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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5222107768058777*${_u_distance}
variable latticeconst_converted equal 3.5222107768058777*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52221077680588
Lattice spacing in x,y,z = 3.52221 3.52221 3.52221
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2221 35.2221 35.2221)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000407934 secs

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

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43696.4368499719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43696.4368499719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43696.4368499719 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22972.105   -22972.105   -23123.637   -23123.637       293.15       293.15    43696.437    43696.437    3704.0543    3704.0543 
    1000   -22806.443   -22806.443   -22956.432   -22956.432    290.16404    290.16404    44165.476    44165.476     1704.214     1704.214 
Loop time of 1612.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 447.857 hours/ns, 0.620 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1611.9     | 1611.9     | 1611.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057818   | 0.057818   | 0.057818   |   0.0 |  0.00
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26194    | 0.26194    | 0.26194    |   0.0 |  0.02
Other   |            | 0.03886    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22806.443   -22806.443   -22956.432   -22956.432    290.16404    290.16404    44165.476    44165.476     1704.214     1704.214 
    2000   -22818.361   -22818.361   -22964.985   -22964.985    283.65373    283.65373    44178.043    44178.043    242.11314    242.11314 
Loop time of 1594.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 442.949 hours/ns, 0.627 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1594.2     | 1594.2     | 1594.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046758   | 0.046758   | 0.046758   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30209    | 0.30209    | 0.30209    |   0.0 |  0.02
Other   |            | 0.0784     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427742 ave 427742 max 427742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427742
Ave neighs/atom = 106.936
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22818.361   -22818.361   -22964.985   -22964.985    283.65373    283.65373    44178.043    44178.043    242.11314    242.11314 
    3000   -22813.985   -22813.985   -22971.007   -22971.007    303.76851    303.76851    44191.503    44191.503   -780.39486   -780.39486 
Loop time of 1584.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 440.187 hours/ns, 0.631 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1584.3     | 1584.3     | 1584.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096867   | 0.096867   | 0.096867   |   0.0 |  0.01
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.23228    | 0.23228    | 0.23228    |   0.0 |  0.01
Other   |            | 0.0383     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426820 ave 426820 max 426820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426820
Ave neighs/atom = 106.705
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22813.985   -22813.985   -22971.007   -22971.007    303.76851    303.76851    44191.503    44191.503   -780.39486   -780.39486 
    4000   -22815.551   -22815.551   -22970.682   -22970.682    300.11083    300.11083    44206.529    44206.529   -1408.4918   -1408.4918 
Loop time of 1586.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 440.704 hours/ns, 0.630 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1586       | 1586       | 1586       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11698    | 0.11698    | 0.11698    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35835    | 0.35835    | 0.35835    |   0.0 |  0.02
Other   |            | 0.01836    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426352 ave 426352 max 426352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426352
Ave neighs/atom = 106.588
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22815.551   -22815.551   -22970.682   -22970.682    300.11083    300.11083    44206.529    44206.529   -1408.4918   -1408.4918 
    5000    -22816.64    -22816.64   -22962.422   -22962.422    282.02589    282.02589    44188.354    44188.354   -43.951871   -43.951871 
Loop time of 1596.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 443.496 hours/ns, 0.626 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1596.1     | 1596.1     | 1596.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11746    | 0.11746    | 0.11746    |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31144    | 0.31144    | 0.31144    |   0.0 |  0.02
Other   |            | 0.01838    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425530 ave 425530 max 425530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425530
Ave neighs/atom = 106.382
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.24317720096, Press = 96.5237454311399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -22816.64    -22816.64   -22962.422   -22962.422    282.02589    282.02589    44188.354    44188.354   -43.951871   -43.951871 
    6000   -22813.352   -22813.352   -22973.649   -22973.649    310.10561    310.10561    44194.221    44194.221   -1040.6995   -1040.6995 
Loop time of 1598.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 444.078 hours/ns, 0.626 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1598.3     | 1598.3     | 1598.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056859   | 0.056859   | 0.056859   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27446    | 0.27446    | 0.27446    |   0.0 |  0.02
Other   |            | 0.01839    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426574 ave 426574 max 426574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426574
Ave neighs/atom = 106.644
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 = 292.629071423974, Press = -6.30845308189625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22813.352   -22813.352   -22973.649   -22973.649    310.10561    310.10561    44194.221    44194.221   -1040.6995   -1040.6995 
