# 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 2.876956328749657*${_u_distance}
variable latticeconst_converted equal 2.876956328749657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87695632874966
Lattice spacing in x,y,z = 2.87696 2.87696 2.87696
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000291824 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23812.2157317428    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23812.2157317428/(1*1*${_u_distance})
variable      V0_metal equal 23812.2157317428/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23812.2157317428*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23812.2157317428 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 = 9.58871
  ghost atom cutoff = 9.58871
  binsize = 4.79435, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.58871
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7600.5335   -7600.5335   -7676.2809   -7676.2809       293.15       293.15    23812.216    23812.216    3397.7091    3397.7091 
    1000   -7525.4536   -7525.4536   -7597.2679   -7597.2679    277.92855    277.92855    24057.769    24057.769   -2038.9438   -2038.9438 
Loop time of 12.4311 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.950 ns/day, 3.453 hours/ns, 80.443 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.294     | 12.294     | 12.294     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041164   | 0.041164   | 0.041164   |   0.0 |  0.33
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.082712   | 0.082712   | 0.082712   |   0.0 |  0.67
Other   |            | 0.01355    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  660000 ave 660000 max 660000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660000
Ave neighs/atom = 330
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7525.4536   -7525.4536   -7597.2679   -7597.2679    277.92855    277.92855    24057.769    24057.769   -2038.9438   -2038.9438 
    2000   -7521.8246   -7521.8246   -7598.6503   -7598.6503    297.32345    297.32345    24008.143    24008.143    1588.8897    1588.8897 
Loop time of 12.184 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.091 ns/day, 3.384 hours/ns, 82.075 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.013     | 12.013     | 12.013     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075796   | 0.075796   | 0.075796   |   0.0 |  0.62
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.082038   | 0.082038   | 0.082038   |   0.0 |  0.67
Other   |            | 0.0132     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  629788 ave 629788 max 629788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 629788
Ave neighs/atom = 314.894
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7521.8246   -7521.8246   -7598.6503   -7598.6503    297.32345    297.32345    24008.143    24008.143    1588.8897    1588.8897 
    3000   -7526.7528   -7526.7528   -7599.1866   -7599.1866    280.32665    280.32665    24035.421    24035.421   -703.50083   -703.50083 
Loop time of 12.3009 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.024 ns/day, 3.417 hours/ns, 81.295 timesteps/s
92.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.164     | 12.164     | 12.164     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041384   | 0.041384   | 0.041384   |   0.0 |  0.34
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.081557   | 0.081557   | 0.081557   |   0.0 |  0.66
Other   |            | 0.01355    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  634052 ave 634052 max 634052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634052
Ave neighs/atom = 317.026
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7526.7528   -7526.7528   -7599.1866   -7599.1866    280.32665    280.32665    24035.421    24035.421   -703.50083   -703.50083 
    4000   -7521.6584   -7521.6584   -7598.2473   -7598.2473    296.40691    296.40691    24016.216    24016.216    1181.2182    1181.2182 
Loop time of 13.1191 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.586 ns/day, 3.644 hours/ns, 76.225 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.921     | 12.921     | 12.921     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082119   | 0.082119   | 0.082119   |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.10208    | 0.10208    | 0.10208    |   0.0 |  0.78
Other   |            | 0.01364    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632132 ave 632132 max 632132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632132
Ave neighs/atom = 316.066
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) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7521.6584   -7521.6584   -7598.2473   -7598.2473    296.40691    296.40691    24016.216    24016.216    1181.2182    1181.2182 
    5000   -7525.8558   -7525.8558   -7601.2087   -7601.2087    291.62369    291.62369    24045.637    24045.637   -1894.3853   -1894.3853 
Loop time of 13.0009 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.646 ns/day, 3.611 hours/ns, 76.918 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.802     | 12.802     | 12.802     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061762   | 0.061762   | 0.061762   |   0.0 |  0.48
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.12281    | 0.12281    | 0.12281    |   0.0 |  0.94
