# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.1435002833604813*${_u_distance}
variable latticeconst_converted equal 3.1435002833604813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14350028336048
Lattice spacing in x,y,z = 3.1435 3.1435 3.1435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.435 31.435 31.435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000311136 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31062.7936380339 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.0166
  ghost atom cutoff = 10.0166
  binsize = 5.00828, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.0166
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13301.344   -13301.344   -13387.426   -13387.426       333.15       333.15    31062.794    31062.794    2959.9976    2959.9976 
    1000   -13216.079   -13216.079   -13302.091   -13302.091    332.87344    332.87344    31258.921    31258.921   -2981.9205   -2981.9205 
Loop time of 14.0805 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.136 ns/day, 3.911 hours/ns, 71.020 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.915     | 13.915     | 13.915     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060724   | 0.060724   | 0.060724   |   0.0 |  0.43
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.086133   | 0.086133   | 0.086133   |   0.0 |  0.61
Other   |            | 0.01874    |            |       |  0.13

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

Total # of neighbors = 564000
Ave neighs/atom = 282
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13216.079   -13216.079   -13302.091   -13302.091    332.87344    332.87344    31258.921    31258.921   -2981.9205   -2981.9205 
    2000   -13218.414   -13218.414   -13305.987   -13305.987    338.91574    338.91574    31211.536    31211.536    1998.9699    1998.9699 
Loop time of 15.3808 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.617 ns/day, 4.272 hours/ns, 65.016 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.204     | 15.204     | 15.204     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061133   | 0.061133   | 0.061133   |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.10262    | 0.10262    | 0.10262    |   0.0 |  0.67
Other   |            | 0.01295    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  545994 ave 545994 max 545994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 545994
Ave neighs/atom = 272.997
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13218.414   -13218.414   -13305.987   -13305.987    338.91574    338.91574    31211.536    31211.536    1998.9699    1998.9699 
    3000   -13229.935   -13229.935   -13318.156   -13318.156    341.42472    341.42472    31287.764    31287.764   -1279.3514   -1279.3514 
Loop time of 15.9057 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.432 ns/day, 4.418 hours/ns, 62.870 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.679     | 15.679     | 15.679     |   0.0 | 98.57
Neigh   | 0.012059   | 0.012059   | 0.012059   |   0.0 |  0.08
Comm    | 0.040895   | 0.040895   | 0.040895   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.14112    | 0.14112    | 0.14112    |   0.0 |  0.89
Other   |            | 0.03297    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6910 ave 6910 max 6910 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:  548982 ave 548982 max 548982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548982
Ave neighs/atom = 274.491
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13229.935   -13229.935   -13318.156   -13318.156    341.42472    341.42472    31287.764    31287.764   -1279.3514   -1279.3514 
    4000   -13248.659   -13248.659   -13333.235   -13333.235    327.31671    327.31671    31245.398    31245.398    601.71316    601.71316 
Loop time of 14.8989 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.799 ns/day, 4.139 hours/ns, 67.119 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.719     | 14.719     | 14.719     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060107   | 0.060107   | 0.060107   |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.10035    | 0.10035    | 0.10035    |   0.0 |  0.67
Other   |            | 0.01899    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6849 ave 6849 max 6849 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:  549780 ave 549780 max 549780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549780
Ave neighs/atom = 274.89
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13248.659   -13248.659   -13333.235   -13333.235    327.31671    327.31671    31245.398    31245.398    601.71316    601.71316 
    5000   -13250.299   -13250.299     -13333.9     -13333.9    323.54453    323.54453    31264.168    31264.168    -985.6928    -985.6928 
Loop time of 14.6738 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.888 ns/day, 4.076 hours/ns, 68.148 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.521     | 14.521     | 14.521     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039788   | 0.039788   | 0.039788   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.099909   | 0.099909   | 0.099909   |   0.0 |  0.68
Other   |            | 0.01282    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6857 ave 6857 max 6857 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:  549702 ave 549702 max 549702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549702
Ave neighs/atom = 274.851
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 = 326.929899902047, Press = -46.4220816534376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13250.299   -13250.299     -13333.9     -13333.9    323.54453    323.54453    31264.168    31264.168    -985.6928    -985.6928 
    6000   -13245.367   -13245.367   -13329.591   -13329.591    325.95181    325.95181    31259.303    31259.303    835.63027    835.63027 
Loop time of 14.9538 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.778 ns/day, 4.154 hours/ns, 66.873 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.758     | 14.758     | 14.758     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059779   | 0.059779   | 0.059779   |   0.0 |  0.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12356    | 0.12356    | 0.12356    |   0.0 |  0.83
Other   |            | 0.0128     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6849 ave 6849 max 6849 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:  549902 ave 549902 max 549902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549902
