# 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 3.5213917642831802*${_u_distance}
variable latticeconst_converted equal 3.5213917642831802*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139176428318
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000586987 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_078420412697_000-files/b'library.Ni_asadi.meam' Ni ./SM_078420412697_000-files/b'Ni_asadi.meam' 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 43665.9620060214    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9620060214*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9620060214 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.962    43665.962    4212.4193    4212.4193 
    1000   -17444.252   -17444.252   -17614.792   -17614.792    329.92152    329.92152    44141.496    44141.496    100.79116    100.79116 
Loop time of 149.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.640 hours/ns, 6.671 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.25     | 149.25     | 149.25     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10017    | 0.10017    | 0.10017    |   0.0 |  0.07
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.53745    | 0.53745    | 0.53745    |   0.0 |  0.36
Other   |            | 0.02009    |            |       |  0.01

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:    156000 ave 156000 max 156000 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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17444.252   -17444.252   -17614.792   -17614.792    329.92152    329.92152    44141.496    44141.496    100.79116    100.79116 
    2000   -17453.894   -17453.894   -17632.079   -17632.079    344.71128    344.71128    44157.033    44157.033   -1742.1524   -1742.1524 
Loop time of 146.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.683 hours/ns, 6.828 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.89     | 145.89     | 145.89     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42964    | 0.42964    | 0.42964    |   0.0 |  0.29
Other   |            | 0.02028    |            |       |  0.01

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:    157319 ave 157319 max 157319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314638 ave 314638 max 314638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314638
Ave neighs/atom = 78.6595
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17453.894   -17453.894   -17632.079   -17632.079    344.71128    344.71128    44157.033    44157.033   -1742.1524   -1742.1524 
    3000   -17453.588   -17453.588   -17628.829   -17628.829    339.01654    339.01654    44123.429    44123.429   -68.615511   -68.615511 
Loop time of 140.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.118 hours/ns, 7.101 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.44     | 140.44     | 140.44     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0898     | 0.0898     | 0.0898     |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.25091    | 0.25091    | 0.25091    |   0.0 |  0.18
Other   |            | 0.04       |            |       |  0.03

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:    157220 ave 157220 max 157220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314440 ave 314440 max 314440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314440
Ave neighs/atom = 78.61
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17453.588   -17453.588   -17628.829   -17628.829    339.01654    339.01654    44123.429    44123.429   -68.615511   -68.615511 
    4000    -17451.01    -17451.01   -17622.251   -17622.251    331.27654    331.27654    44112.661    44112.661    755.32652    755.32652 
Loop time of 135.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.510 hours/ns, 7.405 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.47     | 134.47     | 134.47     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13651    | 0.13651    | 0.13651    |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3859     | 0.3859     | 0.3859     |   0.0 |  0.29
Other   |            | 0.04032    |            |       |  0.03

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:    157204 ave 157204 max 157204 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314408 ave 314408 max 314408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314408
Ave neighs/atom = 78.602
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17451.01    -17451.01   -17622.251   -17622.251    331.27654    331.27654    44112.661    44112.661    755.32652    755.32652 
    5000   -17456.046   -17456.046   -17626.584   -17626.584    329.91743    329.91743    44123.225    44123.225   -33.466776   -33.466776 
Loop time of 133.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.183 hours/ns, 7.471 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.44     | 133.44     | 133.44     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040632   | 0.040632   | 0.040632   |   0.0 |  0.03
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.29431    | 0.29431    | 0.29431    |   0.0 |  0.22
Other   |            | 0.07837    |            |       |  0.06

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:    157292 ave 157292 max 157292 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314584 ave 314584 max 314584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314584
Ave neighs/atom = 78.646
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 = 331.43831507075, Press = -430.951646055296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17456.046   -17456.046   -17626.584   -17626.584    329.91743    329.91743    44123.225    44123.225   -33.466776   -33.466776 
    6000   -17449.861   -17449.861   -17623.866   -17623.866    336.62574    336.62574    44165.308    44165.308   -1455.2134   -1455.2134 
Loop time of 121.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.658 hours/ns, 8.253 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.83     | 120.83     | 120.83     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10029    | 0.10029    | 0.10029    |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20278    | 0.20278    | 0.20278    |   0.0 |  0.17
Other   |            | 0.04019    |            |       |  0.03

