# 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 3.149100035429001*${_u_distance}
variable latticeconst_converted equal 3.149100035429001*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.149100035429
Lattice spacing in x,y,z = 3.1491 3.1491 3.1491
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.491 31.491 31.491)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000226021 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_682749584055_000-files/b'U_Mo.adp.txt' Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31229.0929578012    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*1*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31229.0929578012*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31229.0929578012 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 = 8.197
  ghost atom cutoff = 8.197
  binsize = 4.0985, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13684.913   -13684.913    -13760.66    -13760.66       293.15       293.15    31229.093    31229.093    2590.7498    2590.7498 
    1000   -13607.825   -13607.825   -13687.474   -13687.474    308.24979    308.24979    31427.237    31427.237    1618.0316    1618.0316 
Loop time of 19.1641 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.508 ns/day, 5.323 hours/ns, 52.181 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.899     | 18.899     | 18.899     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071203   | 0.071203   | 0.071203   |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18249    | 0.18249    | 0.18249    |   0.0 |  0.95
Other   |            | 0.01181    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    168000 ave 168000 max 168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 84
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13607.825   -13607.825   -13687.474   -13687.474    308.24979    308.24979    31427.237    31427.237    1618.0316    1618.0316 
    2000   -13607.747   -13607.747   -13684.209   -13684.209    295.91546    295.91546    31484.931    31484.931   -3007.1774   -3007.1774 
Loop time of 18.0646 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.783 ns/day, 5.018 hours/ns, 55.357 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.817     | 17.817     | 17.817     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071744   | 0.071744   | 0.071744   |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.91
Other   |            | 0.01206    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151599 ave 151599 max 151599 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151599
Ave neighs/atom = 75.7995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13607.747   -13607.747   -13684.209   -13684.209    295.91546    295.91546    31484.931    31484.931   -3007.1774   -3007.1774 
    3000   -13610.245   -13610.245   -13689.099   -13689.099     305.1749     305.1749    31479.221    31479.221   -3451.6488   -3451.6488 
Loop time of 16.9646 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.093 ns/day, 4.712 hours/ns, 58.946 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.717     | 16.717     | 16.717     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051703   | 0.051703   | 0.051703   |   0.0 |  0.30
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.14382    | 0.14382    | 0.14382    |   0.0 |  0.85
Other   |            | 0.05211    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150640 ave 150640 max 150640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150640
Ave neighs/atom = 75.32
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13610.245   -13610.245   -13689.099   -13689.099     305.1749     305.1749    31479.221    31479.221   -3451.6488   -3451.6488 
    4000   -13606.988   -13606.988   -13681.203   -13681.203    287.21679    287.21679    31485.035    31485.035   -2361.5506   -2361.5506 
Loop time of 18.1134 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.770 ns/day, 5.031 hours/ns, 55.208 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.808     | 17.808     | 17.808     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10175    | 0.10175    | 0.10175    |   0.0 |  0.56
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1913     | 0.1913     | 0.1913     |   0.0 |  1.06
Other   |            | 0.01213    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150745 ave 150745 max 150745 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150745
Ave neighs/atom = 75.3725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13606.988   -13606.988   -13681.203   -13681.203    287.21679    287.21679    31485.035    31485.035   -2361.5506   -2361.5506 
    5000   -13610.497   -13610.497   -13687.549   -13687.549    298.20058    298.20058    31492.226    31492.226   -4027.5551   -4027.5551 
Loop time of 16.8434 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.130 ns/day, 4.679 hours/ns, 59.370 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.637     | 16.637     | 16.637     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05144    | 0.05144    | 0.05144    |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14317    | 0.14317    | 0.14317    |   0.0 |  0.85
Other   |            | 0.01207    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150780 ave 150780 max 150780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150780
Ave neighs/atom = 75.39
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 = 289.945550139288, Press = 255.546417477791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13610.497   -13610.497   -13687.549   -13687.549    298.20058    298.20058    31492.226    31492.226   -4027.5551   -4027.5551 
