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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.519999995827675*${_u_distance}
variable latticeconst_converted equal 3.519999995827675*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999999582767
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000504971 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2078449095    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2078449095*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2078449095 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.4527
  ghost atom cutoff = 8.4527
  binsize = 4.22635, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4527
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.208    43614.208    3710.9967    3710.9967 
    1000    -17482.13    -17482.13   -17643.955   -17643.955      313.062      313.062    44169.851    44169.851    1382.6217    1382.6217 
Loop time of 47.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.827 ns/day, 13.133 hours/ns, 21.151 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.475     | 46.475     | 46.475     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15454    | 0.15454    | 0.15454    |   0.0 |  0.33
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.56733    | 0.56733    | 0.56733    |   0.0 |  1.20
Other   |            | 0.08124    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17482.13    -17482.13   -17643.955   -17643.955      313.062      313.062    44169.851    44169.851    1382.6217    1382.6217 
    2000   -17496.463   -17496.463   -17646.675   -17646.675    290.59529    290.59529    44170.392    44170.392    675.83907    675.83907 
Loop time of 48.9745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.764 ns/day, 13.604 hours/ns, 20.419 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.479     | 48.479     | 48.479     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073372   | 0.073372   | 0.073372   |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38119    | 0.38119    | 0.38119    |   0.0 |  0.78
Other   |            | 0.04141    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893092 ave 893092 max 893092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893092
Ave neighs/atom = 223.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.463   -17496.463   -17646.675   -17646.675    290.59529    290.59529    44170.392    44170.392    675.83907    675.83907 
    3000   -17490.739   -17490.739   -17647.367   -17647.367    303.00803    303.00803     44170.95     44170.95    807.68812    807.68812 
Loop time of 48.7292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.536 hours/ns, 20.522 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.083     | 48.083     | 48.083     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15405    | 0.15405    | 0.15405    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43116    | 0.43116    | 0.43116    |   0.0 |  0.88
Other   |            | 0.06145    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893388 ave 893388 max 893388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893388
Ave neighs/atom = 223.347
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17490.739   -17490.739   -17647.367   -17647.367    303.00803    303.00803     44170.95     44170.95    807.68812    807.68812 
    4000   -17492.424   -17492.424   -17644.631   -17644.631    294.45489    294.45489     44178.85     44178.85    694.96603    694.96603 
Loop time of 45.1456 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.914 ns/day, 12.540 hours/ns, 22.151 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.621     | 44.621     | 44.621     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11299    | 0.11299    | 0.11299    |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37043    | 0.37043    | 0.37043    |   0.0 |  0.82
Other   |            | 0.04118    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893234 ave 893234 max 893234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893234
Ave neighs/atom = 223.309
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.424   -17492.424   -17644.631   -17644.631    294.45489    294.45489     44178.85     44178.85    694.96603    694.96603 
    5000   -17493.596   -17493.596   -17649.291   -17649.291    301.20336    301.20336    44191.195    44191.195   -338.04345   -338.04345 
Loop time of 45.1559 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.543 hours/ns, 22.145 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.58      | 44.58      | 44.58      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11313    | 0.11313    | 0.11313    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4413     | 0.4413     | 0.4413     |   0.0 |  0.98
Other   |            | 0.02117    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893160 ave 893160 max 893160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893160
Ave neighs/atom = 223.29
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 = 294.83746815099, Press = 148.111164197727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17493.596   -17493.596   -17649.291   -17649.291    301.20336    301.20336    44191.195    44191.195   -338.04345   -338.04345 
    6000   -17489.783   -17489.783   -17643.818   -17643.818    297.99164    297.99164    44172.849    44172.849    1099.7188    1099.7188 
Loop time of 46.6989 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.117     | 46.117     | 46.117     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093578   | 0.093578   | 0.093578   |   0.0 |  0.20
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42671    | 0.42671    | 0.42671    |   0.0 |  0.91
Other   |            | 0.06128    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893262 ave 893262 max 893262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893262
Ave neighs/atom = 223.315
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 = 292.656723655987, Press = 12.9408093601058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17489.783   -17489.783   -17643.818   -17643.818    297.99164    297.99164    44172.849    44172.849    1099.7188    1099.7188 
    7000   -17495.336   -17495.336   -17644.785   -17644.785    289.12045    289.12045    44124.613    44124.613    2765.2028    2765.2028 
