# 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 4.097743973135948*${_u_distance}
variable latticeconst_converted equal 4.097743973135948*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09774397313595
Lattice spacing in x,y,z = 4.09774 4.09774 4.09774
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68807.2911565472    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68807.2911565472*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68807.2911565472 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 = 8.98338
  ghost atom cutoff = 8.98338
  binsize = 4.49169, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.98338
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11129.425   -11129.425   -11291.296   -11291.296       313.15       313.15    68807.291    68807.291    2512.7311    2512.7311 
    1000   -10953.091   -10953.091   -11122.153   -11122.153    327.06025    327.06025    69693.041    69693.041    -1152.667    -1152.667 
Loop time of 50.0778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.910 hours/ns, 19.969 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.009     | 49.009     | 49.009     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36204    | 0.36204    | 0.36204    |   0.0 |  0.72
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.6862     | 0.6862     | 0.6862     |   0.0 |  1.37
Other   |            | 0.02078    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10953.091   -10953.091   -11122.153   -11122.153    327.06025    327.06025    69693.041    69693.041    -1152.667    -1152.667 
    2000   -10969.523   -10969.523   -11127.515   -11127.515    305.64601    305.64601     69581.41     69581.41  -0.36102056  -0.36102056 
Loop time of 50.8703 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.698 ns/day, 14.131 hours/ns, 19.658 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.962     | 49.962     | 49.962     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23153    | 0.23153    | 0.23153    |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.62688    | 0.62688    | 0.62688    |   0.0 |  1.23
Other   |            | 0.04996    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704702 ave 704702 max 704702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704702
Ave neighs/atom = 176.175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10969.523   -10969.523   -11127.515   -11127.515    305.64601    305.64601     69581.41     69581.41  -0.36102056  -0.36102056 
    3000   -10961.134   -10961.134   -11127.863   -11127.863    322.54898    322.54898     69587.51     69587.51     33.65653     33.65653 
Loop time of 52.5324 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.645 ns/day, 14.592 hours/ns, 19.036 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.454     | 51.454     | 51.454     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11141    | 0.11141    | 0.11141    |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.75646    | 0.75646    | 0.75646    |   0.0 |  1.44
Other   |            | 0.2109     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704972 ave 704972 max 704972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704972
Ave neighs/atom = 176.243
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10961.134   -10961.134   -11127.863   -11127.863    322.54898    322.54898     69587.51     69587.51     33.65653     33.65653 
    4000   -10963.801   -10963.801   -11126.553   -11126.553    314.85375    314.85375    69560.782    69560.782    378.03712    378.03712 
Loop time of 52.7674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.637 ns/day, 14.658 hours/ns, 18.951 timesteps/s
20.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.585     | 51.585     | 51.585     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17109    | 0.17109    | 0.17109    |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.71054    | 0.71054    | 0.71054    |   0.0 |  1.35
Other   |            | 0.3009     |            |       |  0.57

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704938 ave 704938 max 704938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704938
Ave neighs/atom = 176.234
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10963.801   -10963.801   -11126.553   -11126.553    314.85375    314.85375    69560.782    69560.782    378.03712    378.03712 
    5000   -10965.686   -10965.686   -11126.481   -11126.481    311.06904    311.06904    69674.315    69674.315    -1291.588    -1291.588 
Loop time of 50.7019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.704 ns/day, 14.084 hours/ns, 19.723 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.508     | 49.508     | 49.508     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19515    | 0.19515    | 0.19515    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.93805    | 0.93805    | 0.93805    |   0.0 |  1.85
Other   |            | 0.06071    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705018 ave 705018 max 705018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705018
Ave neighs/atom = 176.255
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 = 315.082547519115, Press = 216.352807827142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10965.686   -10965.686   -11126.481   -11126.481    311.06904    311.06904    69674.315    69674.315    -1291.588    -1291.588 
    6000   -10962.707   -10962.707   -11127.211   -11127.211    318.24353    318.24353    69485.079    69485.079    1459.3563    1459.3563 
Loop time of 52.6449 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.641 ns/day, 14.624 hours/ns, 18.995 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.63      | 51.63      | 51.63      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1316     | 0.1316     | 0.1316     |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.82227    | 0.82227    | 0.82227    |   0.0 |  1.56
Other   |            | 0.06121    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704664 ave 704664 max 704664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704664
Ave neighs/atom = 176.166
