# 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 3.8900000274181403*${_u_distance}
variable latticeconst_converted equal 3.8900000274181403*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.89000002741814
Lattice spacing in x,y,z = 3.89 3.89 3.89
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9 38.9 38.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000510931 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8702446821    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*1*${_u_distance})
variable      V0_metal equal 58863.8702446821/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8702446821*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8702446821 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15498.806   -15498.806       -15640       -15640       273.15       273.15     58863.87     58863.87    2561.9885    2561.9885 
    1000   -15343.216   -15343.216   -15489.635   -15489.635    283.25852    283.25852     59424.62     59424.62   -706.33653   -706.33653 
Loop time of 13.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.424 ns/day, 3.736 hours/ns, 74.349 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.136     | 13.136     | 13.136     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039114   | 0.039114   | 0.039114   |   0.0 |  0.29
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.23467    | 0.23467    | 0.23467    |   0.0 |  1.74
Other   |            | 0.03973    |            |       |  0.30

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15343.216   -15343.216   -15489.635   -15489.635    283.25852    283.25852     59424.62     59424.62   -706.33653   -706.33653 
    2000   -15356.941   -15356.941   -15501.844   -15501.844    280.32546    280.32546    59344.161    59344.161    631.17341    631.17341 
Loop time of 16.9296 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.103 ns/day, 4.703 hours/ns, 59.068 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    | 16.51      | 16.51      | 16.51      |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060349   | 0.060349   | 0.060349   |   0.0 |  0.36
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33906    | 0.33906    | 0.33906    |   0.0 |  2.00
Other   |            | 0.02003    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438166 ave 438166 max 438166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438166
Ave neighs/atom = 109.541
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15356.941   -15356.941   -15501.844   -15501.844    280.32546    280.32546    59344.161    59344.161    631.17341    631.17341 
    3000   -15349.585   -15349.585   -15494.686   -15494.686    280.70635    280.70635    59425.565    59425.565   -1164.0847   -1164.0847 
Loop time of 14.4406 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.983 ns/day, 4.011 hours/ns, 69.249 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.063     | 14.063     | 14.063     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099489   | 0.099489   | 0.099489   |   0.0 |  0.69
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.24862    | 0.24862    | 0.24862    |   0.0 |  1.72
Other   |            | 0.02986    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440828 ave 440828 max 440828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440828
Ave neighs/atom = 110.207
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15349.585   -15349.585   -15494.686   -15494.686    280.70635    280.70635    59425.565    59425.565   -1164.0847   -1164.0847 
    4000   -15354.064   -15354.064   -15498.505   -15498.505    279.43083    279.43083    59343.733    59343.733    1040.4501    1040.4501 
Loop time of 14.0201 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.163 ns/day, 3.894 hours/ns, 71.326 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.66      | 13.66      | 13.66      |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059943   | 0.059943   | 0.059943   |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.27976    | 0.27976    | 0.27976    |   0.0 |  2.00
Other   |            | 0.0201     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438288 ave 438288 max 438288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438288
Ave neighs/atom = 109.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15354.064   -15354.064   -15498.505   -15498.505    279.43083    279.43083    59343.733    59343.733    1040.4501    1040.4501 
    5000    -15352.68    -15352.68    -15495.61    -15495.61    276.50786    276.50786    59382.425    59382.425   -31.801597   -31.801597 
Loop time of 13.0092 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.641 ns/day, 3.614 hours/ns, 76.869 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.689     | 12.689     | 12.689     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079491   | 0.079491   | 0.079491   |   0.0 |  0.61
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22031    | 0.22031    | 0.22031    |   0.0 |  1.69
Other   |            | 0.01995    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  441416 ave 441416 max 441416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441416
Ave neighs/atom = 110.354
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 = 277.190610721277, Press = -296.361081387179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -15352.68    -15352.68    -15495.61    -15495.61    276.50786    276.50786    59382.425    59382.425   -31.801597   -31.801597 
    6000   -15354.425   -15354.425   -15497.575   -15497.575    276.93336    276.93336    59324.323    59324.323    1733.0263    1733.0263 
Loop time of 14.3868 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.005 ns/day, 3.996 hours/ns, 69.508 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.065     | 14.065     | 14.065     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079511   | 0.079511   | 0.079511   |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20239    | 0.20239    | 0.20239    |   0.0 |  1.41
Other   |            | 0.03985    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  439486 ave 439486 max 439486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439486
Ave neighs/atom = 109.871