Other   |            | 0.01432    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632718 ave 632718 max 632718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632718
Ave neighs/atom = 316.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.072223555791, Press = -662.603628866953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7525.8558   -7525.8558   -7601.2087   -7601.2087    291.62369    291.62369    24045.637    24045.637   -1894.3853   -1894.3853 
    6000   -7525.0451   -7525.0451   -7599.4815   -7599.4815    288.07689    288.07689    24025.135    24025.135    85.191316    85.191316 
Loop time of 12.6934 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.807 ns/day, 3.526 hours/ns, 78.781 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.551     | 12.551     | 12.551     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041869   | 0.041869   | 0.041869   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.086401   | 0.086401   | 0.086401   |   0.0 |  0.68
Other   |            | 0.01359    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632512 ave 632512 max 632512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632512
Ave neighs/atom = 316.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01630953881, Press = 82.4710715194828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7525.0451   -7525.0451   -7599.4815   -7599.4815    288.07689    288.07689    24025.135    24025.135    85.191316    85.191316 
    7000   -7521.8574   -7521.8574   -7599.4269   -7599.4269    300.20186    300.20186    24020.546    24020.546    471.02232    471.02232 
Loop time of 13.3051 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.494 ns/day, 3.696 hours/ns, 75.159 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.142     | 13.142     | 13.142     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04214    | 0.04214    | 0.04214    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10735    | 0.10735    | 0.10735    |   0.0 |  0.81
Other   |            | 0.01372    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632536 ave 632536 max 632536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632536
Ave neighs/atom = 316.268
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 = 291.98369989391, Press = -18.7431634060496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7521.8574   -7521.8574   -7599.4269   -7599.4269    300.20186    300.20186    24020.546    24020.546    471.02232    471.02232 
    8000   -7524.7641   -7524.7641   -7600.3862   -7600.3862    292.66549    292.66549    24028.692    24028.692   -322.69201   -322.69201 
Loop time of 13.9948 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.174 ns/day, 3.887 hours/ns, 71.455 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.814     | 13.814     | 13.814     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061235   | 0.061235   | 0.061235   |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10576    | 0.10576    | 0.10576    |   0.0 |  0.76
Other   |            | 0.0134     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  633466 ave 633466 max 633466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633466
Ave neighs/atom = 316.733
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 = 293.009968282464, Press = 5.63274661345575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7524.7641   -7524.7641   -7600.3862   -7600.3862    292.66549    292.66549    24028.692    24028.692   -322.69201   -322.69201 
    9000    -7519.098    -7519.098   -7598.1182   -7598.1182    305.81631    305.81631    24023.705    24023.705    569.07381    569.07381 
Loop time of 14.0589 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.146 ns/day, 3.905 hours/ns, 71.129 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.848     | 13.848     | 13.848     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042034   | 0.042034   | 0.042034   |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14653    | 0.14653    | 0.14653    |   0.0 |  1.04
Other   |            | 0.02253    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632332 ave 632332 max 632332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632332
Ave neighs/atom = 316.166
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.608884577201, Press = -2.70173472796843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7519.098    -7519.098   -7598.1182   -7598.1182    305.81631    305.81631    24023.705    24023.705    569.07381    569.07381 
   10000   -7522.6275   -7522.6275   -7599.7684   -7599.7684    298.54318    298.54318    24046.056    24046.056   -1579.2848   -1579.2848 
Loop time of 13.9371 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.199 ns/day, 3.871 hours/ns, 71.751 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.775     | 13.775     | 13.775     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04159    | 0.04159    | 0.04159    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10665    | 0.10665    | 0.10665    |   0.0 |  0.77
Other   |            | 0.01342    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632922 ave 632922 max 632922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632922
Ave neighs/atom = 316.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.599087348608, Press = 1.12073299788453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7522.6275   -7522.6275   -7599.7684   -7599.7684    298.54318    298.54318    24046.056    24046.056   -1579.2848   -1579.2848 
