# 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 3.1435002833604813*${_u_distance}
variable latticeconst_converted equal 3.1435002833604813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14350028336048
Lattice spacing in x,y,z = 3.1435 3.1435 3.1435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.435 31.435 31.435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000292063 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31062.7936380339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31062.7936380339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31062.7936380339 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 = 10.0166
  ghost atom cutoff = 10.0166
  binsize = 5.00828, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.0166
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13306.511   -13306.511   -13387.426   -13387.426       313.15       313.15    31062.794    31062.794    2782.2982    2782.2982 
    1000   -13226.365   -13226.365   -13307.302   -13307.302    313.23526    313.23526    31200.613    31200.613    1425.5968    1425.5968 
Loop time of 28.3521 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.047 ns/day, 7.876 hours/ns, 35.271 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.036     | 28.036     | 28.036     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16136    | 0.16136    | 0.16136    |   0.0 |  0.57
Other   |            | 0.03305    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  564000 ave 564000 max 564000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564000
Ave neighs/atom = 282
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13226.365   -13226.365   -13307.302   -13307.302    313.23526    313.23526    31200.613    31200.613    1425.5968    1425.5968 
    2000   -13229.672   -13229.672   -13311.938   -13311.938    318.38037    318.38037    31250.533    31250.533   -2497.5395   -2497.5395 
Loop time of 29.0882 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.970 ns/day, 8.080 hours/ns, 34.378 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.772     | 28.772     | 28.772     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12174    | 0.12174    | 0.12174    |   0.0 |  0.42
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16164    | 0.16164    | 0.16164    |   0.0 |  0.56
Other   |            | 0.03322    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  546726 ave 546726 max 546726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546726
Ave neighs/atom = 273.363
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13229.672   -13229.672   -13311.938   -13311.938    318.38037    318.38037    31250.533    31250.533   -2497.5395   -2497.5395 
    3000    -13254.52    -13254.52   -13335.472   -13335.472    313.29225    313.29225    31267.292    31267.292   -1481.8858   -1481.8858 
Loop time of 28.7922 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.001 ns/day, 7.998 hours/ns, 34.732 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.249     | 28.249     | 28.249     |   0.0 | 98.11
Neigh   | 0.066189   | 0.066189   | 0.066189   |   0.0 |  0.23
Comm    | 0.16139    | 0.16139    | 0.16139    |   0.0 |  0.56
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.3024     | 0.3024     | 0.3024     |   0.0 |  1.05
Other   |            | 0.01295    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6824 ave 6824 max 6824 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:  551268 ave 551268 max 551268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551268
Ave neighs/atom = 275.634
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13254.52    -13254.52   -13335.472   -13335.472    313.29225    313.29225    31267.292    31267.292   -1481.8858   -1481.8858 
    4000   -13258.522   -13258.522    -13336.76    -13336.76    302.79192    302.79192     31246.63     31246.63   -583.37844   -583.37844 
Loop time of 28.8847 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.991 ns/day, 8.024 hours/ns, 34.620 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.47      | 28.47      | 28.47      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24172    | 0.24172    | 0.24172    |   0.0 |  0.84
Other   |            | 0.07291    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6823 ave 6823 max 6823 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:  550732 ave 550732 max 550732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550732
Ave neighs/atom = 275.366
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13258.522   -13258.522    -13336.76    -13336.76    302.79192    302.79192     31246.63     31246.63   -583.37844   -583.37844 
    5000   -13257.737   -13257.737   -13340.003   -13340.003    318.37693    318.37693    31224.725    31224.725    2468.5753    2468.5753 
Loop time of 27.6701 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.123 ns/day, 7.686 hours/ns, 36.140 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.355     | 27.355     | 27.355     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12034    | 0.12034    | 0.12034    |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16165    | 0.16165    | 0.16165    |   0.0 |  0.58
Other   |            | 0.03286    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6870 ave 6870 max 6870 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:  549292 ave 549292 max 549292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549292
Ave neighs/atom = 274.646
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 = 322.268876508273, Press = -179.581197848032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13257.737   -13257.737   -13340.003   -13340.003    318.37693    318.37693    31224.725    31224.725    2468.5753    2468.5753 