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 = 272.779412057255, Press = 9.87931754163467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15354.425   -15354.425   -15497.575   -15497.575    276.93336    276.93336    59324.323    59324.323    1733.0263    1733.0263 
    7000   -15353.213   -15353.213   -15496.348   -15496.348    276.90424    276.90424    59387.242    59387.242   -226.95001   -226.95001 
Loop time of 15.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.758 ns/day, 4.168 hours/ns, 66.645 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.634     | 14.634     | 14.634     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059278   | 0.059278   | 0.059278   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29159    | 0.29159    | 0.29159    |   0.0 |  1.94
Other   |            | 0.01981    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  441350 ave 441350 max 441350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441350
Ave neighs/atom = 110.338
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 = 273.152925461523, Press = -15.9907820081566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15353.213   -15353.213   -15496.348   -15496.348    276.90424    276.90424    59387.242    59387.242   -226.95001   -226.95001 
    8000   -15355.654   -15355.654   -15496.511   -15496.511    272.49854    272.49854      59355.8      59355.8    693.82674    693.82674 
Loop time of 13.3121 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.490 ns/day, 3.698 hours/ns, 75.120 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.959     | 12.959     | 12.959     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069842   | 0.069842   | 0.069842   |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25323    | 0.25323    | 0.25323    |   0.0 |  1.90
Other   |            | 0.02982    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  439302 ave 439302 max 439302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439302
Ave neighs/atom = 109.826
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 = 273.13854789763, Press = 0.592956013064564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15355.654   -15355.654   -15496.511   -15496.511    272.49854    272.49854      59355.8      59355.8    693.82674    693.82674 
    9000   -15352.628   -15352.628   -15496.303   -15496.303    277.94945    277.94945    59418.562    59418.562    -1248.684    -1248.684 
Loop time of 14.6508 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.897 ns/day, 4.070 hours/ns, 68.256 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.289     | 14.289     | 14.289     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079402   | 0.079402   | 0.079402   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26271    | 0.26271    | 0.26271    |   0.0 |  1.79
Other   |            | 0.01986    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440632 ave 440632 max 440632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440632
Ave neighs/atom = 110.158
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 = 273.21257016863, Press = -5.62867089367008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15352.628   -15352.628   -15496.303   -15496.303    277.94945    277.94945    59418.562    59418.562    -1248.684    -1248.684 
   10000   -15356.501   -15356.501   -15498.429   -15498.429    274.57111    274.57111    59352.537    59352.537    655.34315    655.34315 
Loop time of 17.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.864 ns/day, 4.934 hours/ns, 56.300 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.377     | 17.377     | 17.377     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10037    | 0.10037    | 0.10037    |   0.0 |  0.57
Output  | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 |   0.0 |  0.00
Modify  | 0.2645     | 0.2645     | 0.2645     |   0.0 |  1.49
Other   |            | 0.01999    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438122 ave 438122 max 438122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438122
Ave neighs/atom = 109.531
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 = 273.058442428611, Press = 7.5702095214385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15356.501   -15356.501   -15498.429   -15498.429    274.57111    274.57111    59352.537    59352.537    655.34315    655.34315 
   11000   -15355.999   -15355.999   -15494.699   -15494.699    268.32416    268.32416    59360.928    59360.928    692.29027    692.29027 
Loop time of 17.9933 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.802 ns/day, 4.998 hours/ns, 55.576 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    | 17.438     | 17.438     | 17.438     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15015    | 0.15015    | 0.15015    |   0.0 |  0.83
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34508    | 0.34508    | 0.34508    |   0.0 |  1.92
Other   |            | 0.0601     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440568 ave 440568 max 440568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440568
Ave neighs/atom = 110.142
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 = 273.178206236006, Press = -9.81342089964601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15355.999   -15355.999   -15494.699   -15494.699    268.32416    268.32416    59360.928    59360.928    692.29027    692.29027 
   12000    -15356.87    -15356.87   -15497.359   -15497.359    271.78592    271.78592    59366.965    59366.965    330.74684    330.74684 
Loop time of 21.7502 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.972 ns/day, 6.042 hours/ns, 45.977 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.272     | 21.272     | 21.272     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099634   | 0.099634   | 0.099634   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33806    | 0.33806    | 0.33806    |   0.0 |  1.55
Other   |            | 0.04025    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440160 ave 440160 max 440160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440160
Ave neighs/atom = 110.04
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 = 273.147409843503, Press = 1.38642070646704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15356.87    -15356.87   -15497.359   -15497.359    271.78592    271.78592    59366.965    59366.965    330.74684    330.74684 
