# 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 4.086000084877014*${_u_distance}
variable latticeconst_converted equal 4.086000084877014*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08600008487701
Lattice spacing in x,y,z = 4.086 4.086 4.086
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.86 40.86 40.86)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.011044 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68217.392307166    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68217.392307166*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68217.392307166 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.00431
  ghost atom cutoff = 7.00431
  binsize = 3.50215, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.00431
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11707.905   -11707.905   -11869.776   -11869.776       313.15       313.15    68217.392    68217.392    2534.9944    2534.9944 
    1000   -11539.221   -11539.221   -11706.236   -11706.236    323.10204    323.10204    69912.924    69912.924   -90.007151   -90.007151 
Loop time of 16.7117 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.170 ns/day, 4.642 hours/ns, 59.838 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.06      | 16.06      | 16.06      |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097465   | 0.097465   | 0.097465   |   0.0 |  0.58
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47447    | 0.47447    | 0.47447    |   0.0 |  2.84
Other   |            | 0.07987    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11539.221   -11539.221   -11706.236   -11706.236    323.10204    323.10204    69912.924    69912.924   -90.007151   -90.007151 
    2000    -11556.29    -11556.29   -11716.343   -11716.343    309.63203    309.63203    69850.458    69850.458   -461.31015   -461.31015 
Loop time of 17.3296 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.986 ns/day, 4.814 hours/ns, 57.705 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.763     | 16.763     | 16.763     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09806    | 0.09806    | 0.09806    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40781    | 0.40781    | 0.40781    |   0.0 |  2.35
Other   |            | 0.06044    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316188 ave 316188 max 316188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316188
Ave neighs/atom = 79.047
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11556.29    -11556.29   -11716.343   -11716.343    309.63203    309.63203    69850.458    69850.458   -461.31015   -461.31015 
    3000   -11548.455   -11548.455   -11711.014   -11711.014    314.48071    314.48071    69882.888    69882.888   -150.69457   -150.69457 
Loop time of 17.3689 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.974 ns/day, 4.825 hours/ns, 57.574 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.854     | 16.854     | 16.854     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11778    | 0.11778    | 0.11778    |   0.0 |  0.68
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.37733    | 0.37733    | 0.37733    |   0.0 |  2.17
Other   |            | 0.01998    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316060 ave 316060 max 316060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316060
Ave neighs/atom = 79.015
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11548.455   -11548.455   -11711.014   -11711.014    314.48071    314.48071    69882.888    69882.888   -150.69457   -150.69457 
    4000   -11554.054   -11554.054   -11712.151   -11712.151    305.84894    305.84894    69838.718    69838.718    376.54591    376.54591 
Loop time of 16.8468 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.129 ns/day, 4.680 hours/ns, 59.358 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.156     | 16.156     | 16.156     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09732    | 0.09732    | 0.09732    |   0.0 |  0.58
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.57384    | 0.57384    | 0.57384    |   0.0 |  3.41
Other   |            | 0.01967    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316146 ave 316146 max 316146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316146
Ave neighs/atom = 79.0365
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11554.054   -11554.054   -11712.151   -11712.151    305.84894    305.84894    69838.718    69838.718    376.54591    376.54591 
    5000   -11552.749   -11552.749   -11712.412   -11712.412    308.88041    308.88041    69846.679    69846.679    71.198715    71.198715 
Loop time of 16.5015 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.236 ns/day, 4.584 hours/ns, 60.601 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.897     | 15.897     | 15.897     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096679   | 0.096679   | 0.096679   |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42746    | 0.42746    | 0.42746    |   0.0 |  2.59
Other   |            | 0.0805     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316228 ave 316228 max 316228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316228
Ave neighs/atom = 79.057
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.239633032377, Press = -99.3853341091439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11552.749   -11552.749   -11712.412   -11712.412    308.88041    308.88041    69846.679    69846.679    71.198715    71.198715 
    6000   -11549.725   -11549.725   -11711.945   -11711.945    313.82533    313.82533    69807.732    69807.732    941.73355    941.73355 
Loop time of 17.1254 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.045 ns/day, 4.757 hours/ns, 58.393 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.526     | 16.526     | 16.526     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15826    | 0.15826    | 0.15826    |   0.0 |  0.92
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38115    | 0.38115    | 0.38115    |   0.0 |  2.23
Other   |            | 0.06005    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316130 ave 316130 max 316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.547654833289, Press = -5.77779359399227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11549.725   -11549.725   -11711.945   -11711.945    313.82533    313.82533    69807.732    69807.732    941.73355    941.73355 
