# 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 3.607352703809738*${_u_distance}
variable latticeconst_converted equal 3.607352703809738*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.60735270380974
Lattice spacing in x,y,z = 3.60735 3.60735 3.60735
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000324965 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46942.4573939622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*1*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46942.4573939622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46942.4573939622 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 12.1544
  ghost atom cutoff = 12.1544
  binsize = 6.0772, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1544
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13988.21    -13988.21   -14139.743   -14139.743       293.15       293.15    46942.457    46942.457    3447.8804    3447.8804 
    1000   -13826.415   -13826.415   -13980.082   -13980.082     297.2797     297.2797    47486.673    47486.673   -2028.1381   -2028.1381 
Loop time of 102.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.845 ns/day, 28.418 hours/ns, 9.775 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.63     | 101.63     | 101.63     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18716    | 0.18716    | 0.18716    |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.44248    | 0.44248    | 0.44248    |   0.0 |  0.43
Other   |            | 0.04354    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13826.415   -13826.415   -13980.082   -13980.082     297.2797     297.2797    47486.673    47486.673   -2028.1381   -2028.1381 
    2000   -13836.128   -13836.128   -13983.245   -13983.245    284.60718    284.60718    47346.664    47346.664    1602.5143    1602.5143 
Loop time of 100.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.864 ns/day, 27.778 hours/ns, 10.000 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.512     | 99.512     | 99.512     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16225    | 0.16225    | 0.16225    |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29351    | 0.29351    | 0.29351    |   0.0 |  0.29
Other   |            | 0.03378    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51503e+06 ave 2.51503e+06 max 2.51503e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515034
Ave neighs/atom = 628.759
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13836.128   -13836.128   -13983.245   -13983.245    284.60718    284.60718    47346.664    47346.664    1602.5143    1602.5143 
    3000   -13833.715   -13833.715   -13987.882   -13987.882    298.24664    298.24664    47426.791    47426.791   -806.66415   -806.66415 
Loop time of 100.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.861 ns/day, 27.885 hours/ns, 9.962 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.885     | 99.885     | 99.885     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20382    | 0.20382    | 0.20382    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25218    | 0.25218    | 0.25218    |   0.0 |  0.25
Other   |            | 0.04364    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5207e+06 ave 2.5207e+06 max 2.5207e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520696
Ave neighs/atom = 630.174
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13833.715   -13833.715   -13987.882   -13987.882    298.24664    298.24664    47426.791    47426.791   -806.66415   -806.66415 
    4000   -13832.942   -13832.942    -13985.12    -13985.12    294.39872    294.39872    47373.801    47373.801    835.06224    835.06224 
Loop time of 98.4418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.878 ns/day, 27.345 hours/ns, 10.158 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.882     | 97.882     | 97.882     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18267    | 0.18267    | 0.18267    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33316    | 0.33316    | 0.33316    |   0.0 |  0.34
Other   |            | 0.04367    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51675e+06 ave 2.51675e+06 max 2.51675e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516750
Ave neighs/atom = 629.188
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13832.942   -13832.942    -13985.12    -13985.12    294.39872    294.39872    47373.801    47373.801    835.06224    835.06224 
    5000   -13836.455   -13836.455   -13988.106   -13988.106    293.37859    293.37859     47435.45     47435.45   -1151.6371   -1151.6371 
Loop time of 96.5916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.831 hours/ns, 10.353 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.111     | 96.111     | 96.111     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16251    | 0.16251    | 0.16251    |   0.0 |  0.17
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.25465    | 0.25465    | 0.25465    |   0.0 |  0.26
Other   |            | 0.0638     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51848e+06 ave 2.51848e+06 max 2.51848e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518476
Ave neighs/atom = 629.619
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 = 293.202240048355, Press = 39.6645173986804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13836.455   -13836.455   -13988.106   -13988.106    293.37859    293.37859     47435.45     47435.45   -1151.6371   -1151.6371 
