other   |            | 0.0128     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136722 ave 136722 max 136722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136722
Ave neighs/atom = 68.361
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 = 252.606054206822, Press = -1.14478448235078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8071.5091   -8071.5091    -8132.892    -8132.892     237.5584     237.5584    23596.264    23596.264   -43.204424   -43.204424 
   19000   -8072.1793   -8072.1793   -8135.5441   -8135.5441    245.22822    245.22822    23573.059    23573.059     2063.784     2063.784 
Loop time of 9.83979 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.781 ns/day, 2.733 hours/ns, 101.628 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6877     | 9.6877     | 9.6877     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032291   | 0.032291   | 0.032291   |   0.0 |  0.33
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.10726    | 0.10726    | 0.10726    |   0.0 |  1.09
Other   |            | 0.01251    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136918 ave 136918 max 136918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136918
Ave neighs/atom = 68.459
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 = 252.633718610557, Press = 4.01777114633692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8072.1793   -8072.1793   -8135.5441   -8135.5441    245.22822    245.22822    23573.059    23573.059     2063.784     2063.784 
   20000   -8070.8314   -8070.8314   -8138.3956   -8138.3956    261.48037    261.48037    23655.585    23655.585   -5373.0793   -5373.0793 
Loop time of 9.94621 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.687 ns/day, 2.763 hours/ns, 100.541 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7918     | 9.7918     | 9.7918     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033927   | 0.033927   | 0.033927   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.087733   | 0.087733   | 0.087733   |   0.0 |  0.88
Other   |            | 0.03276    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136838 ave 136838 max 136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419
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 = 252.643064768909, Press = -0.16149180164098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8070.8314   -8070.8314   -8138.3956   -8138.3956    261.48037    261.48037    23655.585    23655.585   -5373.0793   -5373.0793 
   21000   -8071.0439   -8071.0439   -8139.0691   -8139.0691    263.26456    263.26456    23557.849    23557.849    3571.1688    3571.1688 
Loop time of 8.8672 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.744 ns/day, 2.463 hours/ns, 112.775 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7348     | 8.7348     | 8.7348     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032576   | 0.032576   | 0.032576   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.08727    | 0.08727    | 0.08727    |   0.0 |  0.98
Other   |            | 0.01252    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136665 ave 136665 max 136665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136665
Ave neighs/atom = 68.3325
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 = 252.646813888385, Press = 0.203967322205588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8071.0439   -8071.0439   -8139.0691   -8139.0691    263.26456    263.26456    23557.849    23557.849    3571.1688    3571.1688 
   22000   -8068.9715   -8068.9715   -8136.0584   -8136.0584    259.63322    259.63322    23607.401    23607.401    -1073.489    -1073.489 
Loop time of 9.91029 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.718 ns/day, 2.753 hours/ns, 100.905 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.738      | 9.738      | 9.738      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052695   | 0.052695   | 0.052695   |   0.0 |  0.53
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10692    | 0.10692    | 0.10692    |   0.0 |  1.08
Other   |            | 0.01262    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136752 ave 136752 max 136752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136752
Ave neighs/atom = 68.376
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 = 252.603347622771, Press = 3.19506000613601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8068.9715   -8068.9715   -8136.0584   -8136.0584    259.63322    259.63322    23607.401    23607.401    -1073.489    -1073.489 
   23000   -8071.1882   -8071.1882   -8137.3534   -8137.3534    256.06616    256.06616    23594.651    23594.651   -16.293169   -16.293169 
Loop time of 9.6456 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.957 ns/day, 2.679 hours/ns, 103.674 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4719     | 9.4719     | 9.4719     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05277    | 0.05277    | 0.05277    |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10813    | 0.10813    | 0.10813    |   0.0 |  1.12
Other   |            | 0.01276    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136770 ave 136770 max 136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385
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 = 252.749828079185, Press = -1.65476950650523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8071.1882   -8071.1882   -8137.3534   -8137.3534    256.06616    256.06616    23594.651    23594.651   -16.293169   -16.293169 
   24000   -8069.1446   -8069.1446   -8134.8591   -8134.8591    254.32157    254.32157    23589.935    23589.935    488.50688    488.50688 
Loop time of 8.51553 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.146 ns/day, 2.365 hours/ns, 117.432 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3826     | 8.3826     | 8.3826     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032617   | 0.032617   | 0.032617   |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.087658   | 0.087658   | 0.087658   |   0.0 |  1.03