    6000   -13257.681   -13257.681   -13338.737   -13338.737    313.69337    313.69337    31218.832    31218.832    3177.9489    3177.9489 
Loop time of 27.9926 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.553     | 27.553     | 27.553     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28554    | 0.28554    | 0.28554    |   0.0 |  1.02
Other   |            | 0.03293    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 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:  551832 ave 551832 max 551832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551832
Ave neighs/atom = 275.916
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 = 313.307355385047, Press = -113.43521038634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13257.681   -13257.681   -13338.737   -13338.737    313.69337    313.69337    31218.832    31218.832    3177.9489    3177.9489 
    7000    -13260.81    -13260.81   -13339.855   -13339.855    305.91274    305.91274     31259.32     31259.32   -1465.7004   -1465.7004 
Loop time of 26.9141 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.210 ns/day, 7.476 hours/ns, 37.155 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.537     | 26.537     | 26.537     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14013    | 0.14013    | 0.14013    |   0.0 |  0.52
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.76
Other   |            | 0.0328     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 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:  551760 ave 551760 max 551760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551760
Ave neighs/atom = 275.88
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 = 312.809937224244, Press = -40.8964174704449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13260.81    -13260.81   -13339.855   -13339.855    305.91274    305.91274     31259.32     31259.32   -1465.7004   -1465.7004 
    8000   -13255.712   -13255.712   -13335.596   -13335.596    309.15887    309.15887    31280.226    31280.226   -1958.1676   -1958.1676 
Loop time of 26.0488 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.317 ns/day, 7.236 hours/ns, 38.389 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.71      | 25.71      | 25.71      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10016    | 0.10016    | 0.10016    |   0.0 |  0.38
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20592    | 0.20592    | 0.20592    |   0.0 |  0.79
Other   |            | 0.03278    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6853 ave 6853 max 6853 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:  550072 ave 550072 max 550072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550072
Ave neighs/atom = 275.036
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 = 313.504677237317, Press = -13.8108071641224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13255.712   -13255.712   -13335.596   -13335.596    309.15887    309.15887    31280.226    31280.226   -1958.1676   -1958.1676 
    9000   -13255.615   -13255.615   -13337.169   -13337.169    315.62544    315.62544    31251.206    31251.206    324.07887    324.07887 
Loop time of 26.1808 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.300 ns/day, 7.272 hours/ns, 38.196 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.703     | 25.703     | 25.703     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.46
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28465    | 0.28465    | 0.28465    |   0.0 |  1.09
Other   |            | 0.07303    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 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:  550968 ave 550968 max 550968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550968
Ave neighs/atom = 275.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.301424255655, Press = 1.63952270043962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13255.615   -13255.615   -13337.169   -13337.169    315.62544    315.62544    31251.206    31251.206    324.07887    324.07887 
   10000    -13260.02    -13260.02   -13340.018   -13340.018    309.59994    309.59994    31213.636    31213.636    3076.3156    3076.3156 
Loop time of 22.7042 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.805 ns/day, 6.307 hours/ns, 44.045 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.426     | 22.426     | 22.426     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12013    | 0.12013    | 0.12013    |   0.0 |  0.53
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14464    | 0.14464    | 0.14464    |   0.0 |  0.64
Other   |            | 0.01328    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 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:  550496 ave 550496 max 550496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550496
Ave neighs/atom = 275.248
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 = 313.263189877086, Press = -6.61321866160664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13260.02    -13260.02   -13340.018   -13340.018    309.59994    309.59994    31213.636    31213.636    3076.3156    3076.3156 
   11000   -13255.645   -13255.645   -13336.835   -13336.835    314.21296    314.21296    31245.752    31245.752    1249.1988    1249.1988 
Loop time of 21.9731 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.932 ns/day, 6.104 hours/ns, 45.510 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.655     | 21.655     | 21.655     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07993    | 0.07993    | 0.07993    |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18483    | 0.18483    | 0.18483    |   0.0 |  0.84