    6000   -13606.654   -13606.654   -13682.343   -13682.343    292.92468    292.92468    31519.138    31519.138   -5371.4121   -5371.4121 
Loop time of 16.9939 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.084 ns/day, 4.721 hours/ns, 58.845 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.764     | 16.764     | 16.764     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051422   | 0.051422   | 0.051422   |   0.0 |  0.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16606    | 0.16606    | 0.16606    |   0.0 |  0.98
Other   |            | 0.01188    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150550 ave 150550 max 150550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150550
Ave neighs/atom = 75.275
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 = 291.748915304344, Press = 54.846550109639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13606.654   -13606.654   -13682.343   -13682.343    292.92468    292.92468    31519.138    31519.138   -5371.4121   -5371.4121 
    7000   -13608.594   -13608.594   -13678.569   -13678.569    270.81173    270.81173    31467.237    31467.237    334.48884    334.48884 
Loop time of 18.0332 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.009 hours/ns, 55.453 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.816     | 17.816     | 17.816     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031604   | 0.031604   | 0.031604   |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17362    | 0.17362    | 0.17362    |   0.0 |  0.96
Other   |            | 0.01189    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150102 ave 150102 max 150102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150102
Ave neighs/atom = 75.051
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 = 292.337491187903, Press = 25.5955458605457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13608.594   -13608.594   -13678.569   -13678.569    270.81173    270.81173    31467.237    31467.237    334.48884    334.48884 
    8000   -13608.266   -13608.266   -13686.724   -13686.724    303.63964    303.63964    31435.937    31435.937    1336.9797    1336.9797 
Loop time of 17.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.048 ns/day, 4.754 hours/ns, 58.425 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.931     | 16.931     | 16.931     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03147    | 0.03147    | 0.03147    |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14168    | 0.14168    | 0.14168    |   0.0 |  0.83
Other   |            | 0.01206    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150987 ave 150987 max 150987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150987
Ave neighs/atom = 75.4935
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 = 292.676407521182, Press = 6.50565387364205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13608.266   -13608.266   -13686.724   -13686.724    303.63964    303.63964    31435.937    31435.937    1336.9797    1336.9797 
    9000   -13607.729   -13607.729   -13685.657   -13685.657    301.59012    301.59012    31434.826    31434.826    1901.2284    1901.2284 
Loop time of 16.7446 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.160 ns/day, 4.651 hours/ns, 59.721 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.474     | 16.474     | 16.474     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051383   | 0.051383   | 0.051383   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18757    | 0.18757    | 0.18757    |   0.0 |  1.12
Other   |            | 0.03208    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151447 ave 151447 max 151447 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151447
Ave neighs/atom = 75.7235
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 = 293.488952615893, Press = 19.9529383158242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13607.729   -13607.729   -13685.657   -13685.657    301.59012    301.59012    31434.826    31434.826    1901.2284    1901.2284 
   10000   -13607.079   -13607.079   -13681.761   -13681.761    289.02708    289.02708    31462.785    31462.785   -228.78137   -228.78137 
Loop time of 16.965 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.093 ns/day, 4.712 hours/ns, 58.945 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.734     | 16.734     | 16.734     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03136    | 0.03136    | 0.03136    |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16768    | 0.16768    | 0.16768    |   0.0 |  0.99
Other   |            | 0.03207    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151413 ave 151413 max 151413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151413
Ave neighs/atom = 75.7065
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 = 293.271876940982, Press = 13.7925913421003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13607.079   -13607.079   -13681.761   -13681.761    289.02708    289.02708    31462.785    31462.785   -228.78137   -228.78137 
   11000   -13611.963   -13611.963   -13685.423   -13685.423    284.29999    284.29999    31419.451    31419.451    2975.7074    2975.7074 
Loop time of 16.7383 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.162 ns/day, 4.650 hours/ns, 59.743 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.468     | 16.468     | 16.468     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051091   | 0.051091   | 0.051091   |   0.0 |  0.31