    7000   -22817.048   -22817.048   -22966.949   -22966.949    289.99221    289.99221    44165.275    44165.275    626.02038    626.02038 
Loop time of 1594.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 442.919 hours/ns, 0.627 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1594.1     | 1594.1     | 1594.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04717    | 0.04717    | 0.04717    |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33545    | 0.33545    | 0.33545    |   0.0 |  0.02
Other   |            | 0.03843    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426118 ave 426118 max 426118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426118
Ave neighs/atom = 106.529
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 = 293.054550046406, Press = -10.7837131323045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22817.048   -22817.048   -22966.949   -22966.949    289.99221    289.99221    44165.275    44165.275    626.02038    626.02038 
    8000   -22814.865   -22814.865   -22966.795   -22966.795    293.91857    293.91857    44118.469    44118.469    2516.6236    2516.6236 
Loop time of 1556.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.056 ns/day, 432.256 hours/ns, 0.643 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1555.7     | 1555.7     | 1555.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076604   | 0.076604   | 0.076604   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23466    | 0.23466    | 0.23466    |   0.0 |  0.02
Other   |            | 0.07831    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427242 ave 427242 max 427242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427242
Ave neighs/atom = 106.811
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 = 292.929277687203, Press = -1.11870348658919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22814.865   -22814.865   -22966.795   -22966.795    293.91857    293.91857    44118.469    44118.469    2516.6236    2516.6236 
    9000   -22816.884   -22816.884   -22962.191   -22962.191    281.10544    281.10544    44108.629    44108.629    3304.6956    3304.6956 
Loop time of 1503.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.057 ns/day, 417.603 hours/ns, 0.665 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1503.1     | 1503.1     | 1503.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037023   | 0.037023   | 0.037023   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21649    | 0.21649    | 0.21649    |   0.0 |  0.01
Other   |            | 0.0183     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429334 ave 429334 max 429334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429334
Ave neighs/atom = 107.334
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 = 292.874962780613, Press = 12.9234117475312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22816.884   -22816.884   -22962.191   -22962.191    281.10544    281.10544    44108.629    44108.629    3304.6956    3304.6956 
   10000   -22812.898   -22812.898   -22964.132   -22964.132    292.57269    292.57269    44180.373    44180.373    277.20042    277.20042 
Loop time of 1499.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 416.586 hours/ns, 0.667 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1499.3     | 1499.3     | 1499.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076741   | 0.076741   | 0.076741   |   0.0 |  0.01
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.28444    | 0.28444    | 0.28444    |   0.0 |  0.02
Other   |            | 0.01839    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430296 ave 430296 max 430296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430296
Ave neighs/atom = 107.574
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 = 292.936241272629, Press = 10.2316352995615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22812.898   -22812.898   -22964.132   -22964.132    292.57269    292.57269    44180.373    44180.373    277.20042    277.20042 
   11000   -22815.144   -22815.144   -22966.735   -22966.735    293.26333    293.26333    44189.322    44189.322   -413.37793   -413.37793 
Loop time of 1485.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 412.507 hours/ns, 0.673 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1484.7     | 1484.7     | 1484.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076701   | 0.076701   | 0.076701   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19548    | 0.19548    | 0.19548    |   0.0 |  0.01
Other   |            | 0.0384     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426738 ave 426738 max 426738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426738
Ave neighs/atom = 106.684
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 = 293.023885338724, Press = 4.95872310650989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22815.144   -22815.144   -22966.735   -22966.735    293.26333    293.26333    44189.322    44189.322   -413.37793   -413.37793 
   12000   -22819.618   -22819.618   -22971.686   -22971.686    294.18618    294.18618    44184.662    44184.662   -625.78464   -625.78464 
Loop time of 1326.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.065 ns/day, 368.360 hours/ns, 0.754 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1325.8     | 1325.8     | 1325.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046851   | 0.046851   | 0.046851   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25514    | 0.25514    | 0.25514    |   0.0 |  0.02
Other   |            | 0.01859    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426272 ave 426272 max 426272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426272
Ave neighs/atom = 106.568
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 = 293.069925771769, Press = 1.78024657039608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22819.618   -22819.618   -22971.686   -22971.686    294.18618    294.18618    44184.662    44184.662   -625.78464   -625.78464 
   13000   -22815.401   -22815.401   -22965.114   -22965.114    289.62826    289.62826    44204.771    44204.771   -892.99375   -892.99375 