Other   |            | 0.05281    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6843 ave 6843 max 6843 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:  550976 ave 550976 max 550976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550976
Ave neighs/atom = 275.488
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 = 313.082424100612, Press = -14.4614791995031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13255.645   -13255.645   -13336.835   -13336.835    314.21296    314.21296    31245.752    31245.752    1249.1988    1249.1988 
   12000   -13260.336   -13260.336   -13339.512   -13339.512     306.4226     306.4226    31259.227    31259.227   -832.97892   -832.97892 
Loop time of 21.4363 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.031 ns/day, 5.955 hours/ns, 46.650 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.18      | 21.18      | 21.18      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099614   | 0.099614   | 0.099614   |   0.0 |  0.46
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14388    | 0.14388    | 0.14388    |   0.0 |  0.67
Other   |            | 0.01282    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6798 ave 6798 max 6798 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:  551390 ave 551390 max 551390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551390
Ave neighs/atom = 275.695
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 = 312.928542035442, Press = -9.54300191589293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13260.336   -13260.336   -13339.512   -13339.512     306.4226     306.4226    31259.227    31259.227   -832.97892   -832.97892 
   13000   -13258.401   -13258.401   -13339.416   -13339.416    313.53577    313.53577    31261.898    31261.898   -921.75018   -921.75018 
Loop time of 22.9677 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.762 ns/day, 6.380 hours/ns, 43.539 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.651     | 22.651     | 22.651     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09996    | 0.09996    | 0.09996    |   0.0 |  0.44
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16424    | 0.16424    | 0.16424    |   0.0 |  0.72
Other   |            | 0.05269    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 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:  550670 ave 550670 max 550670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550670
Ave neighs/atom = 275.335
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 = 313.135080738323, Press = -7.09315072412257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13258.401   -13258.401   -13339.416   -13339.416    313.53577    313.53577    31261.898    31261.898   -921.75018   -921.75018 
   14000   -13255.895   -13255.895   -13337.716   -13337.716    316.65576    316.65576    31282.385    31282.385   -2338.6674   -2338.6674 
Loop time of 22.9851 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.759 ns/day, 6.385 hours/ns, 43.506 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.647     | 22.647     | 22.647     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12001    | 0.12001    | 0.12001    |   0.0 |  0.52
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18483    | 0.18483    | 0.18483    |   0.0 |  0.80
Other   |            | 0.03278    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6812 ave 6812 max 6812 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:  550798 ave 550798 max 550798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550798
Ave neighs/atom = 275.399
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 = 313.275691551423, Press = -6.01018828213315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13255.895   -13255.895   -13337.716   -13337.716    316.65576    316.65576    31282.385    31282.385   -2338.6674   -2338.6674 
   15000   -13257.406   -13257.406   -13339.434   -13339.434    317.45704    317.45704    31288.931    31288.931   -3271.4195   -3271.4195 
Loop time of 22.5775 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.827 ns/day, 6.272 hours/ns, 44.292 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.223     | 22.223     | 22.223     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12026    | 0.12026    | 0.12026    |   0.0 |  0.53
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22156    | 0.22156    | 0.22156    |   0.0 |  0.98
Other   |            | 0.01293    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6804 ave 6804 max 6804 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:  551110 ave 551110 max 551110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551110
Ave neighs/atom = 275.555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.250886245629, Press = 0.685544088033007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13257.406   -13257.406   -13339.434   -13339.434    317.45704    317.45704    31288.931    31288.931   -3271.4195   -3271.4195 
   16000   -13256.693   -13256.693   -13335.637   -13335.637    305.52099    305.52099    31235.498    31235.498    1948.0102    1948.0102 
Loop time of 22.3408 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.867 ns/day, 6.206 hours/ns, 44.761 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.097     | 22.097     | 22.097     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06009    | 0.06009    | 0.06009    |   0.0 |  0.27
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.17011    | 0.17011    | 0.17011    |   0.0 |  0.76
Other   |            | 0.01377    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6844 ave 6844 max 6844 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:  550226 ave 550226 max 550226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550226
Ave neighs/atom = 275.113
