# 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 3.615000136196613*${_u_distance}
variable latticeconst_converted equal 3.615000136196613*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500013619661
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000444889 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_399364650444_000-files/b'CuTa_LJ15_2014.angdep' Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6387145441    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6387145441/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6387145441/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6387145441/(1*1*${_u_distance})
variable      V0_metal equal 47241.6387145441/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6387145441*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6387145441 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 = 8.15096
  ghost atom cutoff = 8.15096
  binsize = 4.07548, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47241.639    47241.639    3426.1085    3426.1085 
    1000   -13844.546   -13844.546   -13998.703   -13998.703    298.22728    298.22728    47956.458    47956.458   -1079.0179   -1079.0179 
Loop time of 44.5339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.940 ns/day, 12.371 hours/ns, 22.455 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.224     | 44.224     | 44.224     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055468   | 0.055468   | 0.055468   |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.23235    | 0.23235    | 0.23235    |   0.0 |  0.52
Other   |            | 0.02215    |            |       |  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:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13844.546   -13844.546   -13998.703   -13998.703    298.22728    298.22728    47956.458    47956.458   -1079.0179   -1079.0179 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59452    289.59452    47873.802    47873.802    149.94533    149.94533 
Loop time of 46.7226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.979 hours/ns, 21.403 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.28      | 46.28      | 46.28      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096788   | 0.096788   | 0.096788   |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28344    | 0.28344    | 0.28344    |   0.0 |  0.61
Other   |            | 0.0624     |            |       |  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:    380161 ave 380161 max 380161 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380161
Ave neighs/atom = 95.0403
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59452    289.59452    47873.802    47873.802    149.94533    149.94533 
    3000   -13849.869   -13849.869   -13998.475   -13998.475    287.48899    287.48899    47931.138    47931.138   -479.20109   -479.20109 
Loop time of 44.2199 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.283 hours/ns, 22.614 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.749     | 43.749     | 43.749     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07536    | 0.07536    | 0.07536    |   0.0 |  0.17
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.35368    | 0.35368    | 0.35368    |   0.0 |  0.80
Other   |            | 0.04215    |            |       |  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:    381109 ave 381109 max 381109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381109
Ave neighs/atom = 95.2772
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13849.869   -13849.869   -13998.475   -13998.475    287.48899    287.48899    47931.138    47931.138   -479.20109   -479.20109 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17728    287.17728     47866.62     47866.62    545.09725    545.09725 
Loop time of 43.3226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.994 ns/day, 12.034 hours/ns, 23.083 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.903     | 42.903     | 42.903     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094965   | 0.094965   | 0.094965   |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30274    | 0.30274    | 0.30274    |   0.0 |  0.70
Other   |            | 0.0222     |            |       |  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:    380355 ave 380355 max 380355 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380355
Ave neighs/atom = 95.0888
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17728    287.17728     47866.62     47866.62    545.09725    545.09725 
    5000   -13850.101   -13850.101   -13999.331   -13999.331    288.69393    288.69393     47899.48     47899.48    400.33536    400.33536 
Loop time of 46.6307 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.853 ns/day, 12.953 hours/ns, 21.445 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.268     | 46.268     | 46.268     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075227   | 0.075227   | 0.075227   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24545    | 0.24545    | 0.24545    |   0.0 |  0.53
Other   |            | 0.0423     |            |       |  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:    381274 ave 381274 max 381274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381274
Ave neighs/atom = 95.3185
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 = 297.151096651197, Press = -640.183321069116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13850.101   -13850.101   -13999.331   -13999.331    288.69393    288.69393     47899.48     47899.48    400.33536    400.33536 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19119    291.19119     47888.17     47888.17   -135.74971   -135.74971 
Loop time of 47.4792 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.820 ns/day, 13.189 hours/ns, 21.062 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.006     | 47.006     | 47.006     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095269   | 0.095269   | 0.095269   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35515    | 0.35515    | 0.35515    |   0.0 |  0.75
