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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.073718130588532*${_u_distance}
variable latticeconst_converted equal 4.073718130588532*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07371813058853
Lattice spacing in x,y,z = 4.07372 4.07372 4.07372
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7372 40.7372 40.7372)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048089 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67604.0832326439    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*1*${_u_distance})
variable      V0_metal equal 67604.0832326439/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67604.0832326439*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67604.0832326439 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.2864
  ghost atom cutoff = 9.2864
  binsize = 4.6432, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2864
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12137.302   -12137.302   -12268.158   -12268.158       253.15       253.15    67604.083    67604.083    2067.4619    2067.4619 
    1000   -11986.418   -11986.418   -12124.523   -12124.523    267.17271    267.17271    69360.304    69360.304    131.99793    131.99793 
Loop time of 60.7864 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.885 hours/ns, 16.451 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.071     | 60.071     | 60.071     |   0.0 | 98.82
Neigh   | 0.04222    | 0.04222    | 0.04222    |   0.0 |  0.07
Comm    | 0.1942     | 0.1942     | 0.1942     |   0.0 |  0.32
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.43673    | 0.43673    | 0.43673    |   0.0 |  0.72
Other   |            | 0.04199    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774572 ave 774572 max 774572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774572
Ave neighs/atom = 193.643
Neighbor list builds = 1
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11986.418   -11986.418   -12124.523   -12124.523    267.17271    267.17271    69360.304    69360.304    131.99793    131.99793 
    2000   -12001.458   -12001.458   -12130.784   -12130.784    250.18977    250.18977    69364.426    69364.426   -463.58393   -463.58393 
Loop time of 58.5615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.475 ns/day, 16.267 hours/ns, 17.076 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.054     | 58.054     | 58.054     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16871    | 0.16871    | 0.16871    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29704    | 0.29704    | 0.29704    |   0.0 |  0.51
Other   |            | 0.04207    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776012 ave 776012 max 776012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776012
Ave neighs/atom = 194.003
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12001.458   -12001.458   -12130.784   -12130.784    250.18977    250.18977    69364.426    69364.426   -463.58393   -463.58393 
    3000   -11996.046   -11996.046   -12128.928   -12128.928    257.06789    257.06789    69347.805    69347.805   -84.053699   -84.053699 
Loop time of 52.9377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.632 ns/day, 14.705 hours/ns, 18.890 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.393     | 52.393     | 52.393     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11441    | 0.11441    | 0.11441    |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40834    | 0.40834    | 0.40834    |   0.0 |  0.77
Other   |            | 0.02217    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776118 ave 776118 max 776118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776118
Ave neighs/atom = 194.03
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11996.046   -11996.046   -12128.928   -12128.928    257.06789    257.06789    69347.805    69347.805   -84.053699   -84.053699 
    4000   -11996.594   -11996.594   -12125.468   -12125.468    249.31639    249.31639    69335.293    69335.293    164.91731    164.91731 
Loop time of 55.3215 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.367 hours/ns, 18.076 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.826     | 54.826     | 54.826     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054799   | 0.054799   | 0.054799   |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37805    | 0.37805    | 0.37805    |   0.0 |  0.68
Other   |            | 0.0625     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776482 ave 776482 max 776482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776482
Ave neighs/atom = 194.12
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11996.594   -11996.594   -12125.468   -12125.468    249.31639    249.31639    69335.293    69335.293    164.91731    164.91731 
    5000   -11998.888   -11998.888    -12130.18    -12130.18    253.99466    253.99466    69336.295    69336.295   -170.37805   -170.37805 
Loop time of 62.1943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.389 ns/day, 17.276 hours/ns, 16.079 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.538     | 61.538     | 61.538     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13508    | 0.13508    | 0.13508    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45884    | 0.45884    | 0.45884    |   0.0 |  0.74
Other   |            | 0.06244    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776560 ave 776560 max 776560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776560
