# 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 4.075408697128296*${_u_distance}
variable latticeconst_converted equal 4.075408697128296*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0754086971283
Lattice spacing in x,y,z = 4.07541 4.07541 4.07541
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000459909 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67688.2839308043    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67688.2839308043*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67688.2839308043 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 = 10.667
  ghost atom cutoff = 10.667
  binsize = 5.33348, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.667
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11727.993   -11727.993   -11900.202   -11900.202       333.15       333.15    67688.284    67688.284    2717.4403    2717.4403 
    1000    -11540.71    -11540.71   -11720.675   -11720.675    348.15409    348.15409    68585.285    68585.285    504.35795    504.35795 
Loop time of 83.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.248 hours/ns, 11.948 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.702     | 82.702     | 82.702     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15838    | 0.15838    | 0.15838    |   0.0 |  0.19
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.72091    | 0.72091    | 0.72091    |   0.0 |  0.86
Other   |            | 0.1132     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11540.71    -11540.71   -11720.675   -11720.675    348.15409    348.15409    68585.285    68585.285    504.35795    504.35795 
    2000   -11557.362   -11557.362   -11732.155   -11732.155    338.14778    338.14778    68634.021    68634.021   -904.96273   -904.96273 
Loop time of 86.7722 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.103 hours/ns, 11.524 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.776     | 85.776     | 85.776     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15808    | 0.15808    | 0.15808    |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.81529    | 0.81529    | 0.81529    |   0.0 |  0.94
Other   |            | 0.02268    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27527e+06 ave 1.27527e+06 max 1.27527e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275270
Ave neighs/atom = 318.817
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11557.362   -11557.362   -11732.155   -11732.155    338.14778    338.14778    68634.021    68634.021   -904.96273   -904.96273 
    3000   -11549.209   -11549.209   -11723.846   -11723.846    337.84712    337.84712    68591.743    68591.743    187.07877    187.07877 
Loop time of 86.9838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.162 hours/ns, 11.496 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.191     | 86.191     | 86.191     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12726    | 0.12726    | 0.12726    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.61274    | 0.61274    | 0.61274    |   0.0 |  0.70
Other   |            | 0.05261    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27576e+06 ave 1.27576e+06 max 1.27576e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275758
Ave neighs/atom = 318.94
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11549.209   -11549.209   -11723.846   -11723.846    337.84712    337.84712    68591.743    68591.743    187.07877    187.07877 
    4000   -11552.093   -11552.093   -11722.382   -11722.382    329.43674    329.43674     68584.93     68584.93    242.91744    242.91744 
Loop time of 84.672 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.520 hours/ns, 11.810 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.444     | 83.444     | 83.444     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35514    | 0.35514    | 0.35514    |   0.0 |  0.42
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.74039    | 0.74039    | 0.74039    |   0.0 |  0.87
Other   |            | 0.1329     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27486e+06 ave 1.27486e+06 max 1.27486e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274858
Ave neighs/atom = 318.714
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11552.093   -11552.093   -11722.382   -11722.382    329.43674    329.43674     68584.93     68584.93    242.91744    242.91744 
    5000   -11553.727   -11553.727   -11724.493   -11724.493    330.35809    330.35809    68670.531    68670.531   -1065.4384   -1065.4384 
Loop time of 85.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.012 ns/day, 23.716 hours/ns, 11.713 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.163     | 84.163     | 84.163     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46761    | 0.46761    | 0.46761    |   0.0 |  0.55
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6924     | 0.6924     | 0.6924     |   0.0 |  0.81
Other   |            | 0.05274    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27493e+06 ave 1.27493e+06 max 1.27493e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274930
Ave neighs/atom = 318.733
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 = 335.096422250916, Press = -126.674885566233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11553.727   -11553.727   -11724.493   -11724.493    330.35809    330.35809    68670.531    68670.531   -1065.4384   -1065.4384 
    6000   -11551.705   -11551.705   -11724.384   -11724.384    334.05996    334.05996    68550.315    68550.315    742.17611    742.17611 
Loop time of 85.1701 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.658 hours/ns, 11.741 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.236     | 84.236     | 84.236     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097012   | 0.097012   | 0.097012   |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.72477    | 0.72477    | 0.72477    |   0.0 |  0.85