Loop time of 1310.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 363.969 hours/ns, 0.763 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1310       | 1310       | 1310       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036781   | 0.036781   | 0.036781   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20481    | 0.20481    | 0.20481    |   0.0 |  0.02
Other   |            | 0.03831    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426578 ave 426578 max 426578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426578
Ave neighs/atom = 106.644
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 = 292.950460372128, Press = -2.48392404946822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22815.401   -22815.401   -22965.114   -22965.114    289.62826    289.62826    44204.771    44204.771   -892.99375   -892.99375 
   14000   -22820.437   -22820.437   -22973.437   -22973.437    295.98931    295.98931    44189.872    44189.872   -1074.9085   -1074.9085 
Loop time of 1315.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 365.441 hours/ns, 0.760 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1315.2     | 1315.2     | 1315.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056555   | 0.056555   | 0.056555   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2651     | 0.2651     | 0.2651     |   0.0 |  0.02
Other   |            | 0.01837    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425576 ave 425576 max 425576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425576
Ave neighs/atom = 106.394
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 = 292.833858994246, Press = -4.87117840580974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22820.437   -22820.437   -22973.437   -22973.437    295.98931    295.98931    44189.872    44189.872   -1074.9085   -1074.9085 
   15000   -22815.114   -22815.114   -22965.185   -22965.185    290.32268    290.32268    44148.905    44148.905    1474.8497    1474.8497 
Loop time of 1226.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.070 ns/day, 340.592 hours/ns, 0.816 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1225.8     | 1225.8     | 1225.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037311   | 0.037311   | 0.037311   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22545    | 0.22545    | 0.22545    |   0.0 |  0.02
Other   |            | 0.03237    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426226 ave 426226 max 426226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426226
Ave neighs/atom = 106.556
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 = 292.734474616571, Press = -3.24527770196644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22815.114   -22815.114   -22965.185   -22965.185    290.32268    290.32268    44148.905    44148.905    1474.8497    1474.8497 
   16000   -22817.061   -22817.061   -22965.836   -22965.836    287.81443    287.81443    44133.949    44133.949    2008.4185    2008.4185 
Loop time of 1221.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 339.252 hours/ns, 0.819 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1221.1     | 1221.1     | 1221.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037027   | 0.037027   | 0.037027   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17601    | 0.17601    | 0.17601    |   0.0 |  0.01
Other   |            | 0.01857    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428072 ave 428072 max 428072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428072
Ave neighs/atom = 107.018
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 = 292.823391443891, Press = 1.88707887175736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22817.061   -22817.061   -22965.836   -22965.836    287.81443    287.81443    44133.949    44133.949    2008.4185    2008.4185 
   17000   -22814.763   -22814.763   -22969.444   -22969.444    299.24169    299.24169    44156.483    44156.483    814.55259    814.55259 
Loop time of 1216.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 337.892 hours/ns, 0.822 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1216.2     | 1216.2     | 1216.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036887   | 0.036887   | 0.036887   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17519    | 0.17519    | 0.17519    |   0.0 |  0.01
Other   |            | 0.0184     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429356 ave 429356 max 429356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429356
Ave neighs/atom = 107.339
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 = 292.796036943868, Press = 2.88051120988077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22814.763   -22814.763   -22969.444   -22969.444    299.24169    299.24169    44156.483    44156.483    814.55259    814.55259 
   18000   -22815.462   -22815.462   -22967.715   -22967.715    294.54302    294.54302    44175.175    44175.175    161.25536    161.25536 
Loop time of 1215.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 337.625 hours/ns, 0.823 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1215.1     | 1215.1     | 1215.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056593   | 0.056593   | 0.056593   |   0.0 |  0.00
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25289    | 0.25289    | 0.25289    |   0.0 |  0.02
Other   |            | 0.01838    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427564 ave 427564 max 427564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427564
Ave neighs/atom = 106.891
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 = 292.90727845156, Press = 1.69616785830777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22815.462   -22815.462   -22967.715   -22967.715    294.54302    294.54302    44175.175    44175.175    161.25536    161.25536 
   19000   -22809.063   -22809.063   -22965.316   -22965.316    302.28157    302.28157    44196.901    44196.901    -412.8676    -412.8676 
Loop time of 1218.75 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 338.543 hours/ns, 0.821 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1218.5     | 1218.5     | 1218.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036933   | 0.036933   | 0.036933   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17569    | 0.17569    | 0.17569    |   0.0 |  0.01
