# 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 6.083469396829612*${_u_distance}
variable latticeconst_converted equal 6.083469396829612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.08346939682961
Lattice spacing in x,y,z = 6.08347 6.08347 6.08347
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0404181 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 225140.684924316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 225140.684924316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 225140.684924316 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 17.4319
  ghost atom cutoff = 17.4319
  binsize = 8.71595, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 17.4319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6686.8958   -6686.8958   -6838.4284   -6838.4284       293.15       293.15    225140.68    225140.68    718.90495    718.90495 
    1000   -6517.8505   -6517.8505   -6670.2752   -6670.2752    294.87602    294.87602    230545.56    230545.56   -250.18865   -250.18865 
Loop time of 83.7179 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.255 hours/ns, 11.945 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.569     | 82.569     | 82.569     |   0.0 | 98.63
Neigh   | 0.52234    | 0.52234    | 0.52234    |   0.0 |  0.62
Comm    | 0.1487     | 0.1487     | 0.1487     |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3961     | 0.3961     | 0.3961     |   0.0 |  0.47
Other   |            | 0.08195    |            |       |  0.10

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:  1.51309e+06 ave 1.51309e+06 max 1.51309e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1513090
Ave neighs/atom = 378.272
Neighbor list builds = 6
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6517.8505   -6517.8505   -6670.2752   -6670.2752    294.87602    294.87602    230545.56    230545.56   -250.18865   -250.18865 
    2000   -6524.7208   -6524.7208   -6681.0731   -6681.0731    302.47419    302.47419    229730.06    229730.06     35.68331     35.68331 
Loop time of 84.9597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.600 hours/ns, 11.770 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.832     | 83.832     | 83.832     |   0.0 | 98.67
Neigh   | 0.49609    | 0.49609    | 0.49609    |   0.0 |  0.58
Comm    | 0.1475     | 0.1475     | 0.1475     |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4422     | 0.4422     | 0.4422     |   0.0 |  0.52
Other   |            | 0.0419     |            |       |  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:  1.51074e+06 ave 1.51074e+06 max 1.51074e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510736
Ave neighs/atom = 377.684
Neighbor list builds = 6
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6524.7208   -6524.7208   -6681.0731   -6681.0731    302.47419    302.47419    229730.06    229730.06     35.68331     35.68331 
    3000     -6532.41     -6532.41    -6687.103    -6687.103    299.26404    299.26404    229860.73    229860.73   -79.847271   -79.847271 
Loop time of 83.2138 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.115 hours/ns, 12.017 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.24      | 82.24      | 82.24      |   0.0 | 98.83
Neigh   | 0.41056    | 0.41056    | 0.41056    |   0.0 |  0.49
Comm    | 0.16682    | 0.16682    | 0.16682    |   0.0 |  0.20
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3543     | 0.3543     | 0.3543     |   0.0 |  0.43
Other   |            | 0.04184    |            |       |  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:  1.51062e+06 ave 1.51062e+06 max 1.51062e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510616
Ave neighs/atom = 377.654
Neighbor list builds = 5
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -6532.41     -6532.41    -6687.103    -6687.103    299.26404    299.26404    229860.73    229860.73   -79.847271   -79.847271 
    4000   -6539.6842   -6539.6842   -6685.9485   -6685.9485    282.95817    282.95817    229354.68    229354.68    125.91354    125.91354 
Loop time of 84.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.548 hours/ns, 11.796 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.491     | 83.491     | 83.491     |   0.0 | 98.49
Neigh   | 0.51935    | 0.51935    | 0.51935    |   0.0 |  0.61
Comm    | 0.10712    | 0.10712    | 0.10712    |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57532    | 0.57532    | 0.57532    |   0.0 |  0.68
Other   |            | 0.08158    |            |       |  0.10

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:  1.51192e+06 ave 1.51192e+06 max 1.51192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511922
Ave neighs/atom = 377.981
Neighbor list builds = 6
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6539.6842   -6539.6842   -6685.9485   -6685.9485    282.95817    282.95817    229354.68    229354.68    125.91354    125.91354 
    5000   -6524.9102   -6524.9102   -6678.3765   -6678.3765    296.89104    296.89104    230120.79    230120.79   -122.14921   -122.14921 
Loop time of 83.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.189 hours/ns, 11.979 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    | 82.376     | 82.376     | 82.376     |   0.0 | 98.68
Neigh   | 0.43636    | 0.43636    | 0.43636    |   0.0 |  0.52
Comm    | 0.15823    | 0.15823    | 0.15823    |   0.0 |  0.19
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42722    | 0.42722    | 0.42722    |   0.0 |  0.51
