# 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 3.140962809324265*${_u_distance}
variable latticeconst_converted equal 3.140962809324265*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14096280932426
Lattice spacing in x,y,z = 3.14096 3.14096 3.14096
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000308037 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * 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 30987.6314776899    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 30987.6314776899/(1*1*${_u_distance})
variable      V0_metal equal 30987.6314776899/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 30987.6314776899*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 30987.6314776899 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 11.5437
  ghost atom cutoff = 11.5437
  binsize = 5.77186, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.5437
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13426.69    -13426.69   -13507.605   -13507.605       313.15       313.15    30987.631    30987.631    2789.1127    2789.1127 
    1000   -13346.757   -13346.757   -13426.702   -13426.702    309.39373    309.39373     31129.26     31129.26    1880.8243    1880.8243 
Loop time of 35.3078 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.447 ns/day, 9.808 hours/ns, 28.322 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.987     | 34.987     | 34.987     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1233     | 0.1233     | 0.1233     |   0.0 |  0.35
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.1836     | 0.1836     | 0.1836     |   0.0 |  0.52
Other   |            | 0.01429    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  820000 ave 820000 max 820000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820000
Ave neighs/atom = 410
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13346.757   -13346.757   -13426.702   -13426.702    309.39373    309.39373     31129.26     31129.26    1880.8243    1880.8243 
    2000   -13348.837   -13348.837   -13431.753   -13431.753    320.89334    320.89334     31183.47     31183.47   -2192.6319   -2192.6319 
Loop time of 35.4944 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.434 ns/day, 9.860 hours/ns, 28.173 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.147     | 35.147     | 35.147     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13993    | 0.13993    | 0.13993    |   0.0 |  0.39
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.19371    | 0.19371    | 0.19371    |   0.0 |  0.55
Other   |            | 0.01418    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  816390 ave 816390 max 816390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816390
Ave neighs/atom = 408.195
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13348.837   -13348.837   -13431.753   -13431.753    320.89334    320.89334     31183.47     31183.47   -2192.6319   -2192.6319 
    3000   -13377.539   -13377.539   -13459.792   -13459.792    318.32774    318.32774    31206.868    31206.868   -2075.4466   -2075.4466 
Loop time of 40.7655 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.119 ns/day, 11.324 hours/ns, 24.531 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.245     | 40.245     | 40.245     |   0.0 | 98.72
Neigh   | 0.084397   | 0.084397   | 0.084397   |   0.0 |  0.21
Comm    | 0.17005    | 0.17005    | 0.17005    |   0.0 |  0.42
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.23226    | 0.23226    | 0.23226    |   0.0 |  0.57
Other   |            | 0.03417    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8512 ave 8512 max 8512 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:  815504 ave 815504 max 815504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815504
Ave neighs/atom = 407.752
Neighbor list builds = 2
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13377.539   -13377.539   -13459.792   -13459.792    318.32774    318.32774    31206.868    31206.868   -2075.4466   -2075.4466 
    4000   -13383.264   -13383.264   -13460.025   -13460.025    297.07076    297.07076    31196.513    31196.513    -952.3002    -952.3002 
Loop time of 41.488 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.083 ns/day, 11.524 hours/ns, 24.103 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.044     | 41.044     | 41.044     |   0.0 | 98.93
Neigh   | 0.036192   | 0.036192   | 0.036192   |   0.0 |  0.09
Comm    | 0.10951    | 0.10951    | 0.10951    |   0.0 |  0.26
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.26413    | 0.26413    | 0.26413    |   0.0 |  0.64
Other   |            | 0.03415    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8455 ave 8455 max 8455 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:  816804 ave 816804 max 816804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816804
Ave neighs/atom = 408.402
Neighbor list builds = 1
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13383.264   -13383.264   -13460.025   -13460.025    297.07076    297.07076    31196.513    31196.513    -952.3002    -952.3002 
    5000   -13378.327   -13378.327    -13457.91    -13457.91    307.99484    307.99484    31194.601    31194.601   -176.60802   -176.60802 
Loop time of 46.7473 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.985 hours/ns, 21.392 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.391     | 46.391     | 46.391     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12921    | 0.12921    | 0.12921    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18272    | 0.18272    | 0.18272    |   0.0 |  0.39
Other   |            | 0.04413    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8506 ave 8506 max 8506 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:  816194 ave 816194 max 816194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816194