Other   |            | 0.01267    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136732 ave 136732 max 136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366
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 = 252.817371331476, Press = 2.37220087576648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8069.1446   -8069.1446   -8134.8591   -8134.8591    254.32157    254.32157    23589.935    23589.935    488.50688    488.50688 
   25000   -8073.0024   -8073.0024   -8137.1508   -8137.1508      248.261      248.261    23607.906    23607.906   -1299.8698   -1299.8698 
Loop time of 9.12821 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.465 ns/day, 2.536 hours/ns, 109.551 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9954     | 8.9954     | 8.9954     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032688   | 0.032688   | 0.032688   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.087455   | 0.087455   | 0.087455   |   0.0 |  0.96
Other   |            | 0.01263    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136798 ave 136798 max 136798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136798
Ave neighs/atom = 68.399
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 = 252.795317779522, Press = -0.491802862440011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8073.0024   -8073.0024   -8137.1508   -8137.1508      248.261      248.261    23607.906    23607.906   -1299.8698   -1299.8698 
   26000   -8070.0756   -8070.0756    -8135.877    -8135.877    254.65813    254.65813    23567.297    23567.297    2640.1837    2640.1837 
Loop time of 9.41598 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.176 ns/day, 2.616 hours/ns, 106.202 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2831     | 9.2831     | 9.2831     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032614   | 0.032614   | 0.032614   |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.087675   | 0.087675   | 0.087675   |   0.0 |  0.93
Other   |            | 0.01254    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136704 ave 136704 max 136704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136704
Ave neighs/atom = 68.352
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 = 252.782524494753, Press = 2.05459867445604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8070.0756   -8070.0756    -8135.877    -8135.877    254.65813    254.65813    23567.297    23567.297    2640.1837    2640.1837 
   27000   -8072.9916   -8072.9916   -8138.1894   -8138.1894    252.32243    252.32243    23632.412    23632.412   -3554.5088   -3554.5088 
Loop time of 9.16124 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.431 ns/day, 2.545 hours/ns, 109.156 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0225     | 9.0225     | 9.0225     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032742   | 0.032742   | 0.032742   |   0.0 |  0.36
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.093418   | 0.093418   | 0.093418   |   0.0 |  1.02
Other   |            | 0.0126     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136904 ave 136904 max 136904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136904
Ave neighs/atom = 68.452
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 = 252.73619705425, Press = 1.59495407970039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8072.9916   -8072.9916   -8138.1894   -8138.1894    252.32243    252.32243    23632.412    23632.412   -3554.5088   -3554.5088 
   28000   -8067.8148   -8067.8148   -8137.7594   -8137.7594    270.69293    270.69293    23577.038    23577.038    1915.7978    1915.7978 
Loop time of 10.1714 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.494 ns/day, 2.825 hours/ns, 98.315 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.996      | 9.996      | 9.996      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053252   | 0.053252   | 0.053252   |   0.0 |  0.52
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10889    | 0.10889    | 0.10889    |   0.0 |  1.07
Other   |            | 0.01322    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136644 ave 136644 max 136644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136644
Ave neighs/atom = 68.322
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 = 252.820049843301, Press = -0.791279076489534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8067.8148   -8067.8148   -8137.7594   -8137.7594    270.69293    270.69293    23577.038    23577.038    1915.7978    1915.7978 
   29000    -8071.237    -8071.237   -8136.2367   -8136.2367    251.55553    251.55553    23590.724    23590.724    465.68671    465.68671 
Loop time of 8.53666 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.121 ns/day, 2.371 hours/ns, 117.142 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4036     | 8.4036     | 8.4036     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032805   | 0.032805   | 0.032805   |   0.0 |  0.38
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.087586   | 0.087586   | 0.087586   |   0.0 |  1.03
Other   |            | 0.01264    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136768 ave 136768 max 136768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136768
Ave neighs/atom = 68.384
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 = 252.88197601478, Press = 2.3001844935204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -8071.237    -8071.237   -8136.2367   -8136.2367    251.55553    251.55553    23590.724    23590.724    465.68671    465.68671 
   30000   -8072.7395   -8072.7395   -8138.3183   -8138.3183    253.79667    253.79667    23599.113    23599.113   -307.28292   -307.28292 