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 = 312.541731815256, Press = -5.28118326005439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10962.707   -10962.707   -11127.211   -11127.211    318.24353    318.24353    69485.079    69485.079    1459.3563    1459.3563 
    7000   -10965.193   -10965.193   -11128.549   -11128.549    316.02365    316.02365        69639        69639   -819.71684   -819.71684 
Loop time of 51.3361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.683 ns/day, 14.260 hours/ns, 19.479 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.315     | 50.315     | 50.315     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17107    | 0.17107    | 0.17107    |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.79867    | 0.79867    | 0.79867    |   0.0 |  1.56
Other   |            | 0.05087    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705132 ave 705132 max 705132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705132
Ave neighs/atom = 176.283
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 = 313.047071071792, Press = 18.8239468480095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10965.193   -10965.193   -11128.549   -11128.549    316.02365    316.02365        69639        69639   -819.71684   -819.71684 
    8000   -10964.555   -10964.555   -11127.269   -11127.269    314.78232    314.78232    69562.391    69562.391    309.24656    309.24656 
Loop time of 51.8732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.666 ns/day, 14.409 hours/ns, 19.278 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.721     | 50.721     | 50.721     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20163    | 0.20163    | 0.20163    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.85002    | 0.85002    | 0.85002    |   0.0 |  1.64
Other   |            | 0.1009     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704742 ave 704742 max 704742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704742
Ave neighs/atom = 176.185
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 = 313.095642126723, Press = -1.10974715042756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10964.555   -10964.555   -11127.269   -11127.269    314.78232    314.78232    69562.391    69562.391    309.24656    309.24656 
    9000   -10965.766   -10965.766   -11127.847   -11127.847    313.55703    313.55703    69598.575    69598.575   -248.83717   -248.83717 
Loop time of 52.0191 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.661 ns/day, 14.450 hours/ns, 19.224 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.807     | 50.807     | 50.807     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28124    | 0.28124    | 0.28124    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.74045    | 0.74045    | 0.74045    |   0.0 |  1.42
Other   |            | 0.1909     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705112 ave 705112 max 705112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705112
Ave neighs/atom = 176.278
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 = 313.031321573406, Press = 9.28409079277242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10965.766   -10965.766   -11127.847   -11127.847    313.55703    313.55703    69598.575    69598.575   -248.83717   -248.83717 
   10000   -10960.362   -10960.362   -11125.269   -11125.269    319.02404    319.02404    69612.103    69612.103    -236.9586    -236.9586 
Loop time of 51.1977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.688 ns/day, 14.222 hours/ns, 19.532 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.947     | 49.947     | 49.947     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18079    | 0.18079    | 0.18079    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 1.0093     | 1.0093     | 1.0093     |   0.0 |  1.97
Other   |            | 0.06072    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704756 ave 704756 max 704756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704756
Ave neighs/atom = 176.189
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 = 313.286597537782, Press = -0.779441151446012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10960.362   -10960.362   -11125.269   -11125.269    319.02404    319.02404    69612.103    69612.103    -236.9586    -236.9586 
   11000   -10967.817   -10967.817   -11127.426   -11127.426    308.77296    308.77296    69539.874    69539.874    579.43463    579.43463 
Loop time of 51.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.370 hours/ns, 19.330 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.831     | 50.831     | 50.831     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16094    | 0.16094    | 0.16094    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56056    | 0.56056    | 0.56056    |   0.0 |  1.08
Other   |            | 0.1808     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704848 ave 704848 max 704848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704848
Ave neighs/atom = 176.212
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 = 313.146547899463, Press = 5.48186387455061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10967.817   -10967.817   -11127.426   -11127.426    308.77296    308.77296    69539.874    69539.874    579.43463    579.43463 
   12000   -10961.823   -10961.823    -11124.21    -11124.21    314.14707    314.14707     69630.97     69630.97   -508.56941   -508.56941 
Loop time of 55.0229 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.570 ns/day, 15.284 hours/ns, 18.174 timesteps/s
20.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.55      | 53.55      | 53.55      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27409    | 0.27409    | 0.27409    |   0.0 |  0.50
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 1.0572     | 1.0572     | 1.0572     |   0.0 |  1.92
Other   |            | 0.1419     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705178 ave 705178 max 705178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705178
Ave neighs/atom = 176.294