Other   |            | 0.01829    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426634 ave 426634 max 426634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426634
Ave neighs/atom = 106.659
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 = 293.017424029323, Press = 1.00679774558214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22809.063   -22809.063   -22965.316   -22965.316    302.28157    302.28157    44196.901    44196.901    -412.8676    -412.8676 
   20000   -22816.526   -22816.526   -22967.721   -22967.721    292.49731    292.49731    44179.091    44179.091    -54.57399    -54.57399 
Loop time of 1420.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 394.542 hours/ns, 0.704 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1420       | 1420       | 1420       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036718   | 0.036718   | 0.036718   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30618    | 0.30618    | 0.30618    |   0.0 |  0.02
Other   |            | 0.01833    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426038 ave 426038 max 426038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426038
Ave neighs/atom = 106.51
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 = 293.064639154551, Press = 1.0697323202541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22816.526   -22816.526   -22967.721   -22967.721    292.49731    292.49731    44179.091    44179.091    -54.57399    -54.57399 
   21000   -22817.831   -22817.831   -22967.939   -22967.939    290.39442    290.39442    44176.435    44176.435    8.4563663    8.4563663 
Loop time of 1586.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 440.670 hours/ns, 0.630 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1586       | 1586       | 1586       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057055   | 0.057055   | 0.057055   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29588    | 0.29588    | 0.29588    |   0.0 |  0.02
Other   |            | 0.01824    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426744 ave 426744 max 426744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426744
Ave neighs/atom = 106.686
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 = 293.080585909775, Press = 0.427444300420098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22817.831   -22817.831   -22967.939   -22967.939    290.39442    290.39442    44176.435    44176.435    8.4563663    8.4563663 
   22000   -22816.082   -22816.082   -22969.085   -22969.085     295.9933     295.9933    44176.516    44176.516   -50.843557   -50.843557 
Loop time of 1580.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 438.957 hours/ns, 0.633 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1580       | 1580       | 1580       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056535   | 0.056535   | 0.056535   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19439    | 0.19439    | 0.19439    |   0.0 |  0.01
Other   |            | 0.0386     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426858 ave 426858 max 426858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426858
Ave neighs/atom = 106.715
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 = 292.976126268839, Press = 0.692279594145851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22816.082   -22816.082   -22969.085   -22969.085     295.9933     295.9933    44176.516    44176.516   -50.843557   -50.843557 
   23000   -22814.128   -22814.128   -22965.925   -22965.925    293.66248    293.66248    44176.001    44176.001    299.62014    299.62014 
Loop time of 1487.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 413.069 hours/ns, 0.672 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1486.7     | 1486.7     | 1486.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056839   | 0.056839   | 0.056839   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29674    | 0.29674    | 0.29674    |   0.0 |  0.02
Other   |            | 0.03826    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426850 ave 426850 max 426850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426850
Ave neighs/atom = 106.713
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 = 292.939251999062, Press = 0.273097395615295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22814.128   -22814.128   -22965.925   -22965.925    293.66248    293.66248    44176.001    44176.001    299.62014    299.62014 
   24000   -22812.907   -22812.907   -22965.206   -22965.206    294.63167    294.63167    44188.538    44188.538   -117.39136   -117.39136 
Loop time of 1496.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.760 hours/ns, 0.668 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1496.4     | 1496.4     | 1496.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056735   | 0.056735   | 0.056735   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27561    | 0.27561    | 0.27561    |   0.0 |  0.02
Other   |            | 0.01831    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426942 ave 426942 max 426942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426942
Ave neighs/atom = 106.736
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 = 292.903318793554, Press = 0.820100070894602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22812.907   -22812.907   -22965.206   -22965.206    294.63167    294.63167    44188.538    44188.538   -117.39136   -117.39136 
   25000   -22817.614   -22817.614   -22967.865   -22967.865    290.67194    290.67194    44191.788    44191.788   -604.33256   -604.33256 
Loop time of 1498.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 416.185 hours/ns, 0.667 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1498       | 1498       | 1498       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036769   | 0.036769   | 0.036769   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23485    | 0.23485    | 0.23485    |   0.0 |  0.02
Other   |            | 0.01818    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426638 ave 426638 max 426638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426638
Ave neighs/atom = 106.659
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
44179.823801744

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0