    6000   -13830.241   -13830.241   -13984.173   -13984.173    297.79258    297.79258    47337.535    47337.535    1982.0957    1982.0957 
Loop time of 89.0975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.970 ns/day, 24.749 hours/ns, 11.224 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.555     | 88.555     | 88.555     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2024     | 0.2024     | 0.2024     |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31677    | 0.31677    | 0.31677    |   0.0 |  0.36
Other   |            | 0.0235     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51654e+06 ave 2.51654e+06 max 2.51654e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516538
Ave neighs/atom = 629.135
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 = 292.887418617, Press = 12.6023294567963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13830.241   -13830.241   -13984.173   -13984.173    297.79258    297.79258    47337.535    47337.535    1982.0957    1982.0957 
    7000   -13836.926   -13836.926   -13989.008   -13989.008    294.21336    294.21336    47483.874    47483.874   -2588.2066   -2588.2066 
Loop time of 109.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.324 hours/ns, 9.160 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    | 108.5      | 108.5      | 108.5      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23495    | 0.23495    | 0.23495    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36942    | 0.36942    | 0.36942    |   0.0 |  0.34
Other   |            | 0.06365    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52093e+06 ave 2.52093e+06 max 2.52093e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520926
Ave neighs/atom = 630.231
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 = 293.035414872663, Press = 4.69474528098333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13836.926   -13836.926   -13989.008   -13989.008    294.21336    294.21336    47483.874    47483.874   -2588.2066   -2588.2066 
    8000   -13830.991   -13830.991   -13986.294   -13986.294     300.4431     300.4431    47358.476    47358.476    1245.4665    1245.4665 
Loop time of 106.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.463 hours/ns, 9.428 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.36     | 105.36     | 105.36     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22373    | 0.22373    | 0.22373    |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39874    | 0.39874    | 0.39874    |   0.0 |  0.38
Other   |            | 0.08374    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51409e+06 ave 2.51409e+06 max 2.51409e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2514090
Ave neighs/atom = 628.523
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 = 293.0585960059, Press = 2.53513100713004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13830.991   -13830.991   -13986.294   -13986.294     300.4431     300.4431    47358.476    47358.476    1245.4665    1245.4665 
    9000   -13836.183   -13836.183   -13986.987   -13986.987    291.74145    291.74145    47427.109    47427.109   -859.48124   -859.48124 
Loop time of 99.3874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.608 hours/ns, 10.062 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.651     | 98.651     | 98.651     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20251    | 0.20251    | 0.20251    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4705     | 0.4705     | 0.4705     |   0.0 |  0.47
Other   |            | 0.06373    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52012e+06 ave 2.52012e+06 max 2.52012e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520120
Ave neighs/atom = 630.03
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 = 293.140148666077, Press = 3.20166153270257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13836.183   -13836.183   -13986.987   -13986.987    291.74145    291.74145    47427.109    47427.109   -859.48124   -859.48124 
   10000   -13832.751   -13832.751   -13986.252   -13986.252    296.95882    296.95882    47374.421    47374.421    761.50508    761.50508 
Loop time of 92.6123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.933 ns/day, 25.726 hours/ns, 10.798 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.21      | 92.21      | 92.21      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12277    | 0.12277    | 0.12277    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2365     | 0.2365     | 0.2365     |   0.0 |  0.26
Other   |            | 0.04337    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5169e+06 ave 2.5169e+06 max 2.5169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516900
Ave neighs/atom = 629.225
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 = 292.949638800232, Press = 0.349391612818253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13832.751   -13832.751   -13986.252   -13986.252    296.95882    296.95882    47374.421    47374.421    761.50508    761.50508 
   11000   -13834.195   -13834.195   -13989.151   -13989.151     299.7741     299.7741    47441.239    47441.239   -1308.4489   -1308.4489 