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 = 313.36342288002, Press = -0.87856685191018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10961.823   -10961.823    -11124.21    -11124.21    314.14707    314.14707     69630.97     69630.97   -508.56941   -508.56941 
   13000   -10966.573   -10966.573   -11127.148   -11127.148    310.64408    310.64408    69496.931    69496.931    1221.9021    1221.9021 
Loop time of 52.2727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.653 ns/day, 14.520 hours/ns, 19.130 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.223     | 51.223     | 51.223     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27192    | 0.27192    | 0.27192    |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.71706    | 0.71706    | 0.71706    |   0.0 |  1.37
Other   |            | 0.06081    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704766 ave 704766 max 704766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704766
Ave neighs/atom = 176.191
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 = 313.47580274776, Press = 4.65642071092549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10966.573   -10966.573   -11127.148   -11127.148    310.64408    310.64408    69496.931    69496.931    1221.9021    1221.9021 
   14000   -10968.363   -10968.363   -11129.084   -11129.084    310.92527    310.92527    69703.302    69703.302   -1810.3252   -1810.3252 
Loop time of 49.6757 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.799 hours/ns, 20.131 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.787     | 48.787     | 48.787     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16025    | 0.16025    | 0.16025    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.66781    | 0.66781    | 0.66781    |   0.0 |  1.34
Other   |            | 0.06039    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705146 ave 705146 max 705146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705146
Ave neighs/atom = 176.286
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 = 313.487639974557, Press = -0.352289348221729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10968.363   -10968.363   -11129.084   -11129.084    310.92527    310.92527    69703.302    69703.302   -1810.3252   -1810.3252 
   15000   -10960.211   -10960.211   -11124.847   -11124.847    318.50072    318.50072    69524.515    69524.515    1019.7307    1019.7307 
Loop time of 50.6689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.705 ns/day, 14.075 hours/ns, 19.736 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.829     | 49.829     | 49.829     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2108     | 0.2108     | 0.2108     |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60862    | 0.60862    | 0.60862    |   0.0 |  1.20
Other   |            | 0.02061    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704550 ave 704550 max 704550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704550
Ave neighs/atom = 176.137
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 = 313.553898744086, Press = 3.07504380965406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10960.211   -10960.211   -11124.847   -11124.847    318.50072    318.50072    69524.515    69524.515    1019.7307    1019.7307 
   16000   -10962.897   -10962.897    -11122.34    -11122.34    308.45184    308.45184    69643.784    69643.784   -607.16958   -607.16958 
Loop time of 49.9868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.728 ns/day, 13.885 hours/ns, 20.005 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.962     | 48.962     | 48.962     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33525    | 0.33525    | 0.33525    |   0.0 |  0.67
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.54907    | 0.54907    | 0.54907    |   0.0 |  1.10
Other   |            | 0.1407     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704974 ave 704974 max 704974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704974
Ave neighs/atom = 176.244
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 = 313.621319351065, Press = 1.79806223390764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10962.897   -10962.897    -11122.34    -11122.34    308.45184    308.45184    69643.784    69643.784   -607.16958   -607.16958 
   17000   -10966.733   -10966.733   -11126.542   -11126.542    309.16114    309.16114    69533.824    69533.824    710.23004    710.23004 
Loop time of 51.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.675 ns/day, 14.330 hours/ns, 19.384 timesteps/s
21.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.666     | 50.666     | 50.666     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20513    | 0.20513    | 0.20513    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5855     | 0.5855     | 0.5855     |   0.0 |  1.13
Other   |            | 0.1316     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704854 ave 704854 max 704854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704854
Ave neighs/atom = 176.214
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 = 313.606401366443, Press = 0.617057835643293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10966.733   -10966.733   -11126.542   -11126.542    309.16114    309.16114    69533.824    69533.824    710.23004    710.23004 
   18000   -10959.716   -10959.716   -11125.801   -11125.801    321.30232    321.30232    69658.446    69658.446   -917.00651   -917.00651 
Loop time of 49.0536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.626 hours/ns, 20.386 timesteps/s
22.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.124     | 48.124     | 48.124     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20005    | 0.20005    | 0.20005    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.70872    | 0.70872    | 0.70872    |   0.0 |  1.44
Other   |            | 0.02063    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705008 ave 705008 max 705008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705008
Ave neighs/atom = 176.252