Ave neighs/atom = 408.097
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 = 312.770206535602, Press = 114.240733631901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13378.327   -13378.327    -13457.91    -13457.91    307.99484    307.99484    31194.601    31194.601   -176.60802   -176.60802 
    6000   -13377.101   -13377.101   -13458.647   -13458.647    315.59242    315.59242    31189.811    31189.811   -99.389142   -99.389142 
Loop time of 47.1748 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.104 hours/ns, 21.198 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.867     | 46.867     | 46.867     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10905    | 0.10905    | 0.10905    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1651     | 0.1651     | 0.1651     |   0.0 |  0.35
Other   |            | 0.03405    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8506 ave 8506 max 8506 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:  816110 ave 816110 max 816110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816110
Ave neighs/atom = 408.055
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 = 312.17029538916, Press = 29.4795193056365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13377.101   -13377.101   -13458.647   -13458.647    315.59242    315.59242    31189.811    31189.811   -99.389142   -99.389142 
    7000   -13376.478   -13376.478   -13457.534   -13457.534    313.69655    313.69655    31158.579    31158.579    3424.0661    3424.0661 
Loop time of 46.0566 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.793 hours/ns, 21.712 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.688     | 45.688     | 45.688     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068824   | 0.068824   | 0.068824   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28534    | 0.28534    | 0.28534    |   0.0 |  0.62
Other   |            | 0.01403    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8517 ave 8517 max 8517 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:  816020 ave 816020 max 816020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816020
Ave neighs/atom = 408.01
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 = 313.653965293091, Press = 17.0012844454961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13376.478   -13376.478   -13457.534   -13457.534    313.69655    313.69655    31158.579    31158.579    3424.0661    3424.0661 
    8000   -13373.853   -13373.853   -13454.482   -13454.482    312.04231    312.04231    31160.102    31160.102    3031.6702    3031.6702 
Loop time of 46.2064 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.858     | 45.858     | 45.858     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12899    | 0.12899    | 0.12899    |   0.0 |  0.28
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16549    | 0.16549    | 0.16549    |   0.0 |  0.36
Other   |            | 0.05407    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8505 ave 8505 max 8505 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:  816934 ave 816934 max 816934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816934
Ave neighs/atom = 408.467
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 = 313.989512107598, Press = -3.06598027248672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13373.853   -13373.853   -13454.482   -13454.482    312.04231    312.04231    31160.102    31160.102    3031.6702    3031.6702 
    9000   -13377.265   -13377.265   -13458.428   -13458.428    314.10773    314.10773    31199.829    31199.829   -587.52338   -587.52338 
Loop time of 42.8828 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.015 ns/day, 11.912 hours/ns, 23.319 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.634     | 42.634     | 42.634     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088908   | 0.088908   | 0.088908   |   0.0 |  0.21
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14539    | 0.14539    | 0.14539    |   0.0 |  0.34
Other   |            | 0.01402    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8533 ave 8533 max 8533 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:  815758 ave 815758 max 815758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815758
Ave neighs/atom = 407.879
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 = 313.432019426109, Press = -9.03297720922632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13377.265   -13377.265   -13458.428   -13458.428    314.10773    314.10773    31199.829    31199.829   -587.52338   -587.52338 
   10000   -13380.764   -13380.764   -13460.256   -13460.256    307.64142    307.64142    31210.257    31210.257   -1672.2856   -1672.2856 
Loop time of 40.2563 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.146 ns/day, 11.182 hours/ns, 24.841 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.876     | 39.876     | 39.876     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068743   | 0.068743   | 0.068743   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2979     | 0.2979     | 0.2979     |   0.0 |  0.74
Other   |            | 0.01394    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8487 ave 8487 max 8487 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:  815432 ave 815432 max 815432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815432
Ave neighs/atom = 407.716
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 = 313.503412775711, Press = -3.44084259441569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13380.764   -13380.764   -13460.256   -13460.256    307.64142    307.64142    31210.257    31210.257   -1672.2856   -1672.2856 
   11000   -13375.861   -13375.861   -13459.144   -13459.144    322.31524    322.31524    31203.216    31203.216   -1113.3038   -1113.3038 