Other   |            | 0.0819     |            |       |  0.10

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:  1.50923e+06 ave 1.50923e+06 max 1.50923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509232
Ave neighs/atom = 377.308
Neighbor list builds = 6
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 = 301.378097889998, Press = -52.6236481930991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6524.9102   -6524.9102   -6678.3765   -6678.3765    296.89104    296.89104    230120.79    230120.79   -122.14921   -122.14921 
    6000   -6537.8202   -6537.8202   -6684.4525   -6684.4525    283.67003    283.67003    229250.23    229250.23    197.71023    197.71023 
Loop time of 81.8345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.056 ns/day, 22.732 hours/ns, 12.220 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.689     | 80.689     | 80.689     |   0.0 | 98.60
Neigh   | 0.50618    | 0.50618    | 0.50618    |   0.0 |  0.62
Comm    | 0.22289    | 0.22289    | 0.22289    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31405    | 0.31405    | 0.31405    |   0.0 |  0.38
Other   |            | 0.102      |            |       |  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:  1.51223e+06 ave 1.51223e+06 max 1.51223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512230
Ave neighs/atom = 378.058
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.326388828809, Press = -6.30114976715421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6537.8202   -6537.8202   -6684.4525   -6684.4525    283.67003    283.67003    229250.23    229250.23    197.71023    197.71023 
    7000   -6523.3537   -6523.3537   -6679.0403   -6679.0403    301.18631    301.18631     230468.7     230468.7     -292.101     -292.101 
Loop time of 82.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.857 hours/ns, 12.153 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.212     | 81.212     | 81.212     |   0.0 | 98.69
Neigh   | 0.47105    | 0.47105    | 0.47105    |   0.0 |  0.57
Comm    | 0.20048    | 0.20048    | 0.20048    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38118    | 0.38118    | 0.38118    |   0.0 |  0.46
Other   |            | 0.02172    |            |       |  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:  1.51114e+06 ave 1.51114e+06 max 1.51114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511144
Ave neighs/atom = 377.786
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.184017247814, Press = 0.264232241712307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6523.3537   -6523.3537   -6679.0403   -6679.0403    301.18631    301.18631     230468.7     230468.7     -292.101     -292.101 
    8000   -6532.0527   -6532.0527   -6684.4141   -6684.4141    294.75357    294.75357     229270.7     229270.7      209.642      209.642 
Loop time of 81.7475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.057 ns/day, 22.708 hours/ns, 12.233 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.478     | 80.478     | 80.478     |   0.0 | 98.45
Neigh   | 0.58257    | 0.58257    | 0.58257    |   0.0 |  0.71
Comm    | 0.228      | 0.228      | 0.228      |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37727    | 0.37727    | 0.37727    |   0.0 |  0.46
Other   |            | 0.08208    |            |       |  0.10

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:  1.5126e+06 ave 1.5126e+06 max 1.5126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512598
Ave neighs/atom = 378.149
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.468278602788, Press = -2.86360887608871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6532.0527   -6532.0527   -6684.4141   -6684.4141    294.75357    294.75357     229270.7     229270.7      209.642      209.642 
    9000   -6525.3519   -6525.3519   -6678.9134   -6678.9134     297.0751     297.0751    230156.04    230156.04   -151.95057   -151.95057 
Loop time of 77.4235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.507 hours/ns, 12.916 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    | 76.425     | 76.425     | 76.425     |   0.0 | 98.71
Neigh   | 0.44461    | 0.44461    | 0.44461    |   0.0 |  0.57
Comm    | 0.21221    | 0.21221    | 0.21221    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30014    | 0.30014    | 0.30014    |   0.0 |  0.39
Other   |            | 0.04176    |            |       |  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:  1.51193e+06 ave 1.51193e+06 max 1.51193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511928
Ave neighs/atom = 377.982
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.678206284913, Press = -0.217808041468585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6525.3519   -6525.3519   -6678.9134   -6678.9134     297.0751     297.0751    230156.04    230156.04   -151.95057   -151.95057 
   10000   -6531.6535   -6531.6535   -6681.1415   -6681.1415    289.19454    289.19454    229534.54    229534.54    109.72763    109.72763 
Loop time of 76.9669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.123 ns/day, 21.380 hours/ns, 12.993 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.127     | 76.127     | 76.127     |   0.0 | 98.91
Neigh   | 0.3514     | 0.3514     | 0.3514     |   0.0 |  0.46
Comm    | 0.14672    | 0.14672    | 0.14672    |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23976    | 0.23976    | 0.23976    |   0.0 |  0.31