Other   |            | 0.02238    |            |       |  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:    380636 ave 380636 max 380636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380636
Ave neighs/atom = 95.159
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 = 293.07069632419, Press = -6.34619642902642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19119    291.19119     47888.17     47888.17   -135.74971   -135.74971 
    7000     -13852.6     -13852.6   -14005.805   -14005.805    296.38574    296.38574    47874.094    47874.094    534.96873    534.96873 
Loop time of 44.0311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.231 hours/ns, 22.711 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.606     | 43.606     | 43.606     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094953   | 0.094953   | 0.094953   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26723    | 0.26723    | 0.26723    |   0.0 |  0.61
Other   |            | 0.06255    |            |       |  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:    381031 ave 381031 max 381031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381031
Ave neighs/atom = 95.2578
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 = 293.405797441457, Press = -32.2294045378492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -13852.6     -13852.6   -14005.805   -14005.805    296.38574    296.38574    47874.094    47874.094    534.96873    534.96873 
    8000   -13850.857   -13850.857   -14002.739   -14002.739    293.82617    293.82617    47981.253    47981.253   -2330.7522   -2330.7522 
Loop time of 43.2792 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.996 ns/day, 12.022 hours/ns, 23.106 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.857     | 42.857     | 42.857     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074384   | 0.074384   | 0.074384   |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30591    | 0.30591    | 0.30591    |   0.0 |  0.71
Other   |            | 0.04196    |            |       |  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:    381139 ave 381139 max 381139 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381139
Ave neighs/atom = 95.2848
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 = 292.981831813968, Press = -1.57534960910281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13850.857   -13850.857   -14002.739   -14002.739    293.82617    293.82617    47981.253    47981.253   -2330.7522   -2330.7522 
    9000   -13856.644   -13856.644    -14007.94    -14007.94    292.69193    292.69193    47821.889    47821.889    1775.0142    1775.0142 
Loop time of 45.1007 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.916 ns/day, 12.528 hours/ns, 22.173 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.698     | 44.698     | 44.698     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11484    | 0.11484    | 0.11484    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26603    | 0.26603    | 0.26603    |   0.0 |  0.59
Other   |            | 0.02187    |            |       |  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:    380058 ave 380058 max 380058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380058
Ave neighs/atom = 95.0145
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 = 293.250291647269, Press = -4.17532871249512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13856.644   -13856.644    -14007.94    -14007.94    292.69193    292.69193    47821.889    47821.889    1775.0142    1775.0142 
   10000   -13846.986   -13846.986   -14000.395   -14000.395    296.78004    296.78004    47949.372    47949.372   -1047.3251   -1047.3251 
Loop time of 44.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.361 hours/ns, 22.471 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.137     | 44.137     | 44.137     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094229   | 0.094229   | 0.094229   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24734    | 0.24734    | 0.24734    |   0.0 |  0.56
Other   |            | 0.0225     |            |       |  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:    381604 ave 381604 max 381604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381604
Ave neighs/atom = 95.401
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 = 293.402098897903, Press = -10.794310581983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13846.986   -13846.986   -14000.395   -14000.395    296.78004    296.78004    47949.372    47949.372   -1047.3251   -1047.3251 
   11000   -13854.841   -13854.841   -14004.165   -14004.165    288.87798    288.87798    47863.271    47863.271    930.94089    930.94089 
Loop time of 44.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.360 hours/ns, 22.474 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.084     | 44.084     | 44.084     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084579   | 0.084579   | 0.084579   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28546    | 0.28546    | 0.28546    |   0.0 |  0.64
Other   |            | 0.04191    |            |       |  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:    380457 ave 380457 max 380457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380457
Ave neighs/atom = 95.1142
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 = 293.583313360435, Press = -0.765158757157393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13854.841   -13854.841   -14004.165   -14004.165    288.87798    288.87798    47863.271    47863.271    930.94089    930.94089 
   12000   -13846.189   -13846.189   -14000.655   -14000.655    298.82408    298.82408    47936.479    47936.479   -705.89997   -705.89997 
Loop time of 46.2204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.869 ns/day, 12.839 hours/ns, 21.635 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.838     | 45.838     | 45.838     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10395    | 0.10395    | 0.10395    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25608    | 0.25608    | 0.25608    |   0.0 |  0.55
Other   |            | 0.02217    |            |       |  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:    381338 ave 381338 max 381338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381338