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 = 313.30879767388, Press = 2.57027083618155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13256.693   -13256.693   -13335.637   -13335.637    305.52099    305.52099    31235.498    31235.498    1948.0102    1948.0102 
   17000   -13257.139   -13257.139   -13338.699   -13338.699    315.64426    315.64426    31240.179    31240.179    1283.9693    1283.9693 
Loop time of 21.1956 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.076 ns/day, 5.888 hours/ns, 47.180 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.81      | 20.81      | 20.81      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080028   | 0.080028   | 0.080028   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25293    | 0.25293    | 0.25293    |   0.0 |  1.19
Other   |            | 0.05294    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6831 ave 6831 max 6831 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:  551342 ave 551342 max 551342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551342
Ave neighs/atom = 275.671
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 = 313.311809212426, Press = -3.92792843375455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13257.139   -13257.139   -13338.699   -13338.699    315.64426    315.64426    31240.179    31240.179    1283.9693    1283.9693 
   18000   -13258.696   -13258.696   -13338.957   -13338.957    310.61883    310.61883    31249.096    31249.096     326.7211     326.7211 
Loop time of 22.3097 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.873 ns/day, 6.197 hours/ns, 44.824 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.003     | 22.003     | 22.003     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12002    | 0.12002    | 0.12002    |   0.0 |  0.54
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1647     | 0.1647     | 0.1647     |   0.0 |  0.74
Other   |            | 0.02206    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6816 ave 6816 max 6816 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:  551754 ave 551754 max 551754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551754
Ave neighs/atom = 275.877
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 = 313.429619346944, Press = -3.82857804784858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13258.696   -13258.696   -13338.957   -13338.957    310.61883    310.61883    31249.096    31249.096     326.7211     326.7211 
   19000   -13257.286   -13257.286    -13337.22    -13337.22    309.35151    309.35151    31261.837    31261.837   -753.60742   -753.60742 
Loop time of 23.3219 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.705 ns/day, 6.478 hours/ns, 42.878 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.814     | 22.814     | 22.814     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.51
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.33556    | 0.33556    | 0.33556    |   0.0 |  1.44
Other   |            | 0.05277    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  550846 ave 550846 max 550846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550846
Ave neighs/atom = 275.423
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 = 313.261329053743, Press = -4.10965794112009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13257.286   -13257.286    -13337.22    -13337.22    309.35151    309.35151    31261.837    31261.837   -753.60742   -753.60742 
   20000   -13255.311   -13255.311   -13336.652   -13336.652     314.7979     314.7979    31275.385    31275.385   -1698.8962   -1698.8962 
Loop time of 22.2179 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.889 ns/day, 6.172 hours/ns, 45.009 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.92      | 21.92      | 21.92      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079803   | 0.079803   | 0.079803   |   0.0 |  0.36
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16463    | 0.16463    | 0.16463    |   0.0 |  0.74
Other   |            | 0.05293    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 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:  550698 ave 550698 max 550698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550698
Ave neighs/atom = 275.349
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 = 313.135988988313, Press = -3.56038929747239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13255.311   -13255.311   -13336.652   -13336.652     314.7979     314.7979    31275.385    31275.385   -1698.8962   -1698.8962 
   21000   -13255.216   -13255.216   -13335.508   -13335.508     310.7416     310.7416    31267.424    31267.424   -768.48436   -768.48436 
Loop time of 20.5577 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.203 ns/day, 5.710 hours/ns, 48.644 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    | 20.331     | 20.331     | 20.331     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059514   | 0.059514   | 0.059514   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.75
Other   |            | 0.01265    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6797 ave 6797 max 6797 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:  550928 ave 550928 max 550928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550928
Ave neighs/atom = 275.464
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 = 313.107526348932, Press = 0.241922954949519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13255.216   -13255.216   -13335.508   -13335.508     310.7416     310.7416    31267.424    31267.424   -768.48436   -768.48436 
   22000   -13257.078   -13257.078   -13338.216   -13338.216    314.01466    314.01466    31227.664    31227.664    2415.2974    2415.2974 