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 = 313.686201176559, Press = 2.18854285775415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10959.716   -10959.716   -11125.801   -11125.801    321.30232    321.30232    69658.446    69658.446   -917.00651   -917.00651 
   19000   -10964.571   -10964.571   -11126.254   -11126.254    312.78722    312.78722    69506.734    69506.734    1157.9687    1157.9687 
Loop time of 49.5751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.743 ns/day, 13.771 hours/ns, 20.171 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.399     | 48.399     | 48.399     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30884    | 0.30884    | 0.30884    |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.74673    | 0.74673    | 0.74673    |   0.0 |  1.51
Other   |            | 0.1204     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704664 ave 704664 max 704664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704664
Ave neighs/atom = 176.166
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 = 313.788045578372, Press = -0.944477766768668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10964.571   -10964.571   -11126.254   -11126.254    312.78722    312.78722    69506.734    69506.734    1157.9687    1157.9687 
   20000   -10961.207   -10961.207   -11126.154   -11126.154     319.1013     319.1013    69666.844    69666.844   -1045.2785   -1045.2785 
Loop time of 51.7198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.671 ns/day, 14.367 hours/ns, 19.335 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.73      | 50.73      | 50.73      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21022    | 0.21022    | 0.21022    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.71921    | 0.71921    | 0.71921    |   0.0 |  1.39
Other   |            | 0.0604     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705064 ave 705064 max 705064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705064
Ave neighs/atom = 176.266
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 = 313.800605579415, Press = 4.85619133799361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10961.207   -10961.207   -11126.154   -11126.154     319.1013     319.1013    69666.844    69666.844   -1045.2785   -1045.2785 
   21000   -10961.039   -10961.039   -11121.555   -11121.555    310.52982    310.52982    69579.819    69579.819    344.73501    344.73501 
Loop time of 50.4621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.017 hours/ns, 19.817 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.643     | 49.643     | 49.643     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25017    | 0.25017    | 0.25017    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44834    | 0.44834    | 0.44834    |   0.0 |  0.89
Other   |            | 0.1204     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704690 ave 704690 max 704690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704690
Ave neighs/atom = 176.173
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 = 313.71023752164, Press = -0.255801604816201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10961.039   -10961.039   -11121.555   -11121.555    310.52982    310.52982    69579.819    69579.819    344.73501    344.73501 
   22000   -10968.039   -10968.039   -11126.928   -11126.928     307.3813     307.3813    69574.158    69574.158    111.05752    111.05752 
Loop time of 52.1095 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.658 ns/day, 14.475 hours/ns, 19.190 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.059     | 51.059     | 51.059     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32051    | 0.32051    | 0.32051    |   0.0 |  0.62
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.67943    | 0.67943    | 0.67943    |   0.0 |  1.30
Other   |            | 0.05057    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704964 ave 704964 max 704964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704964
Ave neighs/atom = 176.241
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 = 313.764503617336, Press = 1.60148031528946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10968.039   -10968.039   -11126.928   -11126.928     307.3813     307.3813    69574.158    69574.158    111.05752    111.05752 
   23000   -10965.453   -10965.453   -11123.497   -11123.497    305.74676    305.74676    69599.708    69599.708   -95.491131   -95.491131 
Loop time of 49.5183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.755 hours/ns, 20.195 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.358     | 48.358     | 48.358     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25061    | 0.25061    | 0.25061    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.77912    | 0.77912    | 0.77912    |   0.0 |  1.57
Other   |            | 0.1306     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704816 ave 704816 max 704816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704816
Ave neighs/atom = 176.204
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 = 313.667764390353, Press = 0.934988142701001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10965.453   -10965.453   -11123.497   -11123.497    305.74676    305.74676    69599.708    69599.708   -95.491131   -95.491131 
   24000   -10966.264   -10966.264   -11125.798   -11125.798    308.63006    308.63006    69560.978    69560.978      328.261      328.261 
Loop time of 50.6978 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.704 ns/day, 14.083 hours/ns, 19.725 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.321     | 49.321     | 49.321     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44043    | 0.44043    | 0.44043    |   0.0 |  0.87
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.68587    | 0.68587    | 0.68587    |   0.0 |  1.35
Other   |            | 0.2507     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704968 ave 704968 max 704968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704968
Ave neighs/atom = 176.242