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18694    | 0.18694    | 0.18694    |   0.0 |  1.12
Other   |            | 0.03187    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151040 ave 151040 max 151040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151040
Ave neighs/atom = 75.52
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 = 293.016725584985, Press = 9.75234751623089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13611.963   -13611.963   -13685.423   -13685.423    284.29999    284.29999    31419.451    31419.451    2975.7074    2975.7074 
   12000   -13607.968   -13607.968   -13681.994   -13681.994    286.48724    286.48724    31469.721    31469.721   -1097.3434   -1097.3434 
Loop time of 16.4946 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.238 ns/day, 4.582 hours/ns, 60.626 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.315     | 16.315     | 16.315     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031141   | 0.031141   | 0.031141   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13702    | 0.13702    | 0.13702    |   0.0 |  0.83
Other   |            | 0.01192    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151655 ave 151655 max 151655 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151655
Ave neighs/atom = 75.8275
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 = 292.667055814673, Press = 7.67524315710283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13607.968   -13607.968   -13681.994   -13681.994    286.48724    286.48724    31469.721    31469.721   -1097.3434   -1097.3434 
   13000   -13612.095   -13612.095   -13686.095   -13686.095    286.38508    286.38508    31444.346    31444.346    660.92517    660.92517 
Loop time of 16.6855 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.178 ns/day, 4.635 hours/ns, 59.932 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.434     | 16.434     | 16.434     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071244   | 0.071244   | 0.071244   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12831    | 0.12831    | 0.12831    |   0.0 |  0.77
Other   |            | 0.05194    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150934 ave 150934 max 150934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150934
Ave neighs/atom = 75.467
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 = 292.528389163688, Press = 6.73960911699037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13612.095   -13612.095   -13686.095   -13686.095    286.38508    286.38508    31444.346    31444.346    660.92517    660.92517 
   14000   -13608.912   -13608.912   -13685.457   -13685.457    296.23888    296.23888    31439.477    31439.477    1278.3674    1278.3674 
Loop time of 16.7267 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.165 ns/day, 4.646 hours/ns, 59.785 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.475     | 16.475     | 16.475     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051851   | 0.051851   | 0.051851   |   0.0 |  0.31
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.18789    | 0.18789    | 0.18789    |   0.0 |  1.12
Other   |            | 0.01193    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151299 ave 151299 max 151299 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151299
Ave neighs/atom = 75.6495
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 = 292.5788904217, Press = 5.33560636401347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13608.912   -13608.912   -13685.457   -13685.457    296.23888    296.23888    31439.477    31439.477    1278.3674    1278.3674 
   15000   -13604.859   -13604.859   -13682.239   -13682.239     299.4673     299.4673    31464.845    31464.845    -200.9084    -200.9084 
Loop time of 16.9384 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.101 ns/day, 4.705 hours/ns, 59.038 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.627     | 16.627     | 16.627     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051158   | 0.051158   | 0.051158   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20819    | 0.20819    | 0.20819    |   0.0 |  1.23
Other   |            | 0.05199    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151359 ave 151359 max 151359 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151359
Ave neighs/atom = 75.6795
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 = 292.770779844297, Press = -0.5214954616192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13604.859   -13604.859   -13682.239   -13682.239     299.4673     299.4673    31464.845    31464.845    -200.9084    -200.9084 
   16000   -13609.262   -13609.262   -13683.525   -13683.525    287.40599    287.40599    31473.437    31473.437   -1297.2365   -1297.2365 
Loop time of 16.8206 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.137 ns/day, 4.672 hours/ns, 59.451 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.59      | 16.59      | 16.59      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051261   | 0.051261   | 0.051261   |   0.0 |  0.30
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14709    | 0.14709    | 0.14709    |   0.0 |  0.87
Other   |            | 0.03182    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150927 ave 150927 max 150927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150927
Ave neighs/atom = 75.4635
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 = 292.938367588297, Press = 9.25860804286813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13609.262   -13609.262   -13683.525   -13683.525    287.40599    287.40599    31473.437    31473.437   -1297.2365   -1297.2365 