Ave neighs/atom = 95.3345
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 = 293.700669278638, Press = -9.36927335728199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13846.189   -13846.189   -14000.655   -14000.655    298.82408    298.82408    47936.479    47936.479   -705.89997   -705.89997 
   13000   -13858.443   -13858.443   -14006.563   -14006.563     286.5475     286.5475    47892.155    47892.155    -156.3753    -156.3753 
Loop time of 51.1039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.691 ns/day, 14.196 hours/ns, 19.568 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.605     | 50.605     | 50.605     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13446    | 0.13446    | 0.13446    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30211    | 0.30211    | 0.30211    |   0.0 |  0.59
Other   |            | 0.06185    |            |       |  0.12

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:    380459 ave 380459 max 380459 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380459
Ave neighs/atom = 95.1148
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 = 293.710007257675, Press = -0.00994419431484448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13858.443   -13858.443   -14006.563   -14006.563     286.5475     286.5475    47892.155    47892.155    -156.3753    -156.3753 
   14000   -13851.671   -13851.671   -14005.671   -14005.671    297.92355    297.92355    47885.476    47885.476    265.94552    265.94552 
Loop time of 49.0208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.763 ns/day, 13.617 hours/ns, 20.399 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.574     | 48.574     | 48.574     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30125    | 0.30125    | 0.30125    |   0.0 |  0.61
Other   |            | 0.02166    |            |       |  0.04

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:    380997 ave 380997 max 380997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380997
Ave neighs/atom = 95.2493
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 = 293.56825008823, Press = -4.84982771867692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13851.671   -13851.671   -14005.671   -14005.671    297.92355    297.92355    47885.476    47885.476    265.94552    265.94552 
   15000    -13850.98    -13850.98   -14003.719   -14003.719    295.48303    295.48303    47917.096    47917.096   -509.86808   -509.86808 
Loop time of 48.0476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.798 ns/day, 13.347 hours/ns, 20.813 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.589     | 47.589     | 47.589     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053779   | 0.053779   | 0.053779   |   0.0 |  0.11
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36328    | 0.36328    | 0.36328    |   0.0 |  0.76
Other   |            | 0.0419     |            |       |  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:    381076 ave 381076 max 381076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381076
Ave neighs/atom = 95.269
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 = 293.433740462664, Press = -2.18384598576985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13850.98    -13850.98   -14003.719   -14003.719    295.48303    295.48303    47917.096    47917.096   -509.86808   -509.86808 
   16000   -13853.961   -13853.961   -14006.832   -14006.832    295.73798    295.73798     47866.98     47866.98    550.21443    550.21443 
Loop time of 49.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.756 hours/ns, 20.193 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.973     | 48.973     | 48.973     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10323    | 0.10323    | 0.10323    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42369    | 0.42369    | 0.42369    |   0.0 |  0.86
Other   |            | 0.02186    |            |       |  0.04

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:    380646 ave 380646 max 380646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380646
Ave neighs/atom = 95.1615
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 = 293.517929840191, Press = -3.23940583899634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13853.961   -13853.961   -14006.832   -14006.832    295.73798    295.73798     47866.98     47866.98    550.21443    550.21443 
   17000   -13854.344   -13854.344   -14004.319   -14004.319    290.13712    290.13712    47990.179    47990.179   -2760.9708   -2760.9708 
Loop time of 50.8571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.379     | 50.379     | 50.379     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093319   | 0.093319   | 0.093319   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34359    | 0.34359    | 0.34359    |   0.0 |  0.68
Other   |            | 0.04166    |            |       |  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:    381091 ave 381091 max 381091 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381091
Ave neighs/atom = 95.2728
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 = 293.418206843234, Press = -5.53482095680073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13854.344   -13854.344   -14004.319   -14004.319    290.13712    290.13712    47990.179    47990.179   -2760.9708   -2760.9708 
   18000   -13857.413   -13857.413   -14007.304   -14007.304    289.97301    289.97301    47829.402    47829.402    1632.8797    1632.8797 
Loop time of 45.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.889 ns/day, 12.704 hours/ns, 21.866 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.351     | 45.351     | 45.351     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13399    | 0.13399    | 0.13399    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20578    | 0.20578    | 0.20578    |   0.0 |  0.45
Other   |            | 0.04185    |            |       |  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:    379947 ave 379947 max 379947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379947
Ave neighs/atom = 94.9868