Loop time of 90.4812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.955 ns/day, 25.134 hours/ns, 11.052 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.019     | 90.019     | 90.019     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14138    | 0.14138    | 0.14138    |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29758    | 0.29758    | 0.29758    |   0.0 |  0.33
Other   |            | 0.02336    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51954e+06 ave 2.51954e+06 max 2.51954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519536
Ave neighs/atom = 629.884
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 = 292.905580107372, Press = 2.62505824208685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.195   -13834.195   -13989.151   -13989.151     299.7741     299.7741    47441.239    47441.239   -1308.4489   -1308.4489 
   12000   -13833.681   -13833.681   -13986.963   -13986.963    296.53468    296.53468     47339.59     47339.59     1750.033     1750.033 
Loop time of 94.7866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.330 hours/ns, 10.550 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.242     | 94.242     | 94.242     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18259    | 0.18259    | 0.18259    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33781    | 0.33781    | 0.33781    |   0.0 |  0.36
Other   |            | 0.02369    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51651e+06 ave 2.51651e+06 max 2.51651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516512
Ave neighs/atom = 629.128
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 = 293.016711241625, Press = -1.85157228867957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13833.681   -13833.681   -13986.963   -13986.963    296.53468    296.53468     47339.59     47339.59     1750.033     1750.033 
   13000   -13833.483   -13833.483   -13986.297   -13986.297    295.62945    295.62945    47476.907    47476.907    -2160.318    -2160.318 
Loop time of 101.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.849 ns/day, 28.284 hours/ns, 9.821 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.34     | 101.34     | 101.34     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14251    | 0.14251    | 0.14251    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31767    | 0.31767    | 0.31767    |   0.0 |  0.31
Other   |            | 0.02362    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5201e+06 ave 2.5201e+06 max 2.5201e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520102
Ave neighs/atom = 630.025
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 = 292.980676075765, Press = 5.06522386070071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13833.483   -13833.483   -13986.297   -13986.297    295.62945    295.62945    47476.907    47476.907    -2160.318    -2160.318 
   14000   -13839.733   -13839.733   -13986.882   -13986.882    284.66877    284.66877    47355.083    47355.083    1148.1468    1148.1468 
Loop time of 105.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.179 hours/ns, 9.520 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.55     | 104.55     | 104.55     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16202    | 0.16202    | 0.16202    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30781    | 0.30781    | 0.30781    |   0.0 |  0.29
Other   |            | 0.02336    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51446e+06 ave 2.51446e+06 max 2.51446e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2514464
Ave neighs/atom = 628.616
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 = 292.801624692792, Press = -0.843274219039802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13839.733   -13839.733   -13986.882   -13986.882    284.66877    284.66877    47355.083    47355.083    1148.1468    1148.1468 
   15000   -13833.128   -13833.128   -13985.194   -13985.194    294.18277    294.18277    47418.023    47418.023    -448.9359    -448.9359 
Loop time of 96.3264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.757 hours/ns, 10.381 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.922     | 95.922     | 95.922     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16331    | 0.16331    | 0.16331    |   0.0 |  0.17
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.21742    | 0.21742    | 0.21742    |   0.0 |  0.23
Other   |            | 0.02355    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52007e+06 ave 2.52007e+06 max 2.52007e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520066
Ave neighs/atom = 630.016
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 = 292.780193855428, Press = 1.89124576331001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13833.128   -13833.128   -13985.194   -13985.194    294.18277    294.18277    47418.023    47418.023    -448.9359    -448.9359 
   16000   -13840.196   -13840.196   -13986.911   -13986.911    283.82932    283.82932    47371.222    47371.222    673.00391    673.00391 
Loop time of 88.1819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.495 hours/ns, 11.340 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.769     | 87.769     | 87.769     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14246    | 0.14246    | 0.14246    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22722    | 0.22722    | 0.22722    |   0.0 |  0.26
Other   |            | 0.04351    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51734e+06 ave 2.51734e+06 max 2.51734e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517342