   13000   -15354.372   -15354.372   -15495.618   -15495.618    273.24987    273.24987    59380.506    59380.506    16.415375    16.415375 
Loop time of 21.2494 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.066 ns/day, 5.903 hours/ns, 47.060 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.752     | 20.752     | 20.752     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10389    | 0.10389    | 0.10389    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35211    | 0.35211    | 0.35211    |   0.0 |  1.66
Other   |            | 0.04126    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440536 ave 440536 max 440536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440536
Ave neighs/atom = 110.134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.178317765638, Press = -1.94065629004057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15354.372   -15354.372   -15495.618   -15495.618    273.24987    273.24987    59380.506    59380.506    16.415375    16.415375 
   14000   -15353.183   -15353.183   -15494.139   -15494.139    272.68923    272.68923    59435.303    59435.303   -1671.5875   -1671.5875 
Loop time of 21.6754 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.986 ns/day, 6.021 hours/ns, 46.135 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.113     | 21.113     | 21.113     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18186    | 0.18186    | 0.18186    |   0.0 |  0.84
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33958    | 0.33958    | 0.33958    |   0.0 |  1.57
Other   |            | 0.041      |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  439548 ave 439548 max 439548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439548
Ave neighs/atom = 109.887
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 = 273.104654438272, Press = 1.05643710800041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15353.183   -15353.183   -15494.139   -15494.139    272.68923    272.68923    59435.303    59435.303   -1671.5875   -1671.5875 
   15000    -15357.14    -15357.14   -15496.362   -15496.362    269.33526    269.33526    59353.403    59353.403    798.98132    798.98132 
Loop time of 19.8676 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.349 ns/day, 5.519 hours/ns, 50.333 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    | 19.406     | 19.406     | 19.406     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040225   | 0.040225   | 0.040225   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38052    | 0.38052    | 0.38052    |   0.0 |  1.92
Other   |            | 0.04039    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438440 ave 438440 max 438440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438440
Ave neighs/atom = 109.61
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 = 273.118289791332, Press = -3.37945759290043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -15357.14    -15357.14   -15496.362   -15496.362    269.33526    269.33526    59353.403    59353.403    798.98132    798.98132 
   16000   -15353.844   -15353.844   -15494.056   -15494.056    271.25019    271.25019    59409.229    59409.229   -759.27481   -759.27481 
Loop time of 19.6336 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.401 ns/day, 5.454 hours/ns, 50.933 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.058     | 19.058     | 19.058     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079667   | 0.079667   | 0.079667   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43576    | 0.43576    | 0.43576    |   0.0 |  2.22
Other   |            | 0.05999    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440402 ave 440402 max 440402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440402
Ave neighs/atom = 110.1
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 = 272.99701013342, Press = -1.09153740562627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15353.844   -15353.844   -15494.056   -15494.056    271.25019    271.25019    59409.229    59409.229   -759.27481   -759.27481 
   17000   -15356.079   -15356.079   -15496.915   -15496.915    272.45618    272.45618    59362.502    59362.502    523.21928    523.21928 
Loop time of 19.7195 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.381 ns/day, 5.478 hours/ns, 50.711 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    | 19.262     | 19.262     | 19.262     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059798   | 0.059798   | 0.059798   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3349     | 0.3349     | 0.3349     |   0.0 |  1.70
Other   |            | 0.06228    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438836 ave 438836 max 438836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438836
Ave neighs/atom = 109.709
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 = 273.004931519575, Press = -2.8809603801818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15356.079   -15356.079   -15496.915   -15496.915    272.45618    272.45618    59362.502    59362.502    523.21928    523.21928 
   18000   -15352.836   -15352.836   -15496.006   -15496.006    276.97102    276.97102    59394.368    59394.368   -403.88878   -403.88878 
Loop time of 17.9973 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.801 ns/day, 4.999 hours/ns, 55.564 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.595     | 17.595     | 17.595     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059775   | 0.059775   | 0.059775   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2653     | 0.2653     | 0.2653     |   0.0 |  1.47
Other   |            | 0.0769     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440094 ave 440094 max 440094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440094
Ave neighs/atom = 110.023
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 = 272.949985317123, Press = 0.413057329435842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15352.836   -15352.836   -15496.006   -15496.006    276.97102    276.97102    59394.368    59394.368   -403.88878   -403.88878 
   19000   -15352.725   -15352.725   -15496.467   -15496.467     278.0799     278.0799    59334.576    59334.576    1422.2196    1422.2196 