Ave neighs/atom = 194.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.826076400416, Press = -107.119328789243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11998.888   -11998.888    -12130.18    -12130.18    253.99466    253.99466    69336.295    69336.295   -170.37805   -170.37805 
    6000   -11996.351   -11996.351    -12127.73    -12127.73    254.16106    254.16106    69338.091    69338.091    29.567972    29.567972 
Loop time of 64.5227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.923 hours/ns, 15.498 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.671     | 63.671     | 63.671     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20535    | 0.20535    | 0.20535    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.60384    | 0.60384    | 0.60384    |   0.0 |  0.94
Other   |            | 0.04265    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776636 ave 776636 max 776636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776636
Ave neighs/atom = 194.159
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 = 252.507937735244, Press = -13.4581543161438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11996.351   -11996.351    -12127.73    -12127.73    254.16106    254.16106    69338.091    69338.091    29.567972    29.567972 
    7000   -11997.558   -11997.558   -12128.737   -12128.737    253.77322    253.77322     69215.74     69215.74    837.43909    837.43909 
Loop time of 62.7562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.432 hours/ns, 15.935 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.115     | 62.115     | 62.115     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13551    | 0.13551    | 0.13551    |   0.0 |  0.22
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.4635     | 0.4635     | 0.4635     |   0.0 |  0.74
Other   |            | 0.04237    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776718 ave 776718 max 776718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776718
Ave neighs/atom = 194.179
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.122979122155, Press = 2.61494209467346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11997.558   -11997.558   -12128.737   -12128.737    253.77322    253.77322     69215.74     69215.74    837.43909    837.43909 
    8000   -11994.006   -11994.006   -12127.163   -12127.163     257.6019     257.6019    69341.932    69341.932    18.932741    18.932741 
Loop time of 62.1207 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.391 ns/day, 17.256 hours/ns, 16.098 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.509     | 61.509     | 61.509     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18138    | 0.18138    | 0.18138    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38801    | 0.38801    | 0.38801    |   0.0 |  0.62
Other   |            | 0.04232    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  777940 ave 777940 max 777940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 777940
Ave neighs/atom = 194.485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.097913744058, Press = 17.9816506546173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11994.006   -11994.006   -12127.163   -12127.163     257.6019     257.6019    69341.932    69341.932    18.932741    18.932741 
    9000   -11999.896   -11999.896   -12128.217   -12128.217    248.24645    248.24645    69433.879    69433.879   -752.01469   -752.01469 
Loop time of 56.8786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.800 hours/ns, 17.581 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.252     | 56.252     | 56.252     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075242   | 0.075242   | 0.075242   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45388    | 0.45388    | 0.45388    |   0.0 |  0.80
Other   |            | 0.09765    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776736 ave 776736 max 776736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776736
Ave neighs/atom = 194.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.250101133797, Press = 0.552131482078623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11999.896   -11999.896   -12128.217   -12128.217    248.24645    248.24645    69433.879    69433.879   -752.01469   -752.01469 
   10000   -11995.202   -11995.202   -12124.983   -12124.983    251.07111    251.07111    69376.834    69376.834   -61.756676   -61.756676 
Loop time of 56.0799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.541 ns/day, 15.578 hours/ns, 17.832 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.614     | 55.614     | 55.614     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08536    | 0.08536    | 0.08536    |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.35857    | 0.35857    | 0.35857    |   0.0 |  0.64
Other   |            | 0.02225    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  775500 ave 775500 max 775500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 775500
Ave neighs/atom = 193.875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.2152861463, Press = -3.53747036486804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11995.202   -11995.202   -12124.983   -12124.983    251.07111    251.07111    69376.834    69376.834   -61.756676   -61.756676 
   11000   -11996.974   -11996.974   -12127.888   -12127.888    253.26274    253.26274    69310.721    69310.721    196.62532    196.62532 
Loop time of 53.8015 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.606 ns/day, 14.945 hours/ns, 18.587 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.172     | 53.172     | 53.172     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1755     | 0.1755     | 0.1755     |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43173    | 0.43173    | 0.43173    |   0.0 |  0.80