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 = 293.375711570273, Press = 0.615785349222263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13857.413   -13857.413   -14007.304   -14007.304    289.97301    289.97301    47829.402    47829.402    1632.8797    1632.8797 
   19000    -13857.78    -13857.78   -14005.308   -14005.308    285.40471    285.40471    47906.546    47906.546   -492.07728   -492.07728 
Loop time of 51.5218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.677 ns/day, 14.312 hours/ns, 19.409 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.889     | 50.889     | 50.889     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093889   | 0.093889   | 0.093889   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45633    | 0.45633    | 0.45633    |   0.0 |  0.89
Other   |            | 0.0821     |            |       |  0.16

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:    381575 ave 381575 max 381575 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381575
Ave neighs/atom = 95.3937
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 = 293.281787199487, Press = -4.84059123927701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13857.78    -13857.78   -14005.308   -14005.308    285.40471    285.40471    47906.546    47906.546   -492.07728   -492.07728 
   20000   -13852.252   -13852.252   -14007.216   -14007.216    299.78848    299.78848    47885.857    47885.857    90.465464    90.465464 
Loop time of 50.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.707 ns/day, 14.057 hours/ns, 19.760 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.187     | 50.187     | 50.187     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053873   | 0.053873   | 0.053873   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30424    | 0.30424    | 0.30424    |   0.0 |  0.60
Other   |            | 0.06172    |            |       |  0.12

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:    380774 ave 380774 max 380774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380774
Ave neighs/atom = 95.1935
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 = 293.266290895965, Press = -0.430834304714305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13852.252   -13852.252   -14007.216   -14007.216    299.78848    299.78848    47885.857    47885.857    90.465464    90.465464 
   21000   -13855.155   -13855.155   -14005.482   -14005.482    290.81804    290.81804    47899.655    47899.655   -209.92888   -209.92888 
Loop time of 48.2644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.407 hours/ns, 20.719 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.828     | 47.828     | 47.828     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11018    | 0.11018    | 0.11018    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26429    | 0.26429    | 0.26429    |   0.0 |  0.55
Other   |            | 0.06184    |            |       |  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:    381137 ave 381137 max 381137 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381137
Ave neighs/atom = 95.2843
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 = 293.376052998763, Press = -3.83901338295826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13855.155   -13855.155   -14005.482   -14005.482    290.81804    290.81804    47899.655    47899.655   -209.92888   -209.92888 
   22000   -13852.596   -13852.596   -14003.508   -14003.508    291.94984    291.94984    47893.144    47893.144    193.47342    193.47342 
Loop time of 45.3675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.948     | 44.948     | 44.948     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24405    | 0.24405    | 0.24405    |   0.0 |  0.54
Other   |            | 0.06181    |            |       |  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:    381132 ave 381132 max 381132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381132
Ave neighs/atom = 95.283
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 = 293.34837820021, Press = 1.71676225090122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13852.596   -13852.596   -14003.508   -14003.508    291.94984    291.94984    47893.144    47893.144    193.47342    193.47342 
   23000   -13858.538   -13858.538   -14008.306   -14008.306    289.73701    289.73701    47857.347    47857.347    740.15918    740.15918 
Loop time of 43.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.004 ns/day, 11.975 hours/ns, 23.196 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.714     | 42.714     | 42.714     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092635   | 0.092635   | 0.092635   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26285    | 0.26285    | 0.26285    |   0.0 |  0.61
Other   |            | 0.04153    |            |       |  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:    381078 ave 381078 max 381078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381078
Ave neighs/atom = 95.2695
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 = 293.287014079396, Press = -5.19376985806707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13858.538   -13858.538   -14008.306   -14008.306    289.73701    289.73701    47857.347    47857.347    740.15918    740.15918 
   24000   -13853.453   -13853.453    -14003.61    -14003.61    290.48768    290.48768    47922.123    47922.123   -693.17748   -693.17748 
Loop time of 46.5968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.854 ns/day, 12.944 hours/ns, 21.461 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.148     | 46.148     | 46.148     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073062   | 0.073062   | 0.073062   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33395    | 0.33395    | 0.33395    |   0.0 |  0.72
Other   |            | 0.04186    |            |       |  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:    381355 ave 381355 max 381355 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381355
Ave neighs/atom = 95.3388
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
47892.7475084467

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0