Loop time of 18.9706 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.554 ns/day, 5.270 hours/ns, 52.713 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.454     | 18.454     | 18.454     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15017    | 0.15017    | 0.15017    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32631    | 0.32631    | 0.32631    |   0.0 |  1.72
Other   |            | 0.04016    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  439592 ave 439592 max 439592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439592
Ave neighs/atom = 109.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.921537675052, Press = -3.48191323508597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15352.725   -15352.725   -15496.467   -15496.467     278.0799     278.0799    59334.576    59334.576    1422.2196    1422.2196 
   20000   -15356.005   -15356.005   -15495.698   -15495.698    270.24557    270.24557    59411.195    59411.195    -1056.867    -1056.867 
Loop time of 19.3855 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.457 ns/day, 5.385 hours/ns, 51.585 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.924     | 18.924     | 18.924     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090573   | 0.090573   | 0.090573   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35086    | 0.35086    | 0.35086    |   0.0 |  1.81
Other   |            | 0.02022    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  441156 ave 441156 max 441156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441156
Ave neighs/atom = 110.289
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 = 273.052152162486, Press = 1.56398028130274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15356.005   -15356.005   -15495.698   -15495.698    270.24557    270.24557    59411.195    59411.195    -1056.867    -1056.867 
   21000    -15354.84    -15354.84   -15498.225   -15498.225    277.38839    277.38839    59346.882    59346.882     920.8513     920.8513 
Loop time of 18.1564 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.759 ns/day, 5.043 hours/ns, 55.077 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    | 17.67      | 17.67      | 17.67      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060112   | 0.060112   | 0.060112   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36623    | 0.36623    | 0.36623    |   0.0 |  2.02
Other   |            | 0.0601     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438788 ave 438788 max 438788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438788
Ave neighs/atom = 109.697
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 = 273.097955963349, Press = -1.88243000940182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -15354.84    -15354.84   -15498.225   -15498.225    277.38839    277.38839    59346.882    59346.882     920.8513     920.8513 
   22000   -15351.303   -15351.303    -15491.89    -15491.89    271.97533    271.97533    59443.465    59443.465   -1659.9095   -1659.9095 
Loop time of 18.9721 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.554 ns/day, 5.270 hours/ns, 52.709 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.537     | 18.537     | 18.537     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10943    | 0.10943    | 0.10943    |   0.0 |  0.58
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.2855     | 0.2855     | 0.2855     |   0.0 |  1.50
Other   |            | 0.04007    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440916 ave 440916 max 440916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440916
Ave neighs/atom = 110.229
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 = 273.139934975943, Press = 0.601597591858523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15351.303   -15351.303    -15491.89    -15491.89    271.97533    271.97533    59443.465    59443.465   -1659.9095   -1659.9095 
   23000   -15354.662   -15354.662   -15494.513   -15494.513    270.55124    270.55124    59358.708    59358.708    774.93412    774.93412 
Loop time of 17.5788 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.915 ns/day, 4.883 hours/ns, 56.887 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.173     | 17.173     | 17.173     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079937   | 0.079937   | 0.079937   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28568    | 0.28568    | 0.28568    |   0.0 |  1.63
Other   |            | 0.04014    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438280 ave 438280 max 438280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438280
Ave neighs/atom = 109.57
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 = 273.192373454593, Press = -1.15377578085262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15354.662   -15354.662   -15494.513   -15494.513    270.55124    270.55124    59358.708    59358.708    774.93412    774.93412 
   24000   -15353.376   -15353.376   -15496.422   -15496.422    276.73248    276.73248    59383.174    59383.174   -140.04821   -140.04821 
Loop time of 18.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.788 ns/day, 5.012 hours/ns, 55.417 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    | 17.56      | 17.56      | 17.56      |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11929    | 0.11929    | 0.11929    |   0.0 |  0.66
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30536    | 0.30536    | 0.30536    |   0.0 |  1.69
Other   |            | 0.06018    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440382 ave 440382 max 440382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440382
Ave neighs/atom = 110.096
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 = 273.248733964207, Press = -0.827470082899026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15353.376   -15353.376   -15496.422   -15496.422    276.73248    276.73248    59383.174    59383.174   -140.04821   -140.04821 
   25000   -15354.031   -15354.031   -15495.757   -15495.757    274.17968    274.17968    59428.232    59428.232   -1468.2582   -1468.2582 
Loop time of 18.0807 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.779 ns/day, 5.022 hours/ns, 55.308 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    | 17.694     | 17.694     | 17.694     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05957    | 0.05957    | 0.05957    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30703    | 0.30703    | 0.30703    |   0.0 |  1.70