Ave neighs/atom = 629.336
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 = 292.651161457839, Press = 0.228540137003941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13840.196   -13840.196   -13986.911   -13986.911    283.82932    283.82932    47371.222    47371.222    673.00391    673.00391 
   17000   -13831.908   -13831.908   -13985.109   -13985.109    296.37751    296.37751    47423.634    47423.634   -575.90212   -575.90212 
Loop time of 90.2191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.958 ns/day, 25.061 hours/ns, 11.084 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.775     | 89.775     | 89.775     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14233    | 0.14233    | 0.14233    |   0.0 |  0.16
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.25777    | 0.25777    | 0.25777    |   0.0 |  0.29
Other   |            | 0.04361    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51934e+06 ave 2.51934e+06 max 2.51934e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519336
Ave neighs/atom = 629.834
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 = 292.618344471295, Press = 2.08170428963226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13831.908   -13831.908   -13985.109   -13985.109    296.37751    296.37751    47423.634    47423.634   -575.90212   -575.90212 
   18000   -13834.377   -13834.377   -13989.126   -13989.126     299.3716     299.3716    47360.537    47360.537    1025.3593    1025.3593 
Loop time of 85.3976 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.012 ns/day, 23.722 hours/ns, 11.710 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.894     | 84.894     | 84.894     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16275    | 0.16275    | 0.16275    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29719    | 0.29719    | 0.29719    |   0.0 |  0.35
Other   |            | 0.04355    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5167e+06 ave 2.5167e+06 max 2.5167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516702
Ave neighs/atom = 629.176
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 = 292.664348106747, Press = -2.97578981375939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13834.377   -13834.377   -13989.126   -13989.126     299.3716     299.3716    47360.537    47360.537    1025.3593    1025.3593 
   19000   -13830.549   -13830.549    -13982.02    -13982.02    293.03111    293.03111    47446.051    47446.051   -1044.4502   -1044.4502 
Loop time of 79.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.954 hours/ns, 12.652 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.551     | 78.551     | 78.551     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16223    | 0.16223    | 0.16223    |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25755    | 0.25755    | 0.25755    |   0.0 |  0.33
Other   |            | 0.06486    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51873e+06 ave 2.51873e+06 max 2.51873e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518726
Ave neighs/atom = 629.682
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 = 292.67609003217, Press = 3.99448190444062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13830.549   -13830.549    -13982.02    -13982.02    293.03111    293.03111    47446.051    47446.051   -1044.4502   -1044.4502 
   20000   -13834.465   -13834.465   -13986.796   -13986.796     294.6945     294.6945    47374.077    47374.077    707.72859    707.72859 
Loop time of 79.7473 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.083 ns/day, 22.152 hours/ns, 12.540 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.322     | 79.322     | 79.322     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.15
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.2791     | 0.2791     | 0.2791     |   0.0 |  0.35
Other   |            | 0.02364    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51643e+06 ave 2.51643e+06 max 2.51643e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516432
Ave neighs/atom = 629.108
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 = 292.818002427464, Press = -2.16858170524517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13834.465   -13834.465   -13986.796   -13986.796     294.6945     294.6945    47374.077    47374.077    707.72859    707.72859 
   21000   -13834.145   -13834.145   -13984.652   -13984.652    291.16708    291.16708     47418.69     47418.69   -486.45466   -486.45466 
Loop time of 77.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.591 hours/ns, 12.866 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.325     | 77.325     | 77.325     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25671    | 0.25671    | 0.25671    |   0.0 |  0.33
Other   |            | 0.0233     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51901e+06 ave 2.51901e+06 max 2.51901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519010
Ave neighs/atom = 629.753
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 = 292.820454929085, Press = 2.15728186898912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13834.145   -13834.145   -13984.652   -13984.652    291.16708    291.16708     47418.69     47418.69   -486.45466   -486.45466 
   22000    -13833.21    -13833.21   -13986.785   -13986.785    297.10062    297.10062     47385.86     47385.86    421.84392    421.84392 