Other   |            | 0.1126     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27444e+06 ave 1.27444e+06 max 1.27444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274440
Ave neighs/atom = 318.61
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 = 332.488728174105, Press = -24.755094791698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11551.705   -11551.705   -11724.384   -11724.384    334.05996    334.05996    68550.315    68550.315    742.17611    742.17611 
    7000   -11551.677   -11551.677   -11723.765   -11723.765    332.91455    332.91455    68548.801    68548.801    782.07695    782.07695 
Loop time of 84.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.461 hours/ns, 11.840 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.442     | 83.442     | 83.442     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17753    | 0.17753    | 0.17753    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.72599    | 0.72599    | 0.72599    |   0.0 |  0.86
Other   |            | 0.1127     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27574e+06 ave 1.27574e+06 max 1.27574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275736
Ave neighs/atom = 318.934
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 = 333.105850168604, Press = 8.84938512763239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11551.677   -11551.677   -11723.765   -11723.765    332.91455    332.91455    68548.801    68548.801    782.07695    782.07695 
    8000   -11552.368   -11552.368   -11723.601   -11723.601    331.26232    331.26232    68640.666    68640.666   -566.04069   -566.04069 
Loop time of 82.6924 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.045 ns/day, 22.970 hours/ns, 12.093 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.774     | 81.774     | 81.774     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15817    | 0.15817    | 0.15817    |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49749    | 0.49749    | 0.49749    |   0.0 |  0.60
Other   |            | 0.2629     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2753e+06 ave 1.2753e+06 max 1.2753e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275304
Ave neighs/atom = 318.826
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 = 332.747060736601, Press = 8.05769370327404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11552.368   -11552.368   -11723.601   -11723.601    331.26232    331.26232    68640.666    68640.666   -566.04069   -566.04069 
    9000   -11552.501   -11552.501   -11721.936   -11721.936    327.78369    327.78369    68646.219    68646.219   -577.59696   -577.59696 
Loop time of 71.6218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.895 hours/ns, 13.962 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.716     | 70.716     | 70.716     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33749    | 0.33749    | 0.33749    |   0.0 |  0.47
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.45535    | 0.45535    | 0.45535    |   0.0 |  0.64
Other   |            | 0.1127     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2749e+06 ave 1.2749e+06 max 1.2749e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274900
Ave neighs/atom = 318.725
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 = 332.710080367348, Press = -10.089174694655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11552.501   -11552.501   -11721.936   -11721.936    327.78369    327.78369    68646.219    68646.219   -577.59696   -577.59696 
   10000    -11552.42    -11552.42   -11724.366   -11724.366    332.64158    332.64158    68514.654    68514.654    1236.9816    1236.9816 
Loop time of 63.7838 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.099     | 63.099     | 63.099     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15767    | 0.15767    | 0.15767    |   0.0 |  0.25
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.48492    | 0.48492    | 0.48492    |   0.0 |  0.76
Other   |            | 0.04238    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27484e+06 ave 1.27484e+06 max 1.27484e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274836
Ave neighs/atom = 318.709
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 = 332.35382630421, Press = -3.40474333724996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11552.42    -11552.42   -11724.366   -11724.366    332.64158    332.64158    68514.654    68514.654    1236.9816    1236.9816 
   11000   -11558.483   -11558.483   -11728.363   -11728.363    328.64477    328.64477    68546.728    68546.728    504.35439    504.35439 
Loop time of 58.5935 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.475 ns/day, 16.276 hours/ns, 17.067 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.809     | 57.809     | 57.809     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15671    | 0.15671    | 0.15671    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58594    | 0.58594    | 0.58594    |   0.0 |  1.00
Other   |            | 0.04211    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275840
Ave neighs/atom = 318.96
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 = 332.362703312227, Press = 5.28881707890709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11558.483   -11558.483   -11728.363   -11728.363    328.64477    328.64477    68546.728    68546.728    504.35439    504.35439 
   12000   -11554.173   -11554.173   -11724.696   -11724.696    329.88834    329.88834    68674.374    68674.374   -1094.9633   -1094.9633 
Loop time of 54.3994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.111 hours/ns, 18.383 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.801     | 53.801     | 53.801     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36454    | 0.36454    | 0.36454    |   0.0 |  0.67