Other   |            | 0.1018     |            |       |  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:  1.51043e+06 ave 1.51043e+06 max 1.51043e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510434
Ave neighs/atom = 377.608
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.625007276279, Press = -1.38421245675616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6531.6535   -6531.6535   -6681.1415   -6681.1415    289.19454    289.19454    229534.54    229534.54    109.72763    109.72763 
   11000   -6522.8293   -6522.8293   -6676.2816   -6676.2816    296.86396    296.86396    230163.79    230163.79   -125.86944   -125.86944 
Loop time of 84.7294 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.536 hours/ns, 11.802 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.709     | 83.709     | 83.709     |   0.0 | 98.80
Neigh   | 0.41729    | 0.41729    | 0.41729    |   0.0 |  0.49
Comm    | 0.21844    | 0.21844    | 0.21844    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36221    | 0.36221    | 0.36221    |   0.0 |  0.43
Other   |            | 0.02224    |            |       |  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:  1.51135e+06 ave 1.51135e+06 max 1.51135e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511348
Ave neighs/atom = 377.837
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.698415934041, Press = -0.468872233229581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6522.8293   -6522.8293   -6676.2816   -6676.2816    296.86396    296.86396    230163.79    230163.79   -125.86944   -125.86944 
   12000   -6527.1489   -6527.1489   -6679.7579   -6679.7579    295.23246    295.23246    229259.35    229259.35     273.0077     273.0077 
Loop time of 86.4986 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.999 ns/day, 24.027 hours/ns, 11.561 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.276     | 85.276     | 85.276     |   0.0 | 98.59
Neigh   | 0.5896     | 0.5896     | 0.5896     |   0.0 |  0.68
Comm    | 0.14861    | 0.14861    | 0.14861    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42202    | 0.42202    | 0.42202    |   0.0 |  0.49
Other   |            | 0.06216    |            |       |  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:  1.50847e+06 ave 1.50847e+06 max 1.50847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508468
Ave neighs/atom = 377.117
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.651167710939, Press = -2.20286185808681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6527.1489   -6527.1489   -6679.7579   -6679.7579    295.23246    295.23246    229259.35    229259.35     273.0077     273.0077 
   13000   -6527.6515   -6527.6515   -6677.5239   -6677.5239    289.93836    289.93836    230247.72    230247.72   -201.74686   -201.74686 
Loop time of 85.1969 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.666 hours/ns, 11.738 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.869     | 83.869     | 83.869     |   0.0 | 98.44
Neigh   | 0.54377    | 0.54377    | 0.54377    |   0.0 |  0.64
Comm    | 0.26828    | 0.26828    | 0.26828    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47424    | 0.47424    | 0.47424    |   0.0 |  0.56
Other   |            | 0.04198    |            |       |  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:  1.51311e+06 ave 1.51311e+06 max 1.51311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1513114
Ave neighs/atom = 378.279
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.817515211691, Press = 1.05794724954391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6527.6515   -6527.6515   -6677.5239   -6677.5239    289.93836    289.93836    230247.72    230247.72   -201.74686   -201.74686 
   14000   -6533.4793   -6533.4793   -6682.3199   -6682.3199    287.94217    287.94217    229534.59    229534.59    84.293894    84.293894 
Loop time of 83.0941 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.082 hours/ns, 12.035 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    | 81.896     | 81.896     | 81.896     |   0.0 | 98.56
Neigh   | 0.49941    | 0.49941    | 0.49941    |   0.0 |  0.60
Comm    | 0.24885    | 0.24885    | 0.24885    |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40756    | 0.40756    | 0.40756    |   0.0 |  0.49
Other   |            | 0.04194    |            |       |  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:  1.50974e+06 ave 1.50974e+06 max 1.50974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509738
Ave neighs/atom = 377.435
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.69738933516, Press = -1.09995305287701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6533.4793   -6533.4793   -6682.3199   -6682.3199    287.94217    287.94217    229534.59    229534.59    84.293894    84.293894 
   15000   -6531.9033   -6531.9033   -6679.6851   -6679.6851    285.89397    285.89397    229862.72    229862.72   -56.982301   -56.982301 
Loop time of 81.7514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.057 ns/day, 22.709 hours/ns, 12.232 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.733     | 80.733     | 80.733     |   0.0 | 98.75
Neigh   | 0.48841    | 0.48841    | 0.48841    |   0.0 |  0.60
Comm    | 0.14767    | 0.14767    | 0.14767    |   0.0 |  0.18
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35972    | 0.35972    | 0.35972    |   0.0 |  0.44
Other   |            | 0.02216    |            |       |  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:  1.51234e+06 ave 1.51234e+06 max 1.51234e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512344