Loop time of 21.5645 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.007 ns/day, 5.990 hours/ns, 46.372 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.237     | 21.237     | 21.237     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11007    | 0.11007    | 0.11007    |   0.0 |  0.51
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.20474    | 0.20474    | 0.20474    |   0.0 |  0.95
Other   |            | 0.01278    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6826 ave 6826 max 6826 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:  550610 ave 550610 max 550610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550610
Ave neighs/atom = 275.305
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 = 313.295231584084, Press = 1.24086413575044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13257.078   -13257.078   -13338.216   -13338.216    314.01466    314.01466    31227.664    31227.664    2415.2974    2415.2974 
   23000    -13254.65    -13254.65   -13336.802   -13336.802    317.93731    317.93731    31224.388    31224.388    2996.5253    2996.5253 
Loop time of 21.6997 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.982 ns/day, 6.028 hours/ns, 46.083 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.412     | 21.412     | 21.412     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10999    | 0.10999    | 0.10999    |   0.0 |  0.51
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14487    | 0.14487    | 0.14487    |   0.0 |  0.67
Other   |            | 0.03274    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6824 ave 6824 max 6824 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:  551626 ave 551626 max 551626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551626
Ave neighs/atom = 275.813
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 = 313.324347312913, Press = -3.4485191020018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13254.65    -13254.65   -13336.802   -13336.802    317.93731    317.93731    31224.388    31224.388    2996.5253    2996.5253 
   24000   -13259.647   -13259.647   -13337.555   -13337.555    301.51125    301.51125    31261.767    31261.767   -631.97848   -631.97848 
Loop time of 22.0917 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.911 ns/day, 6.137 hours/ns, 45.266 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.864     | 21.864     | 21.864     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.45
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11465    | 0.11465    | 0.11465    |   0.0 |  0.52
Other   |            | 0.01274    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6824 ave 6824 max 6824 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:  551558 ave 551558 max 551558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551558
Ave neighs/atom = 275.779
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 = 313.29838704463, Press = -4.51265959026688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13259.647   -13259.647   -13337.555   -13337.555    301.51125    301.51125    31261.767    31261.767   -631.97848   -631.97848 
   25000   -13257.464   -13257.464   -13337.383   -13337.383    309.29436    309.29436    31270.987    31270.987   -1765.5242   -1765.5242 
Loop time of 20.8638 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.141 ns/day, 5.795 hours/ns, 47.930 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.547     | 20.547     | 20.547     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11958    | 0.11958    | 0.11958    |   0.0 |  0.57
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16476    | 0.16476    | 0.16476    |   0.0 |  0.79
Other   |            | 0.03268    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6815 ave 6815 max 6815 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:  550834 ave 550834 max 550834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550834
Ave neighs/atom = 275.417
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 = 313.23965929059, Press = -2.73766523813154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13257.464   -13257.464   -13337.383   -13337.383    309.29436    309.29436    31270.987    31270.987   -1765.5242   -1765.5242 
   26000   -13257.695   -13257.695   -13340.149   -13340.149    319.10591    319.10591    31263.324    31263.324   -903.03645   -903.03645 
Loop time of 21.9415 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.938 ns/day, 6.095 hours/ns, 45.576 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    | 21.665     | 21.665     | 21.665     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059941   | 0.059941   | 0.059941   |   0.0 |  0.27
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18406    | 0.18406    | 0.18406    |   0.0 |  0.84
Other   |            | 0.03273    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 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:  550738 ave 550738 max 550738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550738
Ave neighs/atom = 275.369
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 = 313.081245374509, Press = -1.22001444041976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13257.695   -13257.695   -13340.149   -13340.149    319.10591    319.10591    31263.324    31263.324   -903.03645   -903.03645 
   27000   -13257.833   -13257.833   -13338.251   -13338.251    311.22858    311.22858    31240.993    31240.993     1261.716     1261.716 
Loop time of 21.2328 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.069 ns/day, 5.898 hours/ns, 47.097 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.915     | 20.915     | 20.915     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080007   | 0.080007   | 0.080007   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18496    | 0.18496    | 0.18496    |   0.0 |  0.87