Other   |            | 0.1025     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27553e+06 ave 1.27553e+06 max 1.27553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275530
Ave neighs/atom = 318.882
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 = 332.344039308559, Press = 0.940913657143589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11554.173   -11554.173   -11724.696   -11724.696    329.88834    329.88834    68674.374    68674.374   -1094.9633   -1094.9633 
   13000   -11555.795   -11555.795   -11726.075   -11726.075    329.41752    329.41752    68599.747    68599.747   -136.12018   -136.12018 
Loop time of 57.9396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.491 ns/day, 16.094 hours/ns, 17.259 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.237     | 57.237     | 57.237     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087101   | 0.087101   | 0.087101   |   0.0 |  0.15
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.57323    | 0.57323    | 0.57323    |   0.0 |  0.99
Other   |            | 0.04262    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27448e+06 ave 1.27448e+06 max 1.27448e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274480
Ave neighs/atom = 318.62
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 = 332.553094956756, Press = -2.47426904800246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11555.795   -11555.795   -11726.075   -11726.075    329.41752    329.41752    68599.747    68599.747   -136.12018   -136.12018 
   14000   -11548.152   -11548.152   -11719.706   -11719.706    331.88281    331.88281    68581.665    68581.665    503.39263    503.39263 
Loop time of 55.1159 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.568 ns/day, 15.310 hours/ns, 18.144 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    | 54.479     | 54.479     | 54.479     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15958    | 0.15958    | 0.15958    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41459    | 0.41459    | 0.41459    |   0.0 |  0.75
Other   |            | 0.06244    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2756e+06 ave 1.2756e+06 max 1.2756e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275604
Ave neighs/atom = 318.901
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 = 332.73879621861, Press = 0.676902919453791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11548.152   -11548.152   -11719.706   -11719.706    331.88281    331.88281    68581.665    68581.665    503.39263    503.39263 
   15000   -11552.628   -11552.628   -11722.987   -11722.987    329.57141    329.57141    68590.433    68590.433    177.48046    177.48046 
Loop time of 53.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.608 ns/day, 14.926 hours/ns, 18.611 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.005     | 53.005     | 53.005     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20749    | 0.20749    | 0.20749    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45678    | 0.45678    | 0.45678    |   0.0 |  0.85
Other   |            | 0.06236    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27474e+06 ave 1.27474e+06 max 1.27474e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274742
Ave neighs/atom = 318.685
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 = 332.857253321603, Press = -0.0970541027694324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11552.628   -11552.628   -11722.987   -11722.987    329.57141    329.57141    68590.433    68590.433    177.48046    177.48046 
   16000   -11557.757   -11557.757   -11726.602   -11726.602    326.64253    326.64253    68559.546    68559.546    389.43766    389.43766 
Loop time of 53.8842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.603 ns/day, 14.968 hours/ns, 18.558 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    | 53.311     | 53.311     | 53.311     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10632    | 0.10632    | 0.10632    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38476    | 0.38476    | 0.38476    |   0.0 |  0.71
Other   |            | 0.0825     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27516e+06 ave 1.27516e+06 max 1.27516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275160
Ave neighs/atom = 318.79
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 = 333.021605464126, Press = 1.09031388088516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11557.757   -11557.757   -11726.602   -11726.602    326.64253    326.64253    68559.546    68559.546    389.43766    389.43766 
   17000   -11549.607   -11549.607   -11723.686   -11723.686    336.76751    336.76751    68656.441    68656.441   -776.14542   -776.14542 
Loop time of 51.7114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.138     | 51.138     | 51.138     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15679    | 0.15679    | 0.15679    |   0.0 |  0.30
Output  | 0.010095   | 0.010095   | 0.010095   |   0.0 |  0.02
Modify  | 0.3638     | 0.3638     | 0.3638     |   0.0 |  0.70
Other   |            | 0.04226    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27552e+06 ave 1.27552e+06 max 1.27552e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275520
Ave neighs/atom = 318.88
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 = 332.949086547207, Press = 2.18866705940126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11549.607   -11549.607   -11723.686   -11723.686    336.76751    336.76751    68656.441    68656.441   -776.14542   -776.14542 
   18000   -11557.155   -11557.155   -11727.475   -11727.475    329.49433    329.49433    68656.389    68656.389   -1010.3159   -1010.3159 