   11000    -7527.509    -7527.509   -7601.4077   -7601.4077    285.99557    285.99557    23985.105    23985.105    2781.7074    2781.7074 
Loop time of 12.768 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.767 ns/day, 3.547 hours/ns, 78.321 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.626     | 12.626     | 12.626     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041679   | 0.041679   | 0.041679   |   0.0 |  0.33
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.086913   | 0.086913   | 0.086913   |   0.0 |  0.68
Other   |            | 0.01349    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632522 ave 632522 max 632522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632522
Ave neighs/atom = 316.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.360615339336, Press = -1.07064349374616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7527.509    -7527.509   -7601.4077   -7601.4077    285.99557    285.99557    23985.105    23985.105    2781.7074    2781.7074 
   12000    -7524.073    -7524.073   -7600.2936   -7600.2936    294.98161    294.98161    24060.226    24060.226   -2728.1182   -2728.1182 
Loop time of 12.9018 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.697 ns/day, 3.584 hours/ns, 77.509 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.742     | 12.742     | 12.742     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0417     | 0.0417     | 0.0417     |   0.0 |  0.32
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10515    | 0.10515    | 0.10515    |   0.0 |  0.81
Other   |            | 0.01342    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  635060 ave 635060 max 635060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 635060
Ave neighs/atom = 317.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.093926131065, Press = -4.26191248876808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7524.073    -7524.073   -7600.2936   -7600.2936    294.98161    294.98161    24060.226    24060.226   -2728.1182   -2728.1182 
   13000   -7523.1797   -7523.1797   -7597.5461   -7597.5461    287.80571    287.80571    23998.733    23998.733    2552.7122    2552.7122 
Loop time of 12.9622 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.666 ns/day, 3.601 hours/ns, 77.148 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.801     | 12.801     | 12.801     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061603   | 0.061603   | 0.061603   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.08593    | 0.08593    | 0.08593    |   0.0 |  0.66
Other   |            | 0.01326    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  631428 ave 631428 max 631428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 631428
Ave neighs/atom = 315.714
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 = 293.10901564273, Press = 5.01224859681234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7523.1797   -7523.1797   -7597.5461   -7597.5461    287.80571    287.80571    23998.733    23998.733    2552.7122    2552.7122 
   14000   -7526.1208   -7526.1208    -7603.822    -7603.822    300.71173    300.71173    24033.057    24033.057   -1268.3435   -1268.3435 
Loop time of 14.0521 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.149 ns/day, 3.903 hours/ns, 71.164 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.87      | 13.87      | 13.87      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061607   | 0.061607   | 0.061607   |   0.0 |  0.44
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.10746    | 0.10746    | 0.10746    |   0.0 |  0.76
Other   |            | 0.01343    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  633622 ave 633622 max 633622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633622
Ave neighs/atom = 316.811
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.022209082388, Press = -6.21055359356727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7526.1208   -7526.1208    -7603.822    -7603.822    300.71173    300.71173    24033.057    24033.057   -1268.3435   -1268.3435 
   15000   -7524.2652   -7524.2652   -7599.7015   -7599.7015     291.9462     291.9462    24023.074    24023.074    88.276598    88.276598 
Loop time of 13.9514 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.193 ns/day, 3.875 hours/ns, 71.677 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.769     | 13.769     | 13.769     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041084   | 0.041084   | 0.041084   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12827    | 0.12827    | 0.12827    |   0.0 |  0.92
Other   |            | 0.01338    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632912 ave 632912 max 632912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632912
Ave neighs/atom = 316.456
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.819539881035, Press = 4.35096498087056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7524.2652   -7524.2652   -7599.7015   -7599.7015     291.9462     291.9462    24023.074    24023.074    88.276598    88.276598 
   16000   -7525.3715   -7525.3715   -7601.2036   -7601.2036    293.47809    293.47809    24021.321    24021.321    30.107039    30.107039 