   17000   -13608.075   -13608.075   -13684.309   -13684.309    295.03253    295.03253    31462.553    31462.553   -487.72598   -487.72598 
Loop time of 16.7897 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.146 ns/day, 4.664 hours/ns, 59.560 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.539     | 16.539     | 16.539     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071417   | 0.071417   | 0.071417   |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16756    | 0.16756    | 0.16756    |   0.0 |  1.00
Other   |            | 0.01201    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150815 ave 150815 max 150815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150815
Ave neighs/atom = 75.4075
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 = 292.952418112141, Press = 4.88893811482848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13608.075   -13608.075   -13684.309   -13684.309    295.03253    295.03253    31462.553    31462.553   -487.72598   -487.72598 
   18000   -13611.282   -13611.282   -13684.485   -13684.485    283.30181    283.30181     31447.08     31447.08    526.24133    526.24133 
Loop time of 16.6062 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.203 ns/day, 4.613 hours/ns, 60.218 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.295     | 16.295     | 16.295     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091475   | 0.091475   | 0.091475   |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18774    | 0.18774    | 0.18774    |   0.0 |  1.13
Other   |            | 0.03197    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151053 ave 151053 max 151053 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151053
Ave neighs/atom = 75.5265
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 = 292.922908379583, Press = 1.87000629649963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13611.282   -13611.282   -13684.485   -13684.485    283.30181    283.30181     31447.08     31447.08    526.24133    526.24133 
   19000   -13608.125   -13608.125    -13683.03    -13683.03    289.89159    289.89159    31448.183    31448.183    980.95029    980.95029 
Loop time of 16.6685 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.183 ns/day, 4.630 hours/ns, 59.993 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.457     | 16.457     | 16.457     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071598   | 0.071598   | 0.071598   |   0.0 |  0.43
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10809    | 0.10809    | 0.10809    |   0.0 |  0.65
Other   |            | 0.03206    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151311 ave 151311 max 151311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151311
Ave neighs/atom = 75.6555
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 = 292.919450123037, Press = 7.34424032770757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13608.125   -13608.125    -13683.03    -13683.03    289.89159    289.89159    31448.183    31448.183    980.95029    980.95029 
   20000   -13608.259   -13608.259   -13683.251   -13683.251    290.22421    290.22421    31417.056    31417.056    3691.5239    3691.5239 
Loop time of 16.5489 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.221 ns/day, 4.597 hours/ns, 60.427 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.248     | 16.248     | 16.248     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07132    | 0.07132    | 0.07132    |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21714    | 0.21714    | 0.21714    |   0.0 |  1.31
Other   |            | 0.01189    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151208 ave 151208 max 151208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151208
Ave neighs/atom = 75.604
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 = 292.94535223945, Press = 7.4171017722813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13608.259   -13608.259   -13683.251   -13683.251    290.22421    290.22421    31417.056    31417.056    3691.5239    3691.5239 
   21000   -13609.104   -13609.104   -13686.565   -13686.565    299.78032    299.78032     31457.64     31457.64    -704.3449    -704.3449 
Loop time of 16.3019 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.300 ns/day, 4.528 hours/ns, 61.343 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.032     | 16.032     | 16.032     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07113    | 0.07113    | 0.07113    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18668    | 0.18668    | 0.18668    |   0.0 |  1.15
Other   |            | 0.01193    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151808 ave 151808 max 151808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151808
Ave neighs/atom = 75.904
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 = 292.932452672623, Press = 5.66984295882192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13609.104   -13609.104   -13686.565   -13686.565    299.78032    299.78032     31457.64     31457.64    -704.3449    -704.3449 
   22000   -13604.476   -13604.476   -13682.167   -13682.167    300.67399    300.67399    31449.953    31449.953    919.24832    919.24832 
Loop time of 16.7354 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.163 ns/day, 4.649 hours/ns, 59.753 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.545     | 16.545     | 16.545     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031379   | 0.031379   | 0.031379   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1269     | 0.1269     | 0.1269     |   0.0 |  0.76