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:    157243 ave 157243 max 157243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314486 ave 314486 max 314486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314486
Ave neighs/atom = 78.6215
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 = 332.70677466175, Press = -17.0029863688803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17449.861   -17449.861   -17623.866   -17623.866    336.62574    336.62574    44165.308    44165.308   -1455.2134   -1455.2134 
    7000   -17455.495   -17455.495   -17629.907   -17629.907    337.41273    337.41273    44116.513    44116.513    111.42302    111.42302 
Loop time of 141.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.370 hours/ns, 7.056 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.25     | 141.25     | 141.25     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080048   | 0.080048   | 0.080048   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3449     | 0.3449     | 0.3449     |   0.0 |  0.24
Other   |            | 0.06037    |            |       |  0.04

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:    157260 ave 157260 max 157260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314520 ave 314520 max 314520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314520
Ave neighs/atom = 78.63
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 = 332.960509445815, Press = 21.6945372268751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.495   -17455.495   -17629.907   -17629.907    337.41273    337.41273    44116.513    44116.513    111.42302    111.42302 
    8000   -17452.295   -17452.295   -17626.972   -17626.972      337.925      337.925    44059.458    44059.458    2717.2283    2717.2283 
Loop time of 168.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.758 hours/ns, 5.941 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.91     | 167.91     | 167.91     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039803   | 0.039803   | 0.039803   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32304    | 0.32304    | 0.32304    |   0.0 |  0.19
Other   |            | 0.06017    |            |       |  0.04

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:    157215 ave 157215 max 157215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314430 ave 314430 max 314430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314430
Ave neighs/atom = 78.6075
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 = 332.864558786764, Press = -6.41906566369951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17452.295   -17452.295   -17626.972   -17626.972      337.925      337.925    44059.458    44059.458    2717.2283    2717.2283 
    9000   -17459.039   -17459.039   -17627.731   -17627.731    326.34624    326.34624    44120.892    44120.892   -59.086437   -59.086437 
Loop time of 164.999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.833 hours/ns, 6.061 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    | 164.57     | 164.57     | 164.57     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13999    | 0.13999    | 0.13999    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24386    | 0.24386    | 0.24386    |   0.0 |  0.15
Other   |            | 0.04037    |            |       |  0.02

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:    157301 ave 157301 max 157301 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314602 ave 314602 max 314602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314602
Ave neighs/atom = 78.6505
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 = 332.369830325017, Press = -17.6868182444019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17459.039   -17459.039   -17627.731   -17627.731    326.34624    326.34624    44120.892    44120.892   -59.086437   -59.086437 
   10000   -17454.306   -17454.306   -17627.407   -17627.407    334.87621    334.87621    44147.971    44147.971   -1062.1691   -1062.1691 
Loop time of 165.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.043 hours/ns, 6.033 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    | 165.3      | 165.3      | 165.3      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059987   | 0.059987   | 0.059987   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33394    | 0.33394    | 0.33394    |   0.0 |  0.20
Other   |            | 0.06024    |            |       |  0.04

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:    157213 ave 157213 max 157213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314426 ave 314426 max 314426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314426
Ave neighs/atom = 78.6065
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 = 332.463990676482, Press = -3.53136396423558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.306   -17454.306   -17627.407   -17627.407    334.87621    334.87621    44147.971    44147.971   -1062.1691   -1062.1691 
   11000   -17448.018   -17448.018    -17622.56    -17622.56    337.66352    337.66352    44129.114    44129.114    223.06897    223.06897 
Loop time of 165.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 46.016 hours/ns, 6.036 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    | 165        | 165        | 165        |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16038    | 0.16038    | 0.16038    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44371    | 0.44371    | 0.44371    |   0.0 |  0.27
Other   |            | 0.06015    |            |       |  0.04

