# 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 5.429401934146881*${_u_distance}
variable latticeconst_converted equal 5.429401934146881*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42940193414688
Lattice spacing in x,y,z = 5.4294 5.4294 5.4294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.294 54.294 54.294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000864029 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160050.11109082    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160050.11109082*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160050.11109082 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -36716.22    -36716.22   -37040.002   -37040.002       313.15       313.15    160050.11    160050.11    2160.7984    2160.7984 
    1000   -36362.322   -36362.322    -36687.26    -36687.26    314.26733    314.26733    161050.55    161050.55    578.72585    578.72585 
Loop time of 136.375 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.882 hours/ns, 7.333 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.65     | 135.65     | 135.65     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096168   | 0.096168   | 0.096168   |   0.0 |  0.07
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.5698     | 0.5698     | 0.5698     |   0.0 |  0.42
Other   |            | 0.05724    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36362.322   -36362.322    -36687.26    -36687.26    314.26733    314.26733    161050.55    161050.55    578.72585    578.72585 
    2000   -36396.643   -36396.643   -36718.917   -36718.917    311.69217    311.69217    161106.85    161106.85   -279.05383   -279.05383 
Loop time of 147.947 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.584 ns/day, 41.096 hours/ns, 6.759 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.3      | 147.3      | 147.3      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056989   | 0.056989   | 0.056989   |   0.0 |  0.04
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.49493    | 0.49493    | 0.49493    |   0.0 |  0.33
Other   |            | 0.09764    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272514 ave 272514 max 272514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272514
Ave neighs/atom = 34.0643
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36396.643   -36396.643   -36718.917   -36718.917    311.69217    311.69217    161106.85    161106.85   -279.05383   -279.05383 
    3000   -36379.754   -36379.754   -36713.101   -36713.101    322.40099    322.40099    161157.01    161157.01   -434.58826   -434.58826 
Loop time of 144.289 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.080 hours/ns, 6.931 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.65     | 143.65     | 143.65     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11745    | 0.11745    | 0.11745    |   0.0 |  0.08
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.48663    | 0.48663    | 0.48663    |   0.0 |  0.34
Other   |            | 0.03796    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272334 ave 272334 max 272334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272334
Ave neighs/atom = 34.0418
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36379.754   -36379.754   -36713.101   -36713.101    322.40099    322.40099    161157.01    161157.01   -434.58826   -434.58826 
    4000   -36387.548   -36387.548   -36707.658   -36707.658    309.59934    309.59934    161103.96    161103.96   -89.787258   -89.787258 
Loop time of 155.615 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.555 ns/day, 43.226 hours/ns, 6.426 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    | 154.8      | 154.8      | 154.8      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1376     | 0.1376     | 0.1376     |   0.0 |  0.09
Output  | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 |   0.0 |  0.00
Modify  | 0.61761    | 0.61761    | 0.61761    |   0.0 |  0.40
Other   |            | 0.05823    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272338 ave 272338 max 272338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272338
Ave neighs/atom = 34.0423
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36387.548   -36387.548   -36707.658   -36707.658    309.59934    309.59934    161103.96    161103.96   -89.787258   -89.787258 
    5000   -36387.068   -36387.068   -36704.458   -36704.458    306.96745    306.96745    161019.51    161019.51    489.77123    489.77123 
Loop time of 154.186 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.560 ns/day, 42.829 hours/ns, 6.486 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.37     | 153.37     | 153.37     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076783   | 0.076783   | 0.076783   |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.67752    | 0.67752    | 0.67752    |   0.0 |  0.44
Other   |            | 0.05781    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272426 ave 272426 max 272426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272426
Ave neighs/atom = 34.0532
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 = 313.593084993538, Press = -313.673159853777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36387.068   -36387.068   -36704.458   -36704.458    306.96745    306.96745    161019.51    161019.51    489.77123    489.77123 
    6000   -36381.781   -36381.781   -36703.959   -36703.959     311.5986     311.5986    160921.85    160921.85    1198.6319    1198.6319 
Loop time of 142.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.498 hours/ns, 7.033 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.55     | 141.55     | 141.55     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077776   | 0.077776   | 0.077776   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47629    | 0.47629    | 0.47629    |   0.0 |  0.33
Other   |            | 0.08529    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272416 ave 272416 max 272416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272416
Ave neighs/atom = 34.052
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 = 312.762748958103, Press = -9.30619459845025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36381.781   -36381.781   -36703.959   -36703.959     311.5986     311.5986    160921.85    160921.85    1198.6319    1198.6319 
    7000    -36390.88    -36390.88   -36723.006   -36723.006    321.21991    321.21991    161028.46    161028.46    266.11666    266.11666 