Other   |            | 0.03184    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151110 ave 151110 max 151110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151110
Ave neighs/atom = 75.555
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 = 293.109811542815, Press = 1.32371455714725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13604.476   -13604.476   -13682.167   -13682.167    300.67399    300.67399    31449.953    31449.953    919.24832    919.24832 
   23000   -13607.253   -13607.253    -13684.39    -13684.39      298.529      298.529    31441.188    31441.188    1322.4411    1322.4411 
Loop time of 14.5289 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.947 ns/day, 4.036 hours/ns, 68.828 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.259     | 14.259     | 14.259     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031413   | 0.031413   | 0.031413   |   0.0 |  0.22
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18683    | 0.18683    | 0.18683    |   0.0 |  1.29
Other   |            | 0.05194    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151148 ave 151148 max 151148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151148
Ave neighs/atom = 75.574
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 = 293.097906921088, Press = 4.90647684186226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13607.253   -13607.253    -13684.39    -13684.39      298.529      298.529    31441.188    31441.188    1322.4411    1322.4411 
   24000   -13610.099   -13610.099   -13684.191   -13684.191      286.745      286.745    31445.522    31445.522    818.73577    818.73577 
Loop time of 15.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.647 ns/day, 4.250 hours/ns, 65.355 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.032     | 15.032     | 15.032     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051199   | 0.051199   | 0.051199   |   0.0 |  0.33
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.20628    | 0.20628    | 0.20628    |   0.0 |  1.35
Other   |            | 0.01184    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151380 ave 151380 max 151380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151380
Ave neighs/atom = 75.69
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 = 293.168351738323, Press = 2.9049696752632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13610.099   -13610.099   -13684.191   -13684.191      286.745      286.745    31445.522    31445.522    818.73577    818.73577 
   25000    -13605.39    -13605.39   -13685.717   -13685.717    310.87307    310.87307    31469.109    31469.109    -1281.347    -1281.347 
Loop time of 16.1981 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.334 ns/day, 4.499 hours/ns, 61.736 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.988     | 15.988     | 15.988     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031366   | 0.031366   | 0.031366   |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.16662    | 0.16662    | 0.16662    |   0.0 |  1.03
Other   |            | 0.01199    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151314 ave 151314 max 151314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151314
Ave neighs/atom = 75.657
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 = 293.193330924202, Press = 2.77674771747896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13605.39    -13605.39   -13685.717   -13685.717    310.87307    310.87307    31469.109    31469.109    -1281.347    -1281.347 
   26000   -13609.871   -13609.871   -13682.895   -13682.895    282.61057    282.61057    31485.877    31485.877   -2494.6226   -2494.6226 
Loop time of 15.6568 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.518 ns/day, 4.349 hours/ns, 63.870 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.406     | 15.406     | 15.406     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051683   | 0.051683   | 0.051683   |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14699    | 0.14699    | 0.14699    |   0.0 |  0.94
Other   |            | 0.05207    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150968 ave 150968 max 150968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150968
Ave neighs/atom = 75.484
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 = 293.276090784654, Press = 1.81288758075849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13609.871   -13609.871   -13682.895   -13682.895    282.61057    282.61057    31485.877    31485.877   -2494.6226   -2494.6226 
   27000   -13605.382   -13605.382   -13683.411   -13683.411    301.97887    301.97887     31479.32     31479.32   -2120.9499   -2120.9499 
Loop time of 14.7408 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.861 ns/day, 4.095 hours/ns, 67.839 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.49      | 14.49      | 14.49      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091742   | 0.091742   | 0.091742   |   0.0 |  0.62
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.1469     | 0.1469     | 0.1469     |   0.0 |  1.00
Other   |            | 0.01184    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150742 ave 150742 max 150742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150742
Ave neighs/atom = 75.371
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
31455.6420998253

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0