    7000   -11552.477   -11552.477   -11711.949   -11711.949    308.50851    308.50851    69807.099    69807.099    805.83241    805.83241 
Loop time of 17.1025 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.052 ns/day, 4.751 hours/ns, 58.471 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.401     | 16.401     | 16.401     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098204   | 0.098204   | 0.098204   |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52302    | 0.52302    | 0.52302    |   0.0 |  3.06
Other   |            | 0.08016    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316252 ave 316252 max 316252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316252
Ave neighs/atom = 79.063
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097838552574, Press = -4.23365789095189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11552.477   -11552.477   -11711.949   -11711.949    308.50851    308.50851    69807.099    69807.099    805.83241    805.83241 
    8000   -11550.957   -11550.957   -11713.161   -11713.161    313.79415    313.79415    69777.617    69777.617    1266.0215    1266.0215 
Loop time of 17.6833 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.886 ns/day, 4.912 hours/ns, 56.551 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.094     | 17.094     | 17.094     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058149   | 0.058149   | 0.058149   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43108    | 0.43108    | 0.43108    |   0.0 |  2.44
Other   |            | 0.1002     |            |       |  0.57

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316380 ave 316380 max 316380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316380
Ave neighs/atom = 79.095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.98033719131, Press = 6.16487812721266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11550.957   -11550.957   -11713.161   -11713.161    313.79415    313.79415    69777.617    69777.617    1266.0215    1266.0215 
    9000   -11554.723   -11554.723   -11714.777   -11714.777    309.63478    309.63478    69883.123    69883.123   -879.32759   -879.32759 
Loop time of 16.7284 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.165 ns/day, 4.647 hours/ns, 59.779 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.22      | 16.22      | 16.22      |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13737    | 0.13737    | 0.13737    |   0.0 |  0.82
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29091    | 0.29091    | 0.29091    |   0.0 |  1.74
Other   |            | 0.07983    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316396 ave 316396 max 316396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316396
Ave neighs/atom = 79.099
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.841373821576, Press = -0.257827884980286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11554.723   -11554.723   -11714.777   -11714.777    309.63478    309.63478    69883.123    69883.123   -879.32759   -879.32759 
   10000   -11551.975   -11551.975   -11713.848   -11713.848    313.15421    313.15421    69892.475    69892.475    -964.5221    -964.5221 
Loop time of 18.0746 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.780 ns/day, 5.021 hours/ns, 55.326 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.315     | 17.315     | 17.315     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097611   | 0.097611   | 0.097611   |   0.0 |  0.54
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.60194    | 0.60194    | 0.60194    |   0.0 |  3.33
Other   |            | 0.06008    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315974 ave 315974 max 315974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315974
Ave neighs/atom = 78.9935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.757645491154, Press = -3.11693563676549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11551.975   -11551.975   -11713.848   -11713.848    313.15421    313.15421    69892.475    69892.475    -964.5221    -964.5221 
   11000   -11553.478   -11553.478   -11713.966   -11713.966    310.47661    310.47661    69806.727    69806.727    646.13314    646.13314 
Loop time of 17.2278 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.015 ns/day, 4.786 hours/ns, 58.046 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.649     | 16.649     | 16.649     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077508   | 0.077508   | 0.077508   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48152    | 0.48152    | 0.48152    |   0.0 |  2.80
Other   |            | 0.01994    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316048 ave 316048 max 316048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316048
Ave neighs/atom = 79.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.577669583211, Press = -9.39155649536266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11553.478   -11553.478   -11713.966   -11713.966    310.47661    310.47661    69806.727    69806.727    646.13314    646.13314 
   12000   -11544.645   -11544.645    -11707.98    -11707.98    315.98232    315.98232    69878.568    69878.568    279.46598    279.46598 
Loop time of 16.8954 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.114 ns/day, 4.693 hours/ns, 59.188 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.397     | 16.397     | 16.397     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03739    | 0.03739    | 0.03739    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40109    | 0.40109    | 0.40109    |   0.0 |  2.37
Other   |            | 0.05992    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316298 ave 316298 max 316298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316298
Ave neighs/atom = 79.0745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911942176455, Press = -3.06491140767748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11544.645   -11544.645    -11707.98    -11707.98    315.98232    315.98232    69878.568    69878.568    279.46598    279.46598 
   13000   -11554.703   -11554.703   -11712.114   -11712.114     304.5225     304.5225    69751.562    69751.562    1960.4315    1960.4315 
Loop time of 17.8878 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.830 ns/day, 4.969 hours/ns, 55.904 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.159     | 17.159     | 17.159     |   0.0 | 95.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097322   | 0.097322   | 0.097322   |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57173    | 0.57173    | 0.57173    |   0.0 |  3.20