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:    157185 ave 157185 max 157185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314370 ave 314370 max 314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.5925
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 = 332.749064454514, Press = -0.464564680195191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17448.018   -17448.018    -17622.56    -17622.56    337.66352    337.66352    44129.114    44129.114    223.06897    223.06897 
   12000   -17454.231   -17454.231   -17626.775   -17626.775    333.79914    333.79914    44112.832    44112.832    523.49466    523.49466 
Loop time of 162.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.531 ns/day, 45.219 hours/ns, 6.143 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    | 162.27     | 162.27     | 162.27     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11984    | 0.11984    | 0.11984    |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37345    | 0.37345    | 0.37345    |   0.0 |  0.23
Other   |            | 0.02029    |            |       |  0.01

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:    157248 ave 157248 max 157248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314496 ave 314496 max 314496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314496
Ave neighs/atom = 78.624
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 = 332.971018545291, Press = -4.30048036860172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17454.231   -17454.231   -17626.775   -17626.775    333.79914    333.79914    44112.832    44112.832    523.49466    523.49466 
   13000   -17449.311   -17449.311   -17621.745   -17621.745    333.58476    333.58476    44146.229    44146.229   -448.49213   -448.49213 
Loop time of 157.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.548 ns/day, 43.802 hours/ns, 6.342 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.21     | 157.21     | 157.21     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10995    | 0.10995    | 0.10995    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32286    | 0.32286    | 0.32286    |   0.0 |  0.20
Other   |            | 0.04016    |            |       |  0.03

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:    157185 ave 157185 max 157185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314370 ave 314370 max 314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.5925
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 = 333.157005166889, Press = -3.73979966140429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17449.311   -17449.311   -17621.745   -17621.745    333.58476    333.58476    44146.229    44146.229   -448.49213   -448.49213 
   14000   -17458.423   -17458.423   -17631.068   -17631.068    333.99364    333.99364      44132.2      44132.2   -714.97102   -714.97102 
Loop time of 152.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.566 ns/day, 42.413 hours/ns, 6.549 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.12     | 152.12     | 152.12     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10015    | 0.10015    | 0.10015    |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42478    | 0.42478    | 0.42478    |   0.0 |  0.28
Other   |            | 0.04061    |            |       |  0.03

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:    157197 ave 157197 max 157197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314394 ave 314394 max 314394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314394
Ave neighs/atom = 78.5985
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 = 333.126277971178, Press = -0.887704445716438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17458.423   -17458.423   -17631.068   -17631.068    333.99364    333.99364      44132.2      44132.2   -714.97102   -714.97102 
   15000   -17452.394   -17452.394   -17624.918   -17624.918    333.75885    333.75885    44105.774    44105.774      951.348      951.348 
Loop time of 150.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.944 hours/ns, 6.623 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.44     | 150.44     | 150.44     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1399     | 0.1399     | 0.1399     |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35936    | 0.35936    | 0.35936    |   0.0 |  0.24
Other   |            | 0.06036    |            |       |  0.04

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:    157185 ave 157185 max 157185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314370 ave 314370 max 314370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314370
Ave neighs/atom = 78.5925
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 = 332.911134419878, Press = -0.445427929274703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17452.394   -17452.394   -17624.918   -17624.918    333.75885    333.75885    44105.774    44105.774      951.348      951.348 
   16000   -17455.614   -17455.614   -17628.392   -17628.392    334.25082    334.25082    44106.919    44106.919    662.33833    662.33833 
Loop time of 150.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.828 hours/ns, 6.641 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.12     | 150.12     | 150.12     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12003    | 0.12003    | 0.12003    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30053    | 0.30053    | 0.30053    |   0.0 |  0.20
Other   |            | 0.04026    |            |       |  0.03

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:    157272 ave 157272 max 157272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314544 ave 314544 max 314544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314544
Ave neighs/atom = 78.636
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 = 332.917872498876, Press = -5.6939354287416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17455.614   -17455.614   -17628.392   -17628.392    334.25082    334.25082    44106.919    44106.919    662.33833    662.33833 
   17000   -17451.379   -17451.379   -17624.633   -17624.633     335.1715     335.1715    44182.339    44182.339   -2247.5471   -2247.5471 
Loop time of 150.939 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.927 hours/ns, 6.625 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.47     | 150.47     | 150.47     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12027    | 0.12027    | 0.12027    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30507    | 0.30507    | 0.30507    |   0.0 |  0.20
Other   |            | 0.04049    |            |       |  0.03