Other   |            | 0.02246    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776130 ave 776130 max 776130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776130
Ave neighs/atom = 194.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.058775081449, Press = -0.939925478890546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11996.974   -11996.974   -12127.888   -12127.888    253.26274    253.26274    69310.721    69310.721    196.62532    196.62532 
   12000   -11999.074   -11999.074   -12129.105   -12129.105    251.55397    251.55397    69261.614    69261.614    458.89113    458.89113 
Loop time of 51.0027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.694 ns/day, 14.167 hours/ns, 19.607 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.412     | 50.412     | 50.412     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13505    | 0.13505    | 0.13505    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35292    | 0.35292    | 0.35292    |   0.0 |  0.69
Other   |            | 0.1026     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  777094 ave 777094 max 777094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 777094
Ave neighs/atom = 194.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.974377113378, Press = 0.672497895907376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11999.074   -11999.074   -12129.105   -12129.105    251.55397    251.55397    69261.614    69261.614    458.89113    458.89113 
   13000   -11996.542   -11996.542   -12127.636   -12127.636     253.6114     253.6114    69366.556    69366.556    -174.9067    -174.9067 
Loop time of 46.5822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.031     | 46.031     | 46.031     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095461   | 0.095461   | 0.095461   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43281    | 0.43281    | 0.43281    |   0.0 |  0.93
Other   |            | 0.02258    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  777604 ave 777604 max 777604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 777604
Ave neighs/atom = 194.401
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 = 252.972690134952, Press = 2.19992430390646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11996.542   -11996.542   -12127.636   -12127.636     253.6114     253.6114    69366.556    69366.556    -174.9067    -174.9067 
   14000   -11999.637   -11999.637   -12128.083   -12128.083    248.48796    248.48796    69468.577    69468.577   -918.01926   -918.01926 
Loop time of 43.5853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.107 hours/ns, 22.944 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    | 43.135     | 43.135     | 43.135     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075656   | 0.075656   | 0.075656   |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31251    | 0.31251    | 0.31251    |   0.0 |  0.72
Other   |            | 0.06245    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776736 ave 776736 max 776736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776736
Ave neighs/atom = 194.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.029564412329, Press = -0.432088183892769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11999.637   -11999.637   -12128.083   -12128.083    248.48796    248.48796    69468.577    69468.577   -918.01926   -918.01926 
   15000   -11996.475   -11996.475   -12127.468   -12127.468    253.41493    253.41493    69400.339    69400.339   -334.56628   -334.56628 
Loop time of 46.2929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.866 ns/day, 12.859 hours/ns, 21.602 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.846     | 45.846     | 45.846     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075022   | 0.075022   | 0.075022   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34999    | 0.34999    | 0.34999    |   0.0 |  0.76
Other   |            | 0.02228    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  775362 ave 775362 max 775362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 775362
Ave neighs/atom = 193.84
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.960645395161, Press = -4.08668949928472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11996.475   -11996.475   -12127.468   -12127.468    253.41493    253.41493    69400.339    69400.339   -334.56628   -334.56628 
   16000   -12001.499   -12001.499   -12128.529   -12128.529    245.74854    245.74854    69235.349    69235.349    620.37227    620.37227 
Loop time of 44.7294 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.425 hours/ns, 22.357 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    | 44.22      | 44.22      | 44.22      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15526    | 0.15526    | 0.15526    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31222    | 0.31222    | 0.31222    |   0.0 |  0.70
Other   |            | 0.04226    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776176 ave 776176 max 776176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776176
Ave neighs/atom = 194.044
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.887937983734, Press = -0.471096928043007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12001.499   -12001.499   -12128.529   -12128.529    245.74854    245.74854    69235.349    69235.349    620.37227    620.37227 
   17000    -11994.85    -11994.85   -12125.229   -12125.229    252.22611    252.22611    69346.843    69346.843    139.08429    139.08429 