Loop time of 76.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.207 hours/ns, 13.099 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.946     | 75.946     | 75.946     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081319   | 0.081319   | 0.081319   |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29328    | 0.29328    | 0.29328    |   0.0 |  0.38
Other   |            | 0.0234     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51759e+06 ave 2.51759e+06 max 2.51759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517592
Ave neighs/atom = 629.398
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 = 292.862322419254, Press = -1.10213062007711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13833.21    -13833.21   -13986.785   -13986.785    297.10062    297.10062     47385.86     47385.86    421.84392    421.84392 
   23000   -13835.421   -13835.421   -13987.082   -13987.082    293.39936    293.39936    47408.701    47408.701   -291.37336   -291.37336 
Loop time of 76.1138 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.143 hours/ns, 13.138 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.689     | 75.689     | 75.689     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14218    | 0.14218    | 0.14218    |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2186     | 0.2186     | 0.2186     |   0.0 |  0.29
Other   |            | 0.06382    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51852e+06 ave 2.51852e+06 max 2.51852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518522
Ave neighs/atom = 629.63
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 = 292.874126412082, Press = 1.1705546633753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13835.421   -13835.421   -13987.082   -13987.082    293.39936    293.39936    47408.701    47408.701   -291.37336   -291.37336 
   24000   -13832.402   -13832.402   -13986.098   -13986.098    297.33564    297.33564    47393.234    47393.234    243.21642    243.21642 
Loop time of 69.9012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.236 ns/day, 19.417 hours/ns, 14.306 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.577     | 69.577     | 69.577     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082919   | 0.082919   | 0.082919   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21785    | 0.21785    | 0.21785    |   0.0 |  0.31
Other   |            | 0.02345    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51739e+06 ave 2.51739e+06 max 2.51739e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517386
Ave neighs/atom = 629.346
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 = 292.889329971902, Press = -0.0726789082044621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13832.402   -13832.402   -13986.098   -13986.098    297.33564    297.33564    47393.234    47393.234    243.21642    243.21642 
   25000   -13836.052   -13836.052   -13986.311   -13986.311      290.687      290.687    47409.637    47409.637   -303.38311   -303.38311 
Loop time of 76.3974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.221 hours/ns, 13.089 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.015     | 76.015     | 76.015     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12189    | 0.12189    | 0.12189    |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23683    | 0.23683    | 0.23683    |   0.0 |  0.31
Other   |            | 0.02346    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5177e+06 ave 2.5177e+06 max 2.5177e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517700
Ave neighs/atom = 629.425
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 = 292.946387730087, Press = 0.696949586253997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13836.052   -13836.052   -13986.311   -13986.311      290.687      290.687    47409.637    47409.637   -303.38311   -303.38311 
   26000   -13829.952   -13829.952   -13985.093   -13985.093    300.12937    300.12937    47385.931    47385.931    585.50437    585.50437 
Loop time of 72.3983 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.111 hours/ns, 13.812 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.015     | 72.015     | 72.015     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10181    | 0.10181    | 0.10181    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25804    | 0.25804    | 0.25804    |   0.0 |  0.36
Other   |            | 0.02341    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51714e+06 ave 2.51714e+06 max 2.51714e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517136
Ave neighs/atom = 629.284
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 = 292.930266074095, Press = -0.928044191018552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13829.952   -13829.952   -13985.093   -13985.093    300.12937    300.12937    47385.931    47385.931    585.50437    585.50437 
   27000   -13833.974   -13833.974   -13983.329   -13983.329    288.93855    288.93855    47435.424    47435.424   -871.71206   -871.71206 
Loop time of 87.5937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.986 ns/day, 24.332 hours/ns, 11.416 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.153     | 87.153     | 87.153     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12444    | 0.12444    | 0.12444    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25178    | 0.25178    | 0.25178    |   0.0 |  0.29