Loop time of 13.8978 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.217 ns/day, 3.861 hours/ns, 71.954 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.744     | 13.744     | 13.744     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041686   | 0.041686   | 0.041686   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.085035   | 0.085035   | 0.085035   |   0.0 |  0.61
Other   |            | 0.02664    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  633556 ave 633556 max 633556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633556
Ave neighs/atom = 316.778
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.90185659275, Press = -1.70295270017226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7525.3715   -7525.3715   -7601.2036   -7601.2036    293.47809    293.47809    24021.321    24021.321    30.107039    30.107039 
   17000   -7523.2986   -7523.2986    -7598.066    -7598.066    289.35747    289.35747    24028.272    24028.272    185.64427    185.64427 
Loop time of 12.8236 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.738 ns/day, 3.562 hours/ns, 77.981 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.684     | 12.684     | 12.684     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041527   | 0.041527   | 0.041527   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.084653   | 0.084653   | 0.084653   |   0.0 |  0.66
Other   |            | 0.01316    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  633560 ave 633560 max 633560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633560
Ave neighs/atom = 316.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925152023851, Press = 0.119877285127312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7523.2986   -7523.2986    -7598.066    -7598.066    289.35747    289.35747    24028.272    24028.272    185.64427    185.64427 
   18000   -7524.2361   -7524.2361   -7599.1646   -7599.1646    289.98092    289.98092    24027.393    24027.393   -149.25673   -149.25673 
Loop time of 13.2959 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.498 ns/day, 3.693 hours/ns, 75.211 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.106     | 13.106     | 13.106     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071705   | 0.071705   | 0.071705   |   0.0 |  0.54
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10487    | 0.10487    | 0.10487    |   0.0 |  0.79
Other   |            | 0.01346    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  631752 ave 631752 max 631752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 631752
Ave neighs/atom = 315.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.734650744841, Press = -2.293693921801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7524.2361   -7524.2361   -7599.1646   -7599.1646    289.98092    289.98092    24027.393    24027.393   -149.25673   -149.25673 
   19000   -7526.6616   -7526.6616   -7602.7046   -7602.7046    294.29424    294.29424    24021.581    24021.581   -301.48927   -301.48927 
Loop time of 13.5566 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.765 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.396     | 13.396     | 13.396     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041588   | 0.041588   | 0.041588   |   0.0 |  0.31
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10527    | 0.10527    | 0.10527    |   0.0 |  0.78
Other   |            | 0.01319    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632952 ave 632952 max 632952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632952
Ave neighs/atom = 316.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.685606896229, Press = 3.20764968579376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7526.6616   -7526.6616   -7602.7046   -7602.7046    294.29424    294.29424    24021.581    24021.581   -301.48927   -301.48927 
   20000   -7523.6388   -7523.6388   -7599.5697   -7599.5697    293.86027    293.86027    24015.079    24015.079     765.2422     765.2422 
Loop time of 12.9981 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.647 ns/day, 3.611 hours/ns, 76.934 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.858     | 12.858     | 12.858     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042092   | 0.042092   | 0.042092   |   0.0 |  0.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.085124   | 0.085124   | 0.085124   |   0.0 |  0.65
Other   |            | 0.01324    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  633796 ave 633796 max 633796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633796
Ave neighs/atom = 316.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.821750485753, Press = -4.93401311624456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7523.6388   -7523.6388   -7599.5697   -7599.5697    293.86027    293.86027    24015.079    24015.079     765.2422     765.2422 
   21000   -7523.6315   -7523.6315    -7599.679    -7599.679    294.31137    294.31137    24049.947    24049.947   -1946.2514   -1946.2514 
Loop time of 12.9776 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.658 ns/day, 3.605 hours/ns, 77.056 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.838     | 12.838     | 12.838     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041131   | 0.041131   | 0.041131   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.085454   | 0.085454   | 0.085454   |   0.0 |  0.66