Loop time of 37.1008 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.329 ns/day, 10.306 hours/ns, 26.954 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.771     | 36.771     | 36.771     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10899    | 0.10899    | 0.10899    |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16677    | 0.16677    | 0.16677    |   0.0 |  0.45
Other   |            | 0.05402    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8490 ave 8490 max 8490 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:  815408 ave 815408 max 815408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815408
Ave neighs/atom = 407.704
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 = 313.103866177177, Press = 3.51270515815931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13375.861   -13375.861   -13459.144   -13459.144    322.31524    322.31524    31203.216    31203.216   -1113.3038   -1113.3038 
   12000   -13377.291   -13377.291   -13457.995   -13457.995    312.33366    312.33366    31180.336    31180.336    1469.0615    1469.0615 
Loop time of 37.5579 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.300 ns/day, 10.433 hours/ns, 26.626 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.209     | 37.209     | 37.209     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068569   | 0.068569   | 0.068569   |   0.0 |  0.18
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24619    | 0.24619    | 0.24619    |   0.0 |  0.66
Other   |            | 0.03394    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8510 ave 8510 max 8510 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:  814980 ave 814980 max 814980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814980
Ave neighs/atom = 407.49
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 = 313.140594081006, Press = 3.61991169105883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13377.291   -13377.291   -13457.995   -13457.995    312.33366    312.33366    31180.336    31180.336    1469.0615    1469.0615 
   13000   -13380.841   -13380.841   -13459.286   -13459.286    303.59036    303.59036    31158.221    31158.221    3054.1689    3054.1689 
Loop time of 37.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.298 ns/day, 10.443 hours/ns, 26.600 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.165     | 37.165     | 37.165     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19891    | 0.19891    | 0.19891    |   0.0 |  0.53
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21588    | 0.21588    | 0.21588    |   0.0 |  0.57
Other   |            | 0.01397    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8490 ave 8490 max 8490 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:  816160 ave 816160 max 816160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816160
Ave neighs/atom = 408.08
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 = 313.359924171633, Press = -1.54949207874859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13380.841   -13380.841   -13459.286   -13459.286    303.59036    303.59036    31158.221    31158.221    3054.1689    3054.1689 
   14000   -13376.934   -13376.934   -13458.994   -13458.994    317.57949    317.57949    31179.187    31179.187    1235.4044    1235.4044 
Loop time of 35.7763 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.415 ns/day, 9.938 hours/ns, 27.951 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.38      | 35.38      | 35.38      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.36
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23225    | 0.23225    | 0.23225    |   0.0 |  0.65
Other   |            | 0.0357     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8497 ave 8497 max 8497 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:  816826 ave 816826 max 816826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816826
Ave neighs/atom = 408.413
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 = 313.276664419688, Press = -15.8343673299346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13376.934   -13376.934   -13458.994   -13458.994    317.57949    317.57949    31179.187    31179.187    1235.4044    1235.4044 
   15000   -13372.709   -13372.709   -13456.041   -13456.041    322.50286    322.50286    31230.116    31230.116   -2892.9461   -2892.9461 
Loop time of 35.3335 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.445 ns/day, 9.815 hours/ns, 28.302 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.905     | 34.905     | 34.905     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20932    | 0.20932    | 0.20932    |   0.0 |  0.59
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20525    | 0.20525    | 0.20525    |   0.0 |  0.58
Other   |            | 0.014      |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8504 ave 8504 max 8504 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:  815874 ave 815874 max 815874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815874
Ave neighs/atom = 407.937
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 = 313.402977826077, Press = -3.14179706904872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13372.709   -13372.709   -13456.041   -13456.041    322.50286    322.50286    31230.116    31230.116   -2892.9461   -2892.9461 
   16000   -13379.293   -13379.293   -13458.278   -13458.278    305.67951    305.67951    31210.583    31210.583    -1686.384    -1686.384 
Loop time of 36.8727 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.343 ns/day, 10.242 hours/ns, 27.120 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.605     | 36.605     | 36.605     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10856    | 0.10856    | 0.10856    |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14498    | 0.14498    | 0.14498    |   0.0 |  0.39