Loop time of 10.1336 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.526 ns/day, 2.815 hours/ns, 98.682 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9575     | 9.9575     | 9.9575     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053726   | 0.053726   | 0.053726   |   0.0 |  0.53
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10944    | 0.10944    | 0.10944    |   0.0 |  1.08
Other   |            | 0.0129     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136797 ave 136797 max 136797 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136797
Ave neighs/atom = 68.3985
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 = 252.965204661331, Press = 0.375117879478294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8072.7395   -8072.7395   -8138.3183   -8138.3183    253.79667    253.79667    23599.113    23599.113   -307.28292   -307.28292 
   31000   -8069.7873   -8069.7873   -8137.1846   -8137.1846    260.83456    260.83456    23590.071    23590.071    548.02319    548.02319 
Loop time of 8.97037 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.632 ns/day, 2.492 hours/ns, 111.478 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8369     | 8.8369     | 8.8369     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033138   | 0.033138   | 0.033138   |   0.0 |  0.37
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.087664   | 0.087664   | 0.087664   |   0.0 |  0.98
Other   |            | 0.01267    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5470 ave 5470 max 5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136644 ave 136644 max 136644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136644
Ave neighs/atom = 68.322
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 = 252.902861338825, Press = 0.737987263832068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8069.7873   -8069.7873   -8137.1846   -8137.1846    260.83456    260.83456    23590.071    23590.071    548.02319    548.02319 
   32000   -8072.1269   -8072.1269   -8139.3177   -8139.3177     260.0352     260.0352    23600.747    23600.747   -607.32576   -607.32576 
Loop time of 9.5969 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.003 ns/day, 2.666 hours/ns, 104.200 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4449     | 9.4449     | 9.4449     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032363   | 0.032363   | 0.032363   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.08698    | 0.08698    | 0.08698    |   0.0 |  0.91
Other   |            | 0.03267    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136746 ave 136746 max 136746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136746
Ave neighs/atom = 68.373
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 = 252.886165747711, Press = 0.481470242761349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8072.1269   -8072.1269   -8139.3177   -8139.3177     260.0352     260.0352    23600.747    23600.747   -607.32576   -607.32576 
   33000   -8069.3769   -8069.3769     -8137.27     -8137.27    262.75322    262.75322    23593.921    23593.921    193.07101    193.07101 
Loop time of 9.08608 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.509 ns/day, 2.524 hours/ns, 110.059 timesteps/s
93.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9337     | 8.9337     | 8.9337     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053003   | 0.053003   | 0.053003   |   0.0 |  0.58
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.086836   | 0.086836   | 0.086836   |   0.0 |  0.96
Other   |            | 0.01252    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136678 ave 136678 max 136678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136678
Ave neighs/atom = 68.339
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 = 252.900201426279, Press = 0.331806444594372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8069.3769   -8069.3769     -8137.27     -8137.27    262.75322    262.75322    23593.921    23593.921    193.07101    193.07101 
   34000   -8069.8745   -8069.8745   -8137.5597   -8137.5597     261.9488     261.9488    23593.564    23593.564    64.791832    64.791832 
Loop time of 9.20717 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.384 ns/day, 2.558 hours/ns, 108.611 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0734     | 9.0734     | 9.0734     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032881   | 0.032881   | 0.032881   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.088196   | 0.088196   | 0.088196   |   0.0 |  0.96
Other   |            | 0.01263    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136792 ave 136792 max 136792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136792
Ave neighs/atom = 68.396
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 = 252.938905292521, Press = 0.841746665601364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8069.8745   -8069.8745   -8137.5597   -8137.5597     261.9488     261.9488    23593.564    23593.564    64.791832    64.791832 
   35000   -8070.6443   -8070.6443   -8139.0073   -8139.0073    264.57184    264.57184    23601.804    23601.804   -615.06003   -615.06003 
Loop time of 9.38537 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.206 ns/day, 2.607 hours/ns, 106.549 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2307     | 9.2307     | 9.2307     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032621   | 0.032621   | 0.032621   |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10941    | 0.10941    | 0.10941    |   0.0 |  1.17
Other   |            | 0.0126     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136776 ave 136776 max 136776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136776
Ave neighs/atom = 68.388
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 = 253.026890669761, Press = 0.666223537743832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8070.6443   -8070.6443   -8139.0073   -8139.0073    264.57184    264.57184    23601.804    23601.804   -615.06003   -615.06003 