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:    157213 ave 157213 max 157213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314426 ave 314426 max 314426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314426
Ave neighs/atom = 78.6065
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 = 332.917918026709, Press = -4.01938259035678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.379   -17451.379   -17624.633   -17624.633     335.1715     335.1715    44182.339    44182.339   -2247.5471   -2247.5471 
   18000   -17448.582   -17448.582   -17620.757   -17620.757    333.08402    333.08402     44157.72     44157.72   -754.71907   -754.71907 
Loop time of 149.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.618 hours/ns, 6.674 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.34     | 149.34     | 149.34     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10021    | 0.10021    | 0.10021    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36454    | 0.36454    | 0.36454    |   0.0 |  0.24
Other   |            | 0.02038    |            |       |  0.01

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:    157195 ave 157195 max 157195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314390 ave 314390 max 314390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314390
Ave neighs/atom = 78.5975
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 = 333.021403279189, Press = 2.74419949318679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17448.582   -17448.582   -17620.757   -17620.757    333.08402    333.08402     44157.72     44157.72   -754.71907   -754.71907 
   19000   -17454.297   -17454.297   -17627.597   -17627.597    335.26114    335.26114    44086.206    44086.206    1570.8984    1570.8984 
Loop time of 150.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.681 hours/ns, 6.664 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.62     | 149.62     | 149.62     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099978   | 0.099978   | 0.099978   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28527    | 0.28527    | 0.28527    |   0.0 |  0.19
Other   |            | 0.05027    |            |       |  0.03

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:    157208 ave 157208 max 157208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314416 ave 314416 max 314416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314416
Ave neighs/atom = 78.604
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 = 333.120503349101, Press = 0.752368991921937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17454.297   -17454.297   -17627.597   -17627.597    335.26114    335.26114    44086.206    44086.206    1570.8984    1570.8984 
   20000   -17449.645   -17449.645    -17624.56    -17624.56     338.3843     338.3843     44115.06     44115.06    601.21526    601.21526 
Loop time of 151.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.983 hours/ns, 6.616 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.48     | 150.48     | 150.48     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14053    | 0.14053    | 0.14053    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44497    | 0.44497    | 0.44497    |   0.0 |  0.29
Other   |            | 0.07022    |            |       |  0.05

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:    157242 ave 157242 max 157242 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314484 ave 314484 max 314484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314484
Ave neighs/atom = 78.621
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 = 333.22800052455, Press = -3.64593284930997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17449.645   -17449.645    -17624.56    -17624.56     338.3843     338.3843     44115.06     44115.06    601.21526    601.21526 
   21000   -17455.481   -17455.481   -17626.651   -17626.651    331.14127    331.14127    44158.479    44158.479   -1519.9505   -1519.9505 
Loop time of 151.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.022 hours/ns, 6.610 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.8      | 150.8      | 150.8      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12006    | 0.12006    | 0.12006    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3432     | 0.3432     | 0.3432     |   0.0 |  0.23
Other   |            | 0.02026    |            |       |  0.01

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:    157265 ave 157265 max 157265 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314530 ave 314530 max 314530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314530
Ave neighs/atom = 78.6325
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 = 333.314970696273, Press = -2.53043874287955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17455.481   -17455.481   -17626.651   -17626.651    331.14127    331.14127    44158.479    44158.479   -1519.9505   -1519.9505 
   22000   -17450.732   -17450.732   -17623.711   -17623.711    334.63862    334.63862    44144.342    44144.342   -635.45629   -635.45629 
Loop time of 150.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.573 ns/day, 41.850 hours/ns, 6.637 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.18     | 150.18     | 150.18     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12013    | 0.12013    | 0.12013    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32425    | 0.32425    | 0.32425    |   0.0 |  0.22
Other   |            | 0.04036    |            |       |  0.03