Other   |            | 0.02004    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  439178 ave 439178 max 439178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439178
Ave neighs/atom = 109.794
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 = 273.239904956703, Press = -0.663207912393393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15354.031   -15354.031   -15495.757   -15495.757    274.17968    274.17968    59428.232    59428.232   -1468.2582   -1468.2582 
   26000   -15357.362   -15357.362   -15495.677   -15495.677    267.57898    267.57898    59289.737    59289.737    2906.7825    2906.7825 
Loop time of 18.1154 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.769 ns/day, 5.032 hours/ns, 55.202 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.599     | 17.599     | 17.599     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.55
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.35617    | 0.35617    | 0.35617    |   0.0 |  1.97
Other   |            | 0.06       |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438588 ave 438588 max 438588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438588
Ave neighs/atom = 109.647
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 = 273.234629096879, Press = -0.618483152172573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15357.362   -15357.362   -15495.677   -15495.677    267.57898    267.57898    59289.737    59289.737    2906.7825    2906.7825 
   27000   -15353.223   -15353.223   -15493.344   -15493.344     271.0726     271.0726    59415.562    59415.562   -846.80606   -846.80606 
Loop time of 17.0978 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.053 ns/day, 4.749 hours/ns, 58.487 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    | 16.493     | 16.493     | 16.493     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.59
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48434    | 0.48434    | 0.48434    |   0.0 |  2.83
Other   |            | 0.02007    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  442116 ave 442116 max 442116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442116
Ave neighs/atom = 110.529
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.263608684707, Press = 0.444532413996405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15353.223   -15353.223   -15493.344   -15493.344     271.0726     271.0726    59415.562    59415.562   -846.80606   -846.80606 
   28000   -15355.708   -15355.708   -15496.918   -15496.918    273.17879    273.17879    59343.615    59343.615    1067.0392    1067.0392 
Loop time of 16.8121 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.139 ns/day, 4.670 hours/ns, 59.481 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.323     | 16.323     | 16.323     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059747   | 0.059747   | 0.059747   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40946    | 0.40946    | 0.40946    |   0.0 |  2.44
Other   |            | 0.01984    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438720 ave 438720 max 438720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438720
Ave neighs/atom = 109.68
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 = 273.28582515329, Press = -1.46915970456853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15355.708   -15355.708   -15496.918   -15496.918    273.17879    273.17879    59343.615    59343.615    1067.0392    1067.0392 
   29000   -15352.172   -15352.172   -15494.846   -15494.846     276.0121     276.0121    59405.641    59405.641   -668.49096   -668.49096 
Loop time of 17.1019 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.052 ns/day, 4.751 hours/ns, 58.473 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    | 16.736     | 16.736     | 16.736     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060051   | 0.060051   | 0.060051   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28573    | 0.28573    | 0.28573    |   0.0 |  1.67
Other   |            | 0.01991    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  440664 ave 440664 max 440664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440664
Ave neighs/atom = 110.166
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.259252511567, Press = 0.60504154365883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15352.172   -15352.172   -15494.846   -15494.846     276.0121     276.0121    59405.641    59405.641   -668.49096   -668.49096 
   30000   -15354.521   -15354.521   -15496.924   -15496.924    275.48703    275.48703    59387.267    59387.267   -365.12691   -365.12691 
Loop time of 16.0172 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.394 ns/day, 4.449 hours/ns, 62.433 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.642     | 15.642     | 15.642     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039923   | 0.039923   | 0.039923   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29462    | 0.29462    | 0.29462    |   0.0 |  1.84
Other   |            | 0.04018    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  438746 ave 438746 max 438746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438746
Ave neighs/atom = 109.686
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.253306591725, Press = -0.942771984538367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15354.521   -15354.521   -15496.924   -15496.924    275.48703    275.48703    59387.267    59387.267   -365.12691   -365.12691 
   31000   -15357.189   -15357.189    -15492.77    -15492.77    262.29174    262.29174    59371.878    59371.878    432.74465    432.74465 
Loop time of 15.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.508 ns/day, 4.357 hours/ns, 63.755 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    | 15.24      | 15.24      | 15.24      |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30461    | 0.30461    | 0.30461    |   0.0 |  1.94
Other   |            | 0.04012    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  439072 ave 439072 max 439072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439072
Ave neighs/atom = 109.768
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
59381.9162317822

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0