Loop time of 46.3246 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.865 ns/day, 12.868 hours/ns, 21.587 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.712     | 45.712     | 45.712     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093859   | 0.093859   | 0.093859   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42674    | 0.42674    | 0.42674    |   0.0 |  0.92
Other   |            | 0.09161    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893292 ave 893292 max 893292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893292
Ave neighs/atom = 223.323
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 = 293.106546299029, Press = 8.56905350016349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17495.336   -17495.336   -17644.785   -17644.785    289.12045    289.12045    44124.613    44124.613    2765.2028    2765.2028 
    8000   -17492.232   -17492.232   -17645.399   -17645.399    296.31172    296.31172    44141.287    44141.287    2127.6381    2127.6381 
Loop time of 46.2883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.867 ns/day, 12.858 hours/ns, 21.604 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.629     | 45.629     | 45.629     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1331     | 0.1331     | 0.1331     |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46527    | 0.46527    | 0.46527    |   0.0 |  1.01
Other   |            | 0.06127    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893498 ave 893498 max 893498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893498
Ave neighs/atom = 223.375
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 = 292.896047844413, Press = 4.74199729518374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17492.232   -17492.232   -17645.399   -17645.399    296.31172    296.31172    44141.287    44141.287    2127.6381    2127.6381 
    9000   -17490.569   -17490.569    -17644.03    -17644.03    296.87936    296.87936    44173.711    44173.711    1040.7169    1040.7169 
Loop time of 46.7223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.978 hours/ns, 21.403 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.911     | 45.911     | 45.911     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2035     | 0.2035     | 0.2035     |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52686    | 0.52686    | 0.52686    |   0.0 |  1.13
Other   |            | 0.08124    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893628 ave 893628 max 893628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893628
Ave neighs/atom = 223.407
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 = 293.339341378341, Press = 2.87686182295245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17490.569   -17490.569    -17644.03    -17644.03    296.87936    296.87936    44173.711    44173.711    1040.7169    1040.7169 
   10000   -17491.633   -17491.633   -17645.473   -17645.473     297.6126     297.6126    44186.932    44186.932    335.65001    335.65001 
Loop time of 45.6234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.673 hours/ns, 21.919 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.161     | 45.161     | 45.161     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093396   | 0.093396   | 0.093396   |   0.0 |  0.20
Output  | 0.001893   | 0.001893   | 0.001893   |   0.0 |  0.00
Modify  | 0.31848    | 0.31848    | 0.31848    |   0.0 |  0.70
Other   |            | 0.04883    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893298 ave 893298 max 893298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893298
Ave neighs/atom = 223.325
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 = 293.464767129269, Press = 2.10109104365199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17491.633   -17491.633   -17645.473   -17645.473     297.6126     297.6126    44186.932    44186.932    335.65001    335.65001 
   11000   -17493.551   -17493.551   -17643.178   -17643.178      289.463      289.463    44180.438    44180.438    792.79809    792.79809 
Loop time of 45.2027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.556 hours/ns, 22.123 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.572     | 44.572     | 44.572     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17328    | 0.17328    | 0.17328    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4157     | 0.4157     | 0.4157     |   0.0 |  0.92
Other   |            | 0.04119    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  892966 ave 892966 max 892966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892966
Ave neighs/atom = 223.242
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 = 293.359205177242, Press = 1.51766305053041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17493.551   -17493.551   -17643.178   -17643.178      289.463      289.463    44180.438    44180.438    792.79809    792.79809 
   12000   -17487.879   -17487.879   -17639.716   -17639.716    293.73829    293.73829    44199.597    44199.597    474.46298    474.46298 
Loop time of 43.7558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.975 ns/day, 12.154 hours/ns, 22.854 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.103     | 43.103     | 43.103     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099285   | 0.099285   | 0.099285   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49263    | 0.49263    | 0.49263    |   0.0 |  1.13
Other   |            | 0.06115    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893138 ave 893138 max 893138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893138
Ave neighs/atom = 223.285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.508834303145, Press = -2.46630798774146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17487.879   -17487.879   -17639.716   -17639.716    293.73829    293.73829    44199.597    44199.597    474.46298    474.46298 
   13000   -17491.723   -17491.723   -17641.484   -17641.484    289.72289    289.72289    44206.857    44206.857   -153.29682   -153.29682 
Loop time of 44.1413 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.642     | 43.642     | 43.642     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093497   | 0.093497   | 0.093497   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36453    | 0.36453    | 0.36453    |   0.0 |  0.83