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:    157198 ave 157198 max 157198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314396 ave 314396 max 314396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314396
Ave neighs/atom = 78.599
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 = 333.391273311488, Press = 1.67034996908929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17450.732   -17450.732   -17623.711   -17623.711    334.63862    334.63862    44144.342    44144.342   -635.45629   -635.45629 
   23000   -17451.807   -17451.807   -17625.205   -17625.205    335.45052    335.45052    44080.129    44080.129    2000.9085    2000.9085 
Loop time of 147.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.094 hours/ns, 6.760 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.54     | 147.54     | 147.54     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080892   | 0.080892   | 0.080892   |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29548    | 0.29548    | 0.29548    |   0.0 |  0.20
Other   |            | 0.02052    |            |       |  0.01

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:    157182 ave 157182 max 157182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314364 ave 314364 max 314364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314364
Ave neighs/atom = 78.591
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 = 333.355915550047, Press = -0.0899653808459366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17451.807   -17451.807   -17625.205   -17625.205    335.45052    335.45052    44080.129    44080.129    2000.9085    2000.9085 
   24000   -17456.568   -17456.568   -17628.185   -17628.185    332.00562    332.00562    44101.288    44101.288    729.36217    729.36217 
Loop time of 150.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.686 hours/ns, 6.664 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.45     | 149.45     | 149.45     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13992    | 0.13992    | 0.13992    |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41418    | 0.41418    | 0.41418    |   0.0 |  0.28
Other   |            | 0.06035    |            |       |  0.04

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:    157236 ave 157236 max 157236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314472 ave 314472 max 314472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314472
Ave neighs/atom = 78.618
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 = 333.353482730258, Press = -4.93207671860192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17456.568   -17456.568   -17628.185   -17628.185    332.00562    332.00562    44101.288    44101.288    729.36217    729.36217 
   25000   -17452.394   -17452.394   -17623.379   -17623.379    330.78298    330.78298     44215.41     44215.41   -3569.6026   -3569.6026 
Loop time of 154.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 43.003 hours/ns, 6.460 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.33     | 154.33     | 154.33     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12025    | 0.12025    | 0.12025    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30419    | 0.30419    | 0.30419    |   0.0 |  0.20
Other   |            | 0.06032    |            |       |  0.04

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:    157235 ave 157235 max 157235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314470 ave 314470 max 314470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314470
Ave neighs/atom = 78.6175
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 = 333.336049962364, Press = -3.385244530827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17452.394   -17452.394   -17623.379   -17623.379    330.78298    330.78298     44215.41     44215.41   -3569.6026   -3569.6026 
   26000   -17457.118   -17457.118   -17626.654   -17626.654      327.979      327.979    44135.772    44135.772   -558.48969   -558.48969 
Loop time of 152.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.567 ns/day, 42.306 hours/ns, 6.566 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.65     | 151.65     | 151.65     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12001    | 0.12001    | 0.12001    |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49428    | 0.49428    | 0.49428    |   0.0 |  0.32
Other   |            | 0.04057    |            |       |  0.03

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:    157138 ave 157138 max 157138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314276 ave 314276 max 314276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314276
Ave neighs/atom = 78.569
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 = 333.310642386918, Press = 1.01169387163279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17457.118   -17457.118   -17626.654   -17626.654      327.979      327.979    44135.772    44135.772   -558.48969   -558.48969 
   27000   -17450.737   -17450.737   -17624.782   -17624.782    336.70234    336.70234    44102.083    44102.083    1149.3075    1149.3075 
Loop time of 145.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.593 ns/day, 40.475 hours/ns, 6.863 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.28     | 145.28     | 145.28     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083981   | 0.083981   | 0.083981   |   0.0 |  0.06
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26422    | 0.26422    | 0.26422    |   0.0 |  0.18
Other   |            | 0.08044    |            |       |  0.06

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:    157208 ave 157208 max 157208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314416 ave 314416 max 314416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314416
Ave neighs/atom = 78.604
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44127.0259034042

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0