Ave neighs/atom = 378.086
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.541101798493, Press = 0.199003460073527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6531.9033   -6531.9033   -6679.6851   -6679.6851    285.89397    285.89397    229862.72    229862.72   -56.982301   -56.982301 
   16000   -6527.5794   -6527.5794    -6682.521    -6682.521    299.74502    299.74502    229632.84    229632.84    71.597508    71.597508 
Loop time of 79.2546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.015 hours/ns, 12.618 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.212     | 78.212     | 78.212     |   0.0 | 98.68
Neigh   | 0.50887    | 0.50887    | 0.50887    |   0.0 |  0.64
Comm    | 0.16858    | 0.16858    | 0.16858    |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34279    | 0.34279    | 0.34279    |   0.0 |  0.43
Other   |            | 0.02208    |            |       |  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:  1.50999e+06 ave 1.50999e+06 max 1.50999e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509994
Ave neighs/atom = 377.498
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.574012850948, Press = -1.01144636703414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6527.5794   -6527.5794    -6682.521    -6682.521    299.74502    299.74502    229632.84    229632.84    71.597508    71.597508 
   17000   -6530.5403   -6530.5403   -6681.5394   -6681.5394    292.11801    292.11801    229764.51    229764.51    -3.035571    -3.035571 
Loop time of 80.8263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.452 hours/ns, 12.372 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    | 79.617     | 79.617     | 79.617     |   0.0 | 98.50
Neigh   | 0.57646    | 0.57646    | 0.57646    |   0.0 |  0.71
Comm    | 0.11768    | 0.11768    | 0.11768    |   0.0 |  0.15
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.47266    | 0.47266    | 0.47266    |   0.0 |  0.58
Other   |            | 0.04206    |            |       |  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:  1.51257e+06 ave 1.51257e+06 max 1.51257e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512568
Ave neighs/atom = 378.142
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.551200436822, Press = 0.72118357792927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6530.5403   -6530.5403   -6681.5394   -6681.5394    292.11801    292.11801    229764.51    229764.51    -3.035571    -3.035571 
   18000   -6534.1857   -6534.1857   -6683.2013   -6683.2013    288.28064    288.28064    229781.95    229781.95   -39.578761   -39.578761 
Loop time of 81.7128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.057 ns/day, 22.698 hours/ns, 12.238 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.625     | 80.625     | 80.625     |   0.0 | 98.67
Neigh   | 0.47339    | 0.47339    | 0.47339    |   0.0 |  0.58
Comm    | 0.10854    | 0.10854    | 0.10854    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44349    | 0.44349    | 0.44349    |   0.0 |  0.54
Other   |            | 0.06233    |            |       |  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:  1.50861e+06 ave 1.50861e+06 max 1.50861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508608
Ave neighs/atom = 377.152
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.450412778419, Press = -1.66545491409222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6534.1857   -6534.1857   -6683.2013   -6683.2013    288.28064    288.28064    229781.95    229781.95   -39.578761   -39.578761 
   19000   -6526.4982   -6526.4982   -6679.5039   -6679.5039    295.99986    295.99986    229752.29    229752.29    39.340992    39.340992 
Loop time of 81.2368 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.566 hours/ns, 12.310 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.155     | 80.155     | 80.155     |   0.0 | 98.67
Neigh   | 0.46012    | 0.46012    | 0.46012    |   0.0 |  0.57
Comm    | 0.19857    | 0.19857    | 0.19857    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36055    | 0.36055    | 0.36055    |   0.0 |  0.44
Other   |            | 0.06215    |            |       |  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:  1.51238e+06 ave 1.51238e+06 max 1.51238e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512378
Ave neighs/atom = 378.094
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.458582664308, Press = 0.388346988088395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6526.4982   -6526.4982   -6679.5039   -6679.5039    295.99986    295.99986    229752.29    229752.29    39.340992    39.340992 
   20000   -6524.5239   -6524.5239   -6679.0453   -6679.0453    298.93205    298.93205    230052.98    230052.98    -103.8381    -103.8381 
Loop time of 77.2952 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.471 hours/ns, 12.937 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.207     | 76.207     | 76.207     |   0.0 | 98.59
Neigh   | 0.44408    | 0.44408    | 0.44408    |   0.0 |  0.57
Comm    | 0.18785    | 0.18785    | 0.18785    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3743     | 0.3743     | 0.3743     |   0.0 |  0.48
Other   |            | 0.08229    |            |       |  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:  1.50941e+06 ave 1.50941e+06 max 1.50941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509410
Ave neighs/atom = 377.353