Other   |            | 0.01394    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8489 ave 8489 max 8489 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:  814596 ave 814596 max 814596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814596
Ave neighs/atom = 407.298
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 = 313.572413482024, Press = 1.97179504406379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13379.293   -13379.293   -13458.278   -13458.278    305.67951    305.67951    31210.583    31210.583    -1686.384    -1686.384 
   17000   -13377.404   -13377.404   -13458.207   -13458.207    312.71469    312.71469    31196.421    31196.421    -190.9266    -190.9266 
Loop time of 37.0917 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.329 ns/day, 10.303 hours/ns, 26.960 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.822     | 36.822     | 36.822     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069121   | 0.069121   | 0.069121   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.39
Other   |            | 0.05426    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8503 ave 8503 max 8503 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:  815038 ave 815038 max 815038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815038
Ave neighs/atom = 407.519
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 = 313.372653988089, Press = 2.41396928349782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13377.404   -13377.404   -13458.207   -13458.207    312.71469    312.71469    31196.421    31196.421    -190.9266    -190.9266 
   18000   -13379.668   -13379.668    -13459.23    -13459.23    307.91329    307.91329    31178.281    31178.281    1393.7659    1393.7659 
Loop time of 36.5912 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.361 ns/day, 10.164 hours/ns, 27.329 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.243     | 36.243     | 36.243     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088979   | 0.088979   | 0.088979   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18504    | 0.18504    | 0.18504    |   0.0 |  0.51
Other   |            | 0.07395    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8505 ave 8505 max 8505 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:  815482 ave 815482 max 815482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815482
Ave neighs/atom = 407.741
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 = 313.254042424836, Press = 0.907020423252566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13379.668   -13379.668    -13459.23    -13459.23    307.91329    307.91329    31178.281    31178.281    1393.7659    1393.7659 
   19000   -13376.943   -13376.943   -13457.894   -13457.894    313.28903    313.28903     31165.16     31165.16    2640.8326    2640.8326 
Loop time of 34.6757 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.492 ns/day, 9.632 hours/ns, 28.839 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    | 34.333     | 34.333     | 34.333     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089165   | 0.089165   | 0.089165   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21913    | 0.21913    | 0.21913    |   0.0 |  0.63
Other   |            | 0.03412    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8489 ave 8489 max 8489 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:  816248 ave 816248 max 816248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816248
Ave neighs/atom = 408.124
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 = 313.241617554351, Press = -2.67757734120668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13376.943   -13376.943   -13457.894   -13457.894    313.28903    313.28903     31165.16     31165.16    2640.8326    2640.8326 
   20000   -13375.335   -13375.335   -13456.915   -13456.915    315.72313    315.72313    31216.909    31216.909    -1842.011    -1842.011 
Loop time of 34.5312 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.502 ns/day, 9.592 hours/ns, 28.959 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.171     | 34.171     | 34.171     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10782    | 0.10782    | 0.10782    |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21829    | 0.21829    | 0.21829    |   0.0 |  0.63
Other   |            | 0.03398    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8503 ave 8503 max 8503 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:  816092 ave 816092 max 816092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816092
Ave neighs/atom = 408.046
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 = 313.25686930044, Press = -3.67267574263949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13375.335   -13375.335   -13456.915   -13456.915    315.72313    315.72313    31216.909    31216.909    -1842.011    -1842.011 
   21000   -13379.252   -13379.252   -13459.335   -13459.335    309.93201    309.93201    31226.928    31226.928   -3119.8632   -3119.8632 
Loop time of 33.9756 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.543 ns/day, 9.438 hours/ns, 29.433 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.423     | 33.423     | 33.423     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18202    | 0.18202    | 0.18202    |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35658    | 0.35658    | 0.35658    |   0.0 |  1.05
Other   |            | 0.01397    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8498 ave 8498 max 8498 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:  814806 ave 814806 max 814806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814806
Ave neighs/atom = 407.403
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31193.5293103254

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0