Other   |            | 0.05967    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316278 ave 316278 max 316278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316278
Ave neighs/atom = 79.0695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.079918883757, Press = -0.679138945655812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11554.703   -11554.703   -11712.114   -11712.114     304.5225     304.5225    69751.562    69751.562    1960.4315    1960.4315 
   14000   -11545.979   -11545.979   -11711.226   -11711.226    319.68207    319.68207     69897.39     69897.39   -566.72051   -566.72051 
Loop time of 17.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.848 ns/day, 4.951 hours/ns, 56.110 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.134     | 17.134     | 17.134     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10793    | 0.10793    | 0.10793    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52104    | 0.52104    | 0.52104    |   0.0 |  2.92
Other   |            | 0.05933    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316552 ave 316552 max 316552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316552
Ave neighs/atom = 79.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.213359692447, Press = -4.56991940824239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11545.979   -11545.979   -11711.226   -11711.226    319.68207    319.68207     69897.39     69897.39   -566.72051   -566.72051 
   15000   -11553.554   -11553.554   -11714.357   -11714.357    311.08472    311.08472    69825.144    69825.144    227.47671    227.47671 
Loop time of 16.4253 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.260 ns/day, 4.563 hours/ns, 60.882 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.997     | 15.997     | 15.997     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057921   | 0.057921   | 0.057921   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35085    | 0.35085    | 0.35085    |   0.0 |  2.14
Other   |            | 0.01989    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316234 ave 316234 max 316234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316234
Ave neighs/atom = 79.0585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.400583272515, Press = 0.160962463269932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11553.554   -11553.554   -11714.357   -11714.357    311.08472    311.08472    69825.144    69825.144    227.47671    227.47671 
   16000   -11549.948   -11549.948   -11712.013   -11712.013    313.52704    313.52704    69907.761    69907.761   -851.51324   -851.51324 
Loop time of 15.9551 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.415 ns/day, 4.432 hours/ns, 62.676 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.316     | 15.316     | 15.316     |   0.0 | 95.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097543   | 0.097543   | 0.097543   |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46193    | 0.46193    | 0.46193    |   0.0 |  2.90
Other   |            | 0.08006    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316122 ave 316122 max 316122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316122
Ave neighs/atom = 79.0305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.443342890366, Press = 0.705049998411212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11549.948   -11549.948   -11712.013   -11712.013    313.52704    313.52704    69907.761    69907.761   -851.51324   -851.51324 
   17000   -11554.384   -11554.384   -11716.425   -11716.425     313.4792     313.4792    69876.378    69876.378   -912.68252   -912.68252 
Loop time of 16.4177 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.263 ns/day, 4.560 hours/ns, 60.910 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.813     | 15.813     | 15.813     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1353     | 0.1353     | 0.1353     |   0.0 |  0.82
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42991    | 0.42991    | 0.42991    |   0.0 |  2.62
Other   |            | 0.03932    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316088 ave 316088 max 316088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316088
Ave neighs/atom = 79.022
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 = 313.46231541995, Press = 1.04496388426038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11554.384   -11554.384   -11716.425   -11716.425     313.4792     313.4792    69876.378    69876.378   -912.68252   -912.68252 
   18000   -11551.089   -11551.089   -11712.242   -11712.242    311.76131    311.76131    69841.345    69841.345     237.0205     237.0205 
Loop time of 17.4929 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.939 ns/day, 4.859 hours/ns, 57.166 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.936     | 16.936     | 16.936     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097665   | 0.097665   | 0.097665   |   0.0 |  0.56
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.41986    | 0.41986    | 0.41986    |   0.0 |  2.40
Other   |            | 0.03963    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315982 ave 315982 max 315982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315982
Ave neighs/atom = 78.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.463347370844, Press = -0.0133234210149039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11551.089   -11551.089   -11712.242   -11712.242    311.76131    311.76131    69841.345    69841.345     237.0205     237.0205 
   19000   -11551.084   -11551.084   -11714.175   -11714.175    315.51049    315.51049    69843.522    69843.522   -77.504896   -77.504896 
Loop time of 16.7172 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.168 ns/day, 4.644 hours/ns, 59.819 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.057     | 16.057     | 16.057     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057832   | 0.057832   | 0.057832   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.58214    | 0.58214    | 0.58214    |   0.0 |  3.48
Other   |            | 0.02042    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316130 ave 316130 max 316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69848.3642177604

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0