Other   |            | 0.01341    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  634236 ave 634236 max 634236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634236
Ave neighs/atom = 317.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.918686351008, Press = 3.06379110442384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7523.6315   -7523.6315    -7599.679    -7599.679    294.31137    294.31137    24049.947    24049.947   -1946.2514   -1946.2514 
   22000   -7526.1202   -7526.1202    -7599.789    -7599.789    285.10596    285.10596    24004.647    24004.647    1459.2473    1459.2473 
Loop time of 14.329 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.030 ns/day, 3.980 hours/ns, 69.789 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.127     | 14.127     | 14.127     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04157    | 0.04157    | 0.04157    |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.10725    | 0.10725    | 0.10725    |   0.0 |  0.75
Other   |            | 0.05346    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632132 ave 632132 max 632132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632132
Ave neighs/atom = 316.066
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.040617773564, Press = -2.29058054654662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7526.1202   -7526.1202    -7599.789    -7599.789    285.10596    285.10596    24004.647    24004.647    1459.2473    1459.2473 
   23000   -7523.5891   -7523.5891   -7599.8728   -7599.8728    295.22582    295.22582     24032.73     24032.73    -585.6348    -585.6348 
Loop time of 13.6244 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.342 ns/day, 3.785 hours/ns, 73.397 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.485     | 13.485     | 13.485     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041399   | 0.041399   | 0.041399   |   0.0 |  0.30
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.085151   | 0.085151   | 0.085151   |   0.0 |  0.62
Other   |            | 0.01323    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  634428 ave 634428 max 634428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634428
Ave neighs/atom = 317.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.069031041931, Press = 0.340671267594609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7523.5891   -7523.5891   -7599.8728   -7599.8728    295.22582    295.22582     24032.73     24032.73    -585.6348    -585.6348 
   24000   -7521.8126   -7521.8126   -7597.7577   -7597.7577    293.91552    293.91552    24018.656    24018.656     708.0573     708.0573 
Loop time of 14.1583 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.102 ns/day, 3.933 hours/ns, 70.630 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.958     | 13.958     | 13.958     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061207   | 0.061207   | 0.061207   |   0.0 |  0.43
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12543    | 0.12543    | 0.12543    |   0.0 |  0.89
Other   |            | 0.01346    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632378 ave 632378 max 632378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632378
Ave neighs/atom = 316.189
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.062301239559, Press = -0.966630618432193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7521.8126   -7521.8126   -7597.7577   -7597.7577    293.91552    293.91552    24018.656    24018.656     708.0573     708.0573 
   25000   -7526.2697   -7526.2697    -7600.998    -7600.998    289.20633    289.20633    24043.709    24043.709   -1804.5928   -1804.5928 
Loop time of 13.1316 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.580 ns/day, 3.648 hours/ns, 76.152 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.992     | 12.992     | 12.992     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041198   | 0.041198   | 0.041198   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.084876   | 0.084876   | 0.084876   |   0.0 |  0.65
Other   |            | 0.01342    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  634348 ave 634348 max 634348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634348
Ave neighs/atom = 317.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.118277358659, Press = -0.955251980752143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7526.2697   -7526.2697    -7600.998    -7600.998    289.20633    289.20633    24043.709    24043.709   -1804.5928   -1804.5928 
   26000   -7522.3168   -7522.3168   -7599.3298   -7599.3298     298.0484     298.0484    23996.746    23996.746    2284.8048    2284.8048 
Loop time of 13.875 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.227 ns/day, 3.854 hours/ns, 72.072 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.694     | 13.694     | 13.694     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061499   | 0.061499   | 0.061499   |   0.0 |  0.44
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10589    | 0.10589    | 0.10589    |   0.0 |  0.76
Other   |            | 0.01334    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  632764 ave 632764 max 632764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632764
Ave neighs/atom = 316.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
24024.881899608

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0