Loop time of 183.125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.472 ns/day, 50.868 hours/ns, 5.461 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.22     | 182.22     | 182.22     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17553    | 0.17553    | 0.17553    |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.65419    | 0.65419    | 0.65419    |   0.0 |  0.36
Other   |            | 0.07578    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272418 ave 272418 max 272418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272418
Ave neighs/atom = 34.0523
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 = 313.102027814579, Press = 3.50831096702304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -36390.88    -36390.88   -36723.006   -36723.006    321.21991    321.21991    161028.46    161028.46    266.11666    266.11666 
    8000   -36380.221   -36380.221     -36710.8     -36710.8     319.7241     319.7241    161143.07    161143.07   -340.04512   -340.04512 
Loop time of 188.106 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.459 ns/day, 52.252 hours/ns, 5.316 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.27     | 187.27     | 187.27     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1142     | 0.1142     | 0.1142     |   0.0 |  0.06
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.67137    | 0.67137    | 0.67137    |   0.0 |  0.36
Other   |            | 0.04574    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272360 ave 272360 max 272360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272360
Ave neighs/atom = 34.045
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 = 313.081446741728, Press = -2.97863064910944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36380.221   -36380.221     -36710.8     -36710.8     319.7241     319.7241    161143.07    161143.07   -340.04512   -340.04512 
    9000   -36390.884   -36390.884   -36710.529   -36710.529    309.14917    309.14917    161129.88    161129.88   -313.05459   -313.05459 
Loop time of 186.898 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.916 hours/ns, 5.350 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.96     | 185.96     | 185.96     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13555    | 0.13555    | 0.13555    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.71091    | 0.71091    | 0.71091    |   0.0 |  0.38
Other   |            | 0.09674    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272362 ave 272362 max 272362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272362
Ave neighs/atom = 34.0453
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 = 313.058000767449, Press = -4.52366850543061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36390.884   -36390.884   -36710.529   -36710.529    309.14917    309.14917    161129.88    161129.88   -313.05459   -313.05459 
   10000   -36382.747   -36382.747     -36711.9     -36711.9    318.34442    318.34442    161123.81    161123.81   -239.44533   -239.44533 
Loop time of 183.315 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.471 ns/day, 50.921 hours/ns, 5.455 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.45     | 182.45     | 182.45     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054725   | 0.054725   | 0.054725   |   0.0 |  0.03
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.71661    | 0.71661    | 0.71661    |   0.0 |  0.39
Other   |            | 0.09664    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272420 ave 272420 max 272420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272420
Ave neighs/atom = 34.0525
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 = 313.126284508794, Press = -5.40460106088562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36382.747   -36382.747     -36711.9     -36711.9    318.34442    318.34442    161123.81    161123.81   -239.44533   -239.44533 
   11000   -36385.479   -36385.479   -36700.351   -36700.351    304.53296    304.53296    161039.79    161039.79    401.71471    401.71471 
Loop time of 179.434 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.482 ns/day, 49.843 hours/ns, 5.573 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.54     | 178.54     | 178.54     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12272    | 0.12272    | 0.12272    |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.69478    | 0.69478    | 0.69478    |   0.0 |  0.39
Other   |            | 0.07676    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272376 ave 272376 max 272376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272376
Ave neighs/atom = 34.047
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 = 313.10700091245, Press = -4.53019849902378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36385.479   -36385.479   -36700.351   -36700.351    304.53296    304.53296    161039.79    161039.79    401.71471    401.71471 
   12000    -36385.61    -36385.61   -36710.513   -36710.513    314.23473    314.23473    160956.14    160956.14    890.70981    890.70981 
Loop time of 170.302 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.507 ns/day, 47.306 hours/ns, 5.872 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.44     | 169.44     | 169.44     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11551    | 0.11551    | 0.11551    |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.64119    | 0.64119    | 0.64119    |   0.0 |  0.38
Other   |            | 0.1082     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272446 ave 272446 max 272446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272446
Ave neighs/atom = 34.0558
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 = 313.170499958618, Press = -1.70912021813679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36385.61    -36385.61   -36710.513   -36710.513    314.23473    314.23473    160956.14    160956.14    890.70981    890.70981 
   13000   -36379.058   -36379.058   -36709.839   -36709.839    319.91877    319.91877    161048.76    161048.76    315.41525    315.41525 
Loop time of 167.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.605 hours/ns, 5.960 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.05     | 167.05     | 167.05     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11989    | 0.11989    | 0.11989    |   0.0 |  0.07