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.506050666832, Press = -0.772193804411378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6524.5239   -6524.5239   -6679.0453   -6679.0453    298.93205    298.93205    230052.98    230052.98    -103.8381    -103.8381 
   21000   -6526.2262   -6526.2262    -6680.013    -6680.013      297.511      297.511    229632.57    229632.57    95.536854    95.536854 
Loop time of 75.3846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.146 ns/day, 20.940 hours/ns, 13.265 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.419     | 74.419     | 74.419     |   0.0 | 98.72
Neigh   | 0.39362    | 0.39362    | 0.39362    |   0.0 |  0.52
Comm    | 0.16816    | 0.16816    | 0.16816    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32188    | 0.32188    | 0.32188    |   0.0 |  0.43
Other   |            | 0.08203    |            |       |  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:  1.51037e+06 ave 1.51037e+06 max 1.51037e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510370
Ave neighs/atom = 377.592
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.422231224351, Press = 0.195947830964508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6526.2262   -6526.2262    -6680.013    -6680.013      297.511      297.511    229632.57    229632.57    95.536854    95.536854 
   22000   -6526.5855   -6526.5855   -6680.7656   -6680.7656    298.27176    298.27176    230082.85    230082.85   -133.63361   -133.63361 
Loop time of 77.4113 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.503 hours/ns, 12.918 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.251     | 76.251     | 76.251     |   0.0 | 98.50
Neigh   | 0.47543    | 0.47543    | 0.47543    |   0.0 |  0.61
Comm    | 0.18834    | 0.18834    | 0.18834    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41397    | 0.41397    | 0.41397    |   0.0 |  0.53
Other   |            | 0.08232    |            |       |  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:  1.50903e+06 ave 1.50903e+06 max 1.50903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509032
Ave neighs/atom = 377.258
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.409534388673, Press = -0.555964327525492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6526.5855   -6526.5855   -6680.7656   -6680.7656    298.27176    298.27176    230082.85    230082.85   -133.63361   -133.63361 
   23000   -6528.7821   -6528.7821   -6680.8505   -6680.8505    294.18677    294.18677    229520.57    229520.57    123.97839    123.97839 
Loop time of 77.0042 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.122 ns/day, 21.390 hours/ns, 12.986 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.882     | 75.882     | 75.882     |   0.0 | 98.54
Neigh   | 0.47904    | 0.47904    | 0.47904    |   0.0 |  0.62
Comm    | 0.18853    | 0.18853    | 0.18853    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39198    | 0.39198    | 0.39198    |   0.0 |  0.51
Other   |            | 0.06247    |            |       |  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:  1.51197e+06 ave 1.51197e+06 max 1.51197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511968
Ave neighs/atom = 377.992
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.404918942221, Press = 0.103124134693125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6528.7821   -6528.7821   -6680.8505   -6680.8505    294.18677    294.18677    229520.57    229520.57    123.97839    123.97839 
   24000   -6534.1534   -6534.1534   -6682.7252   -6682.7252    287.42224    287.42224    230079.65    230079.65   -182.18279   -182.18279 
Loop time of 78.6817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.856 hours/ns, 12.709 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.641     | 77.641     | 77.641     |   0.0 | 98.68
Neigh   | 0.45777    | 0.45777    | 0.45777    |   0.0 |  0.58
Comm    | 0.1684     | 0.1684     | 0.1684     |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3526     | 0.3526     | 0.3526     |   0.0 |  0.45
Other   |            | 0.06192    |            |       |  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:  1.50943e+06 ave 1.50943e+06 max 1.50943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509430
Ave neighs/atom = 377.358
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.303751835542, Press = -0.435636785184585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6534.1534   -6534.1534   -6682.7252   -6682.7252    287.42224    287.42224    230079.65    230079.65   -182.18279   -182.18279 
   25000   -6532.4264   -6532.4264   -6684.4701   -6684.4701    294.13888    294.13888    229401.55    229401.55    150.55136    150.55136 
Loop time of 91.3585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.946 ns/day, 25.377 hours/ns, 10.946 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.031     | 90.031     | 90.031     |   0.0 | 98.55
Neigh   | 0.5055     | 0.5055     | 0.5055     |   0.0 |  0.55
Comm    | 0.25859    | 0.25859    | 0.25859    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52142    | 0.52142    | 0.52142    |   0.0 |  0.57
Other   |            | 0.042      |            |       |  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:  1.51129e+06 ave 1.51129e+06 max 1.51129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511286
Ave neighs/atom = 377.822
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
229759.293642471

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0