Other   |            | 0.05281    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  550990 ave 550990 max 550990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550990
Ave neighs/atom = 275.495
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 = 313.09276536564, Press = -0.444466334520282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13257.833   -13257.833   -13338.251   -13338.251    311.22858    311.22858    31240.993    31240.993     1261.716     1261.716 
   28000    -13258.29    -13258.29   -13337.585   -13337.585    306.87745    306.87745      31239.6      31239.6     1212.721     1212.721 
Loop time of 19.9171 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.338 ns/day, 5.533 hours/ns, 50.208 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    | 19.681     | 19.681     | 19.681     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099446   | 0.099446   | 0.099446   |   0.0 |  0.50
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12339    | 0.12339    | 0.12339    |   0.0 |  0.62
Other   |            | 0.01277    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6804 ave 6804 max 6804 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:  551206 ave 551206 max 551206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551206
Ave neighs/atom = 275.603
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 = 313.04330387183, Press = -2.52760610217998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13258.29    -13258.29   -13337.585   -13337.585    306.87745    306.87745      31239.6      31239.6     1212.721     1212.721 
   29000   -13253.744   -13253.744   -13336.298   -13336.298    319.49106    319.49106    31268.458    31268.458   -793.71343   -793.71343 
Loop time of 19.4731 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.437 ns/day, 5.409 hours/ns, 51.353 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.281     | 19.281     | 19.281     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0418     | 0.0418     | 0.0418     |   0.0 |  0.21
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11723    | 0.11723    | 0.11723    |   0.0 |  0.60
Other   |            | 0.03269    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6835 ave 6835 max 6835 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:  551104 ave 551104 max 551104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551104
Ave neighs/atom = 275.552
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 = 313.099477566862, Press = -3.31284261903207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13253.744   -13253.744   -13336.298   -13336.298    319.49106    319.49106    31268.458    31268.458   -793.71343   -793.71343 
   30000   -13258.578   -13258.578   -13338.689   -13338.689     310.0391     310.0391    31286.327    31286.327   -2936.3521   -2936.3521 
Loop time of 17.3222 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.988 ns/day, 4.812 hours/ns, 57.729 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    | 17.011     | 17.011     | 17.011     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09983    | 0.09983    | 0.09983    |   0.0 |  0.58
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18312    | 0.18312    | 0.18312    |   0.0 |  1.06
Other   |            | 0.02813    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 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:  551102 ave 551102 max 551102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551102
Ave neighs/atom = 275.551
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 = 313.154785299525, Press = -2.41985789513468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13258.578   -13258.578   -13338.689   -13338.689     310.0391     310.0391    31286.327    31286.327   -2936.3521   -2936.3521 
   31000    -13256.26    -13256.26    -13336.99    -13336.99    312.43521    312.43521    31271.608    31271.608   -1582.7211   -1582.7211 
Loop time of 19.1105 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.521 ns/day, 5.308 hours/ns, 52.327 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.791     | 18.791     | 18.791     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081758   | 0.081758   | 0.081758   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1449     | 0.1449     | 0.1449     |   0.0 |  0.76
Other   |            | 0.09285    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  550732 ave 550732 max 550732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550732
Ave neighs/atom = 275.366
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 = 313.273203471847, Press = -0.414009233816744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -13256.26    -13256.26    -13336.99    -13336.99    312.43521    312.43521    31271.608    31271.608   -1582.7211   -1582.7211 
   32000    -13254.77    -13254.77   -13337.135   -13337.135     318.7646     318.7646    31244.747    31244.747     1085.735     1085.735 
Loop time of 17.1107 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.049 ns/day, 4.753 hours/ns, 58.443 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    | 16.793     | 16.793     | 16.793     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20517    | 0.20517    | 0.20517    |   0.0 |  1.20
Other   |            | 0.01291    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6826 ave 6826 max 6826 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:  550870 ave 550870 max 550870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550870
Ave neighs/atom = 275.435
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
31253.7053933943

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0