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.5472     | 0.5472     | 0.5472     |   0.0 |  0.33
Other   |            | 0.05752    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272498 ave 272498 max 272498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272498
Ave neighs/atom = 34.0622
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 = 313.214447922003, Press = 0.65286981148437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36379.058   -36379.058   -36709.839   -36709.839    319.91877    319.91877    161048.76    161048.76    315.41525    315.41525 
   14000   -36389.455   -36389.455   -36713.632   -36713.632    313.53157    313.53157    161161.14    161161.14   -533.15297   -533.15297 
Loop time of 160.789 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.537 ns/day, 44.664 hours/ns, 6.219 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.97     | 159.97     | 159.97     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15662    | 0.15662    | 0.15662    |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58401    | 0.58401    | 0.58401    |   0.0 |  0.36
Other   |            | 0.07769    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272448 ave 272448 max 272448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272448
Ave neighs/atom = 34.056
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 = 313.209019931711, Press = -0.315373570418612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36389.455   -36389.455   -36713.632   -36713.632    313.53157    313.53157    161161.14    161161.14   -533.15297   -533.15297 
   15000    -36388.97    -36388.97   -36706.899   -36706.899      307.489      307.489    161184.01    161184.01   -654.43708   -654.43708 
Loop time of 165.413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.948 hours/ns, 6.045 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.48     | 164.48     | 164.48     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19715    | 0.19715    | 0.19715    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.69445    | 0.69445    | 0.69445    |   0.0 |  0.42
Other   |            | 0.03737    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272378 ave 272378 max 272378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272378
Ave neighs/atom = 34.0472
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 = 312.991903656996, Press = -2.2995162937818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36388.97    -36388.97   -36706.899   -36706.899      307.489      307.489    161184.01    161184.01   -654.43708   -654.43708 
   16000   -36387.176   -36387.176   -36715.532   -36715.532    317.57321    317.57321    161109.11    161109.11   -199.35234   -199.35234 
Loop time of 199.079 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.434 ns/day, 55.300 hours/ns, 5.023 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.35     | 198.35     | 198.35     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11412    | 0.11412    | 0.11412    |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.55616    | 0.55616    | 0.55616    |   0.0 |  0.28
Other   |            | 0.05584    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272366 ave 272366 max 272366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272366
Ave neighs/atom = 34.0457
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 = 312.983354381806, Press = -3.13839240462243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36387.176   -36387.176   -36715.532   -36715.532    317.57321    317.57321    161109.11    161109.11   -199.35234   -199.35234 
   17000    -36379.41    -36379.41   -36713.035   -36713.035    322.66928    322.66928    161028.32    161028.32    431.30216    431.30216 
Loop time of 188.541 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.372 hours/ns, 5.304 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.73     | 187.73     | 187.73     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13424    | 0.13424    | 0.13424    |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.61831    | 0.61831    | 0.61831    |   0.0 |  0.33
Other   |            | 0.05577    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272334 ave 272334 max 272334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272334
Ave neighs/atom = 34.0418
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 = 312.958886307421, Press = -2.39443257368398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -36379.41    -36379.41   -36713.035   -36713.035    322.66928    322.66928    161028.32    161028.32    431.30216    431.30216 
   18000   -36386.255   -36386.255   -36706.833   -36706.833    310.05127    310.05127    160987.15    160987.15    702.79411    702.79411 
Loop time of 181.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.518 hours/ns, 5.499 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.25     | 181.25     | 181.25     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13731    | 0.13731    | 0.13731    |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39974    | 0.39974    | 0.39974    |   0.0 |  0.22
Other   |            | 0.0762     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272380 ave 272380 max 272380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272380
Ave neighs/atom = 34.0475
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 = 313.00111696024, Press = -0.978069055123291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36386.255   -36386.255   -36706.833   -36706.833    310.05127    310.05127    160987.15    160987.15    702.79411    702.79411 
   19000    -36384.31    -36384.31   -36705.764   -36705.764      310.899      310.899    161062.79    161062.79    213.46398    213.46398 
Loop time of 189.981 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.455 ns/day, 52.772 hours/ns, 5.264 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.92     | 188.92     | 188.92     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13551    | 0.13551    | 0.13551    |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.85043    | 0.85043    | 0.85043    |   0.0 |  0.45
Other   |            | 0.07648    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272416 ave 272416 max 272416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272416
Ave neighs/atom = 34.052
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
161088.799006103

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0