Loop time of 48.4857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.782 ns/day, 13.468 hours/ns, 20.625 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    | 47.906     | 47.906     | 47.906     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13517    | 0.13517    | 0.13517    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36376    | 0.36376    | 0.36376    |   0.0 |  0.75
Other   |            | 0.08074    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2746e+06 ave 1.2746e+06 max 1.2746e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274596
Ave neighs/atom = 318.649
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 = 332.983462360352, Press = -2.94649631041717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11557.155   -11557.155   -11727.475   -11727.475    329.49433    329.49433    68656.389    68656.389   -1010.3159   -1010.3159 
   19000    -11551.74    -11551.74   -11724.431   -11724.431    334.08217    334.08217    68538.787    68538.787    878.92551    878.92551 
Loop time of 46.9709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.047 hours/ns, 21.290 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.337     | 46.337     | 46.337     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12646    | 0.12646    | 0.12646    |   0.0 |  0.27
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.46534    | 0.46534    | 0.46534    |   0.0 |  0.99
Other   |            | 0.04226    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27523e+06 ave 1.27523e+06 max 1.27523e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275228
Ave neighs/atom = 318.807
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 = 333.014146076025, Press = -1.38028850488084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -11551.74    -11551.74   -11724.431   -11724.431    334.08217    334.08217    68538.787    68538.787    878.92551    878.92551 
   20000   -11550.375   -11550.375   -11721.064   -11721.064    330.21064    330.21064    68587.721    68587.721    328.65562    328.65562 
Loop time of 48.1928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.793 ns/day, 13.387 hours/ns, 20.750 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.688     | 47.688     | 47.688     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18713    | 0.18713    | 0.18713    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29542    | 0.29542    | 0.29542    |   0.0 |  0.61
Other   |            | 0.0224     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2757e+06 ave 1.2757e+06 max 1.2757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275702
Ave neighs/atom = 318.925
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 = 332.932729736412, Press = 0.868782522967796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11550.375   -11550.375   -11721.064   -11721.064    330.21064    330.21064    68587.721    68587.721    328.65562    328.65562 
   21000   -11555.635   -11555.635   -11727.119   -11727.119    331.74815    331.74815    68613.264    68613.264   -349.75954   -349.75954 
Loop time of 45.5502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.653 hours/ns, 21.954 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    | 44.886     | 44.886     | 44.886     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17671    | 0.17671    | 0.17671    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38475    | 0.38475    | 0.38475    |   0.0 |  0.84
Other   |            | 0.1024     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27494e+06 ave 1.27494e+06 max 1.27494e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1274938
Ave neighs/atom = 318.735
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 = 332.922930769042, Press = -0.521698712204687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11555.635   -11555.635   -11727.119   -11727.119    331.74815    331.74815    68613.264    68613.264   -349.75954   -349.75954 
   22000    -11550.74    -11550.74   -11723.601   -11723.601    334.41178    334.41178    68603.798    68603.798    14.755264    14.755264 
Loop time of 49.7127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.738 ns/day, 13.809 hours/ns, 20.116 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    | 48.947     | 48.947     | 48.947     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19864    | 0.19864    | 0.19864    |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.52431    | 0.52431    | 0.52431    |   0.0 |  1.05
Other   |            | 0.0424     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27514e+06 ave 1.27514e+06 max 1.27514e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275136
Ave neighs/atom = 318.784
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 = 332.973405116132, Press = -0.310672637277328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -11550.74    -11550.74   -11723.601   -11723.601    334.41178    334.41178    68603.798    68603.798    14.755264    14.755264 
   23000   -11554.766   -11554.766   -11724.464   -11724.464    328.29295    328.29295    68588.107    68588.107    126.56835    126.56835 
Loop time of 47.3547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.825 ns/day, 13.154 hours/ns, 21.117 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    | 46.746     | 46.746     | 46.746     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2073     | 0.2073     | 0.2073     |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35939    | 0.35939    | 0.35939    |   0.0 |  0.76
Other   |            | 0.04245    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27527e+06 ave 1.27527e+06 max 1.27527e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275272
Ave neighs/atom = 318.818
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
68598.0545792288

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0