Loop time of 46.6579 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.852 ns/day, 12.961 hours/ns, 21.433 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.193     | 46.193     | 46.193     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094766   | 0.094766   | 0.094766   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34787    | 0.34787    | 0.34787    |   0.0 |  0.75
Other   |            | 0.02225    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  777582 ave 777582 max 777582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 777582
Ave neighs/atom = 194.395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.826383671056, Press = -0.0257081717750492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11994.85    -11994.85   -12125.229   -12125.229    252.22611    252.22611    69346.843    69346.843    139.08429    139.08429 
   18000   -11996.107   -11996.107   -12128.587   -12128.587    256.29142    256.29142    69292.451    69292.451    327.17598    327.17598 
Loop time of 45.5391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 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    | 45.038     | 45.038     | 45.038     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13541    | 0.13541    | 0.13541    |   0.0 |  0.30
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.263      | 0.263      | 0.263      |   0.0 |  0.58
Other   |            | 0.1026     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776248 ave 776248 max 776248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776248
Ave neighs/atom = 194.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.828963064552, Press = 0.920826469659559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11996.107   -11996.107   -12128.587   -12128.587    256.29142    256.29142    69292.451    69292.451    327.17598    327.17598 
   19000   -11996.445   -11996.445   -12127.128   -12127.128    252.81631    252.81631    69383.604    69383.604   -272.92493   -272.92493 
Loop time of 43.8875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.191 hours/ns, 22.786 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.459     | 43.459     | 43.459     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074624   | 0.074624   | 0.074624   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31117    | 0.31117    | 0.31117    |   0.0 |  0.71
Other   |            | 0.04224    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  777142 ave 777142 max 777142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 777142
Ave neighs/atom = 194.286
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993170199274, Press = 0.939405174044658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11996.445   -11996.445   -12127.128   -12127.128    252.81631    252.81631    69383.604    69383.604   -272.92493   -272.92493 
   20000   -11995.121   -11995.121   -12127.126   -12127.126      255.374      255.374    69499.038    69499.038   -1010.0592   -1010.0592 
Loop time of 51.6009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.334 hours/ns, 19.380 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.945     | 50.945     | 50.945     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083981   | 0.083981   | 0.083981   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51007    | 0.51007    | 0.51007    |   0.0 |  0.99
Other   |            | 0.06186    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  776034 ave 776034 max 776034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 776034
Ave neighs/atom = 194.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998149678374, Press = -1.06105157625966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11995.121   -11995.121   -12127.126   -12127.126      255.374      255.374    69499.038    69499.038   -1010.0592   -1010.0592 
   21000   -11998.144   -11998.144    -12128.61    -12128.61    252.39615    252.39615    69301.135    69301.135    209.62087    209.62087 
Loop time of 52.9134 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.633 ns/day, 14.698 hours/ns, 18.899 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    | 52.256     | 52.256     | 52.256     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15416    | 0.15416    | 0.15416    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43108    | 0.43108    | 0.43108    |   0.0 |  0.81
Other   |            | 0.0718     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  774832 ave 774832 max 774832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 774832
Ave neighs/atom = 193.708
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.032949288734, Press = -2.63703234728733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11998.144   -11998.144    -12128.61    -12128.61    252.39615    252.39615    69301.135    69301.135    209.62087    209.62087 
   22000   -11997.444   -11997.444   -12128.429   -12128.429    253.39848    253.39848     69254.92     69254.92    580.52388    580.52388 
Loop time of 56.9591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.517 ns/day, 15.822 hours/ns, 17.556 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.314     | 56.314     | 56.314     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23411    | 0.23411    | 0.23411    |   0.0 |  0.41
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.33945    | 0.33945    | 0.33945    |   0.0 |  0.60
Other   |            | 0.0715     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  777110 ave 777110 max 777110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 777110
Ave neighs/atom = 194.278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
69336.9735696584

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0