Ave neighs/atom = 274.951
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 = 331.687517568889, Press = 101.361113786937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13245.367   -13245.367   -13329.591   -13329.591    325.95181    325.95181    31259.303    31259.303    835.63027    835.63027 
    7000   -13251.475   -13251.475   -13336.388   -13336.388     328.6232     328.6232     31246.88     31246.88    760.49446    760.49446 
Loop time of 13.9122 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.210 ns/day, 3.864 hours/ns, 71.879 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.776     | 13.776     | 13.776     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039666   | 0.039666   | 0.039666   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.083464   | 0.083464   | 0.083464   |   0.0 |  0.60
Other   |            | 0.01276    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6831 ave 6831 max 6831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551554 ave 551554 max 551554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551554
Ave neighs/atom = 275.777
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 = 331.730571670843, Press = -18.5196527271075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13251.475   -13251.475   -13336.388   -13336.388     328.6232     328.6232     31246.88     31246.88    760.49446    760.49446 
    8000   -13245.953   -13245.953   -13332.991   -13332.991    336.84495    336.84495    31273.524    31273.524   -1251.2367   -1251.2367 
Loop time of 13.6422 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.333 ns/day, 3.790 hours/ns, 73.302 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.446     | 13.446     | 13.446     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079657   | 0.079657   | 0.079657   |   0.0 |  0.58
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.10392    | 0.10392    | 0.10392    |   0.0 |  0.76
Other   |            | 0.01284    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6844 ave 6844 max 6844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550836 ave 550836 max 550836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550836
Ave neighs/atom = 275.418
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 = 332.147525787153, Press = 20.1224425946999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13245.953   -13245.953   -13332.991   -13332.991    336.84495    336.84495    31273.524    31273.524   -1251.2367   -1251.2367 
    9000    -13244.06    -13244.06   -13332.117   -13332.117    340.78738    340.78738    31256.594    31256.594    1028.1034    1028.1034 
Loop time of 15.5726 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.548 ns/day, 4.326 hours/ns, 64.215 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.336     | 15.336     | 15.336     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059689   | 0.059689   | 0.059689   |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1637     | 0.1637     | 0.1637     |   0.0 |  1.05
Other   |            | 0.0128     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6845 ave 6845 max 6845 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:  550784 ave 550784 max 550784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550784
Ave neighs/atom = 275.392
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 = 332.46623658378, Press = 7.79705792989803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13244.06    -13244.06   -13332.117   -13332.117    340.78738    340.78738    31256.594    31256.594    1028.1034    1028.1034 
   10000   -13247.708   -13247.708   -13332.543   -13332.543    328.32318    328.32318    31263.384    31263.384   -184.98431   -184.98431 
Loop time of 15.3256 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.638 ns/day, 4.257 hours/ns, 65.250 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.169     | 15.169     | 15.169     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039535   | 0.039535   | 0.039535   |   0.0 |  0.26
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10379    | 0.10379    | 0.10379    |   0.0 |  0.68
Other   |            | 0.0129     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551032 ave 551032 max 551032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551032
Ave neighs/atom = 275.516
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 = 333.045315310539, Press = 5.51818359640556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13247.708   -13247.708   -13332.543   -13332.543    328.32318    328.32318    31263.384    31263.384   -184.98431   -184.98431 
   11000   -13247.951   -13247.951    -13333.45    -13333.45    330.88798    330.88798    31252.669    31252.669    963.95671    963.95671 
Loop time of 13.7443 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.286 ns/day, 3.818 hours/ns, 72.758 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.609     | 13.609     | 13.609     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039534   | 0.039534   | 0.039534   |   0.0 |  0.29
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.083006   | 0.083006   | 0.083006   |   0.0 |  0.60
Other   |            | 0.01262    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6828 ave 6828 max 6828 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:  550428 ave 550428 max 550428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550428
Ave neighs/atom = 275.214
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 = 332.524718905975, Press = 5.45622822520173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13247.951   -13247.951    -13333.45    -13333.45    330.88798    330.88798    31252.669    31252.669    963.95671    963.95671 
   12000   -13243.541   -13243.541   -13331.931   -13331.931    342.07911    342.07911    31288.443    31288.443   -1788.0492   -1788.0492 
Loop time of 12.3716 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.984 ns/day, 3.437 hours/ns, 80.830 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.195     | 12.195     | 12.195     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059388   | 0.059388   | 0.059388   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10417    | 0.10417    | 0.10417    |   0.0 |  0.84
Other   |            | 0.01266    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6826 ave 6826 max 6826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550920 ave 550920 max 550920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550920
Ave neighs/atom = 275.46