   36000   -8071.3619   -8071.3619   -8137.5966   -8137.5966    256.33524    256.33524    23591.748    23591.748    73.413319    73.413319 
Loop time of 9.01905 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.580 ns/day, 2.505 hours/ns, 110.876 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8662     | 8.8662     | 8.8662     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032762   | 0.032762   | 0.032762   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.087471   | 0.087471   | 0.087471   |   0.0 |  0.97
Other   |            | 0.0326     |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136671 ave 136671 max 136671 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136671
Ave neighs/atom = 68.3355
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 = 253.072820465785, Press = -0.209626357922694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8071.3619   -8071.3619   -8137.5966   -8137.5966    256.33524    256.33524    23591.748    23591.748    73.413319    73.413319 
   37000   -8072.0094   -8072.0094   -8135.9568   -8135.9568     247.4833     247.4833    23590.724    23590.724    369.57392    369.57392 
Loop time of 9.35012 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.241 ns/day, 2.597 hours/ns, 106.950 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2162     | 9.2162     | 9.2162     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032957   | 0.032957   | 0.032957   |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.086849   | 0.086849   | 0.086849   |   0.0 |  0.93
Other   |            | 0.01407    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136800 ave 136800 max 136800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136800
Ave neighs/atom = 68.4
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 = 253.122044700866, Press = 1.64147225847342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8072.0094   -8072.0094   -8135.9568   -8135.9568     247.4833     247.4833    23590.724    23590.724    369.57392    369.57392 
   38000   -8068.4895   -8068.4895   -8135.3164   -8135.3164    258.62717    258.62717    23616.142    23616.142    -1706.295    -1706.295 
Loop time of 9.23707 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.354 ns/day, 2.566 hours/ns, 108.259 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1027     | 9.1027     | 9.1027     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032904   | 0.032904   | 0.032904   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.088608   | 0.088608   | 0.088608   |   0.0 |  0.96
Other   |            | 0.01285    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136766 ave 136766 max 136766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136766
Ave neighs/atom = 68.383
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 = 253.132689015991, Press = -1.28784793576503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8068.4895   -8068.4895   -8135.3164   -8135.3164    258.62717    258.62717    23616.142    23616.142    -1706.295    -1706.295 
   39000   -8072.5121   -8072.5121   -8138.4359   -8138.4359    255.13201    255.13201    23563.036    23563.036    2861.0712    2861.0712 
Loop time of 9.27762 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.313 ns/day, 2.577 hours/ns, 107.786 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0961     | 9.0961     | 9.0961     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032084   | 0.032084   | 0.032084   |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.12692    | 0.12692    | 0.12692    |   0.0 |  1.37
Other   |            | 0.0225     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136818 ave 136818 max 136818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136818
Ave neighs/atom = 68.409
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 = 253.185243631818, Press = 0.916399643151339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8072.5121   -8072.5121   -8138.4359   -8138.4359    255.13201    255.13201    23563.036    23563.036    2861.0712    2861.0712 
   40000     -8069.04     -8069.04   -8137.9916   -8137.9916     266.8499     266.8499    23621.527    23621.527   -2345.7663   -2345.7663 
Loop time of 10.1589 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.505 ns/day, 2.822 hours/ns, 98.436 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.025     | 10.025     | 10.025     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032898   | 0.032898   | 0.032898   |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.087983   | 0.087983   | 0.087983   |   0.0 |  0.87
Other   |            | 0.01324    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136838 ave 136838 max 136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419
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 = 253.238127137236, Press = 0.606871102711629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000     -8069.04     -8069.04   -8137.9916   -8137.9916     266.8499     266.8499    23621.527    23621.527   -2345.7663   -2345.7663 
   41000   -8070.2132   -8070.2132     -8136.33     -8136.33    255.87883    255.87883    23589.412    23589.412    531.20741    531.20741 
Loop time of 9.40542 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.186 ns/day, 2.613 hours/ns, 106.322 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1919     | 9.1919     | 9.1919     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072743   | 0.072743   | 0.072743   |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12783    | 0.12783    | 0.12783    |   0.0 |  1.36
Other   |            | 0.01292    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136743 ave 136743 max 136743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136743
Ave neighs/atom = 68.3715
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
23594.6569151498

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0