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 = 313.602931270749, Press = 1.4515620234112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10966.264   -10966.264   -11125.798   -11125.798    308.63006    308.63006    69560.978    69560.978      328.261      328.261 
   25000   -10962.405   -10962.405   -11124.252   -11124.252    313.10395    313.10395    69650.086    69650.086   -802.81535   -802.81535 
Loop time of 49.857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.733 ns/day, 13.849 hours/ns, 20.057 timesteps/s
21.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.92      | 48.92      | 48.92      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15031    | 0.15031    | 0.15031    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.76572    | 0.76572    | 0.76572    |   0.0 |  1.54
Other   |            | 0.02051    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705154 ave 705154 max 705154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705154
Ave neighs/atom = 176.288
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 = 313.540904843186, Press = 0.261411068672503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10962.405   -10962.405   -11124.252   -11124.252    313.10395    313.10395    69650.086    69650.086   -802.81535   -802.81535 
   26000   -10969.159   -10969.159    -11128.69    -11128.69    308.62406    308.62406    69510.713    69510.713    919.97998    919.97998 
Loop time of 50.5747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.708 ns/day, 14.049 hours/ns, 19.773 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.316     | 49.316     | 49.316     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29879    | 0.29879    | 0.29879    |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.73937    | 0.73937    | 0.73937    |   0.0 |  1.46
Other   |            | 0.2207     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704844 ave 704844 max 704844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704844
Ave neighs/atom = 176.211
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 = 313.463782316774, Press = 0.728505192038149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10969.159   -10969.159    -11128.69    -11128.69    308.62406    308.62406    69510.713    69510.713    919.97998    919.97998 
   27000   -10962.417   -10962.417   -11123.455   -11123.455    311.53884    311.53884    69653.431    69653.431    -798.8229    -798.8229 
Loop time of 51.0081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.694 ns/day, 14.169 hours/ns, 19.605 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.878     | 49.878     | 49.878     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30414    | 0.30414    | 0.30414    |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.72519    | 0.72519    | 0.72519    |   0.0 |  1.42
Other   |            | 0.1005     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705076 ave 705076 max 705076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705076
Ave neighs/atom = 176.269
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 = 313.37939003908, Press = 2.12258340118631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10962.417   -10962.417   -11123.455   -11123.455    311.53884    311.53884    69653.431    69653.431    -798.8229    -798.8229 
   28000   -10968.617   -10968.617   -11128.252   -11128.252    308.82585    308.82585    69528.332    69528.332    702.22589    702.22589 
Loop time of 50.4337 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.713 ns/day, 14.009 hours/ns, 19.828 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.462     | 49.462     | 49.462     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27069    | 0.27069    | 0.27069    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.68085    | 0.68085    | 0.68085    |   0.0 |  1.35
Other   |            | 0.02051    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704776 ave 704776 max 704776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704776
Ave neighs/atom = 176.194
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 = 313.288219164481, Press = -1.105653445313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10968.617   -10968.617   -11128.252   -11128.252    308.82585    308.82585    69528.332    69528.332    702.22589    702.22589 
   29000   -10962.772   -10962.772   -11123.022   -11123.022    310.01355    310.01355    69598.136    69598.136    15.913203    15.913203 
Loop time of 50.4033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.714 ns/day, 14.001 hours/ns, 19.840 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.416     | 49.416     | 49.416     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17782    | 0.17782    | 0.17782    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.74869    | 0.74869    | 0.74869    |   0.0 |  1.49
Other   |            | 0.0607     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705074 ave 705074 max 705074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705074
Ave neighs/atom = 176.268
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 = 313.216666424336, Press = 1.91394552315076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10962.772   -10962.772   -11123.022   -11123.022    310.01355    310.01355    69598.136    69598.136    15.913203    15.913203 
   30000   -10968.878   -10968.878   -11130.154   -11130.154    311.99822    311.99822    69582.137    69582.137   -112.78424   -112.78424 
Loop time of 49.6319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.741 ns/day, 13.787 hours/ns, 20.148 timesteps/s
22.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.35      | 48.35      | 48.35      |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38081    | 0.38081    | 0.38081    |   0.0 |  0.77
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.80982    | 0.80982    | 0.80982    |   0.0 |  1.63
Other   |            | 0.09074    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704974 ave 704974 max 704974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704974
Ave neighs/atom = 176.244
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
69588.0070041516

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0