Other   |            | 0.0643     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.518e+06 ave 2.518e+06 max 2.518e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517998
Ave neighs/atom = 629.5
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 = 292.929860085079, Press = 2.62806778324563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13833.974   -13833.974   -13983.329   -13983.329    288.93855    288.93855    47435.424    47435.424   -871.71206   -871.71206 
   28000   -13834.124   -13834.124    -13987.82    -13987.82    297.33412    297.33412    47371.378    47371.378    796.85235    796.85235 
Loop time of 79.0731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.965 hours/ns, 12.647 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.686     | 78.686     | 78.686     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11971    | 0.11971    | 0.11971    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20233    | 0.20233    | 0.20233    |   0.0 |  0.26
Other   |            | 0.06473    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51618e+06 ave 2.51618e+06 max 2.51618e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516184
Ave neighs/atom = 629.046
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.906651301234, Press = -1.85018026364177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13834.124   -13834.124    -13987.82    -13987.82    297.33412    297.33412    47371.378    47371.378    796.85235    796.85235 
   29000   -13829.442   -13829.442   -13984.511   -13984.511    299.99196    299.99196    47426.562    47426.562   -565.83702   -565.83702 
Loop time of 74.1598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.600 hours/ns, 13.484 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.739     | 73.739     | 73.739     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13455    | 0.13455    | 0.13455    |   0.0 |  0.18
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.26219    | 0.26219    | 0.26219    |   0.0 |  0.35
Other   |            | 0.02444    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51902e+06 ave 2.51902e+06 max 2.51902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519016
Ave neighs/atom = 629.754
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 = 292.919341555649, Press = 1.5116091187403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13829.442   -13829.442   -13984.511   -13984.511    299.99196    299.99196    47426.562    47426.562   -565.83702   -565.83702 
   30000   -13836.354   -13836.354   -13986.316   -13986.316    290.11137    290.11137     47389.76     47389.76    275.23723    275.23723 
Loop time of 70.4731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.226 ns/day, 19.576 hours/ns, 14.190 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.122     | 70.122     | 70.122     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12438    | 0.12438    | 0.12438    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20267    | 0.20267    | 0.20267    |   0.0 |  0.29
Other   |            | 0.0243     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51683e+06 ave 2.51683e+06 max 2.51683e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516830
Ave neighs/atom = 629.207
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.978728636385, Press = -0.562648869858305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13836.354   -13836.354   -13986.316   -13986.316    290.11137    290.11137     47389.76     47389.76    275.23723    275.23723 
   31000   -13831.315   -13831.315   -13986.693   -13986.693    300.58882    300.58882    47406.937    47406.937   -124.30078   -124.30078 
Loop time of 66.8829 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.571     | 66.571     | 66.571     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084989   | 0.084989   | 0.084989   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20265    | 0.20265    | 0.20265    |   0.0 |  0.30
Other   |            | 0.0246     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51822e+06 ave 2.51822e+06 max 2.51822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518218
Ave neighs/atom = 629.554
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 = 293.055454066454, Press = 0.564281821644524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13831.315   -13831.315   -13986.693   -13986.693    300.58882    300.58882    47406.937    47406.937   -124.30078   -124.30078 
   32000   -13835.489   -13835.489   -13986.414   -13986.414    291.97437    291.97437    47401.205    47401.205   -25.845234   -25.845234 
Loop time of 71.8573 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.960 hours/ns, 13.916 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.484     | 71.484     | 71.484     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085086   | 0.085086   | 0.085086   |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26235    | 0.26235    | 0.26235    |   0.0 |  0.37
Other   |            | 0.02545    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51778e+06 ave 2.51778e+06 max 2.51778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517780
Ave neighs/atom = 629.445
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47401.0005910915

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0