Other   |            | 0.04107    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  892876 ave 892876 max 892876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892876
Ave neighs/atom = 223.219
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 = 293.442986534241, Press = -3.73820273415504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17491.723   -17491.723   -17641.484   -17641.484    289.72289    289.72289    44206.857    44206.857   -153.29682   -153.29682 
   14000   -17494.317   -17494.317   -17643.831   -17643.831     289.2463     289.2463    44194.813    44194.813     75.80024     75.80024 
Loop time of 43.4261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.063 hours/ns, 23.028 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.778     | 42.778     | 42.778     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23369    | 0.23369    | 0.23369    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35354    | 0.35354    | 0.35354    |   0.0 |  0.81
Other   |            | 0.06112    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  892952 ave 892952 max 892952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892952
Ave neighs/atom = 223.238
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 = 293.375474898034, Press = -4.01255783247853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.317   -17494.317   -17643.831   -17643.831     289.2463     289.2463    44194.813    44194.813     75.80024     75.80024 
   15000    -17492.21    -17492.21   -17641.876   -17641.876    289.53844    289.53844    44192.834    44192.834     372.5191     372.5191 
Loop time of 43.2014 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.000 ns/day, 12.000 hours/ns, 23.147 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.692     | 42.692     | 42.692     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073126   | 0.073126   | 0.073126   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37516    | 0.37516    | 0.37516    |   0.0 |  0.87
Other   |            | 0.06117    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893162 ave 893162 max 893162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893162
Ave neighs/atom = 223.291
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 = 293.352166968612, Press = -4.31242557849616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17492.21    -17492.21   -17641.876   -17641.876    289.53844    289.53844    44192.834    44192.834     372.5191     372.5191 
   16000   -17497.801   -17497.801   -17646.075   -17646.075    286.84434    286.84434    44163.864    44163.864     959.7628     959.7628 
Loop time of 43.799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.973 ns/day, 12.166 hours/ns, 22.832 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.211     | 43.211     | 43.211     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19949    | 0.19949    | 0.19949    |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.32723    | 0.32723    | 0.32723    |   0.0 |  0.75
Other   |            | 0.06117    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  892820 ave 892820 max 892820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892820
Ave neighs/atom = 223.205
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 = 293.181571901425, Press = -5.1933749030202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17497.801   -17497.801   -17646.075   -17646.075    286.84434    286.84434    44163.864    44163.864     959.7628     959.7628 
   17000    -17494.43    -17494.43   -17643.797   -17643.797    288.95974    288.95974     44170.12     44170.12    1103.4706    1103.4706 
Loop time of 42.7999 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.019 ns/day, 11.889 hours/ns, 23.365 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.383     | 42.383     | 42.383     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074554   | 0.074554   | 0.074554   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32172    | 0.32172    | 0.32172    |   0.0 |  0.75
Other   |            | 0.02101    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893364 ave 893364 max 893364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893364
Ave neighs/atom = 223.341
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 = 293.150247565742, Press = -6.7977689668137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17494.43    -17494.43   -17643.797   -17643.797    288.95974    288.95974     44170.12     44170.12    1103.4706    1103.4706 
   18000   -17491.064   -17491.064   -17641.562   -17641.562    291.14748    291.14748    44188.382    44188.382    659.54236    659.54236 
Loop time of 41.4249 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.086 ns/day, 11.507 hours/ns, 24.140 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.885     | 40.885     | 40.885     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21335    | 0.21335    | 0.21335    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30544    | 0.30544    | 0.30544    |   0.0 |  0.74
Other   |            | 0.02124    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893258 ave 893258 max 893258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893258
Ave neighs/atom = 223.315
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 = 293.070089829751, Press = -2.09896308929451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17491.064   -17491.064   -17641.562   -17641.562    291.14748    291.14748    44188.382    44188.382    659.54236    659.54236 
   19000   -17494.213   -17494.213   -17644.703   -17644.703    291.13232    291.13232    44182.676    44182.676    480.28815    480.28815 
Loop time of 41.0919 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.562     | 40.562     | 40.562     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09312    | 0.09312    | 0.09312    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39512    | 0.39512    | 0.39512    |   0.0 |  0.96
Other   |            | 0.04127    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  892994 ave 892994 max 892994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892994
Ave neighs/atom = 223.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44196.7368654713

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0