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 = 332.770921190315, Press = 6.23881040045157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13243.541   -13243.541   -13331.931   -13331.931    342.07911    342.07911    31288.443    31288.443   -1788.0492   -1788.0492 
   13000   -13246.805   -13246.805   -13333.973   -13333.973    337.34701    337.34701    31235.999    31235.999    2288.6762    2288.6762 
Loop time of 12.6859 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.811 ns/day, 3.524 hours/ns, 78.827 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.47      | 12.47      | 12.47      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059518   | 0.059518   | 0.059518   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12328    | 0.12328    | 0.12328    |   0.0 |  0.97
Other   |            | 0.03269    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550820 ave 550820 max 550820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550820
Ave neighs/atom = 275.41
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 = 332.860735577195, Press = 2.40672816605459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13246.805   -13246.805   -13333.973   -13333.973    337.34701    337.34701    31235.999    31235.999    2288.6762    2288.6762 
   14000   -13244.534   -13244.534   -13332.649   -13332.649    341.01548    341.01548    31313.498    31313.498   -4446.9427   -4446.9427 
Loop time of 12.6599 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.825 ns/day, 3.517 hours/ns, 78.990 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.485     | 12.485     | 12.485     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060319   | 0.060319   | 0.060319   |   0.0 |  0.48
Output  | 0.016819   | 0.016819   | 0.016819   |   0.0 |  0.13
Modify  | 0.084116   | 0.084116   | 0.084116   |   0.0 |  0.66
Other   |            | 0.01311    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6839 ave 6839 max 6839 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:  551004 ave 551004 max 551004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551004
Ave neighs/atom = 275.502
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 = 333.181690119296, Press = 5.85758774717841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13244.534   -13244.534   -13332.649   -13332.649    341.01548    341.01548    31313.498    31313.498   -4446.9427   -4446.9427 
   15000    -13246.16    -13246.16   -13332.621   -13332.621    334.61401    334.61401    31233.302    31233.302     3072.553     3072.553 
Loop time of 12.8562 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.721 ns/day, 3.571 hours/ns, 77.784 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.686     | 12.686     | 12.686     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040989   | 0.040989   | 0.040989   |   0.0 |  0.32
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.11448    | 0.11448    | 0.11448    |   0.0 |  0.89
Other   |            | 0.01471    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6837 ave 6837 max 6837 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:  549906 ave 549906 max 549906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549906
Ave neighs/atom = 274.953
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 = 333.158045618828, Press = 2.88779175325327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13246.16    -13246.16   -13332.621   -13332.621    334.61401    334.61401    31233.302    31233.302     3072.553     3072.553 
   16000   -13244.513   -13244.513   -13330.697   -13330.697    333.54175    333.54175    31272.397    31272.397   -673.68524   -673.68524 
Loop time of 12.0583 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.165 ns/day, 3.350 hours/ns, 82.930 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.9       | 11.9       | 11.9       |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041089   | 0.041089   | 0.041089   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.87
Other   |            | 0.01266    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6813 ave 6813 max 6813 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:  552042 ave 552042 max 552042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552042
Ave neighs/atom = 276.021
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 = 333.547358134073, Press = 2.0754005435993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13244.513   -13244.513   -13330.697   -13330.697    333.54175    333.54175    31272.397    31272.397   -673.68524   -673.68524 
   17000   -13249.808   -13249.808   -13334.332   -13334.332    327.11801    327.11801    31258.721    31258.721    328.89339    328.89339 
Loop time of 10.7219 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.058 ns/day, 2.978 hours/ns, 93.267 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.547     | 10.547     | 10.547     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079319   | 0.079319   | 0.079319   |   0.0 |  0.74
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.08314    | 0.08314    | 0.08314    |   0.0 |  0.78
Other   |            | 0.01289    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550268 ave 550268 max 550268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550268
Ave neighs/atom = 275.134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.410125034317, Press = 3.71587121975765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13249.808   -13249.808   -13334.332   -13334.332    327.11801    327.11801    31258.721    31258.721    328.89339    328.89339 
   18000   -13245.343   -13245.343   -13332.797   -13332.797    338.45784    338.45784    31268.654    31268.654   -201.25562   -201.25562 
Loop time of 16.7593 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.155 ns/day, 4.655 hours/ns, 59.668 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.562     | 16.562     | 16.562     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060256   | 0.060256   | 0.060256   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10419    | 0.10419    | 0.10419    |   0.0 |  0.62
Other   |            | 0.03291    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6824 ave 6824 max 6824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550982 ave 550982 max 550982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550982
Ave neighs/atom = 275.491
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 = 333.405776850658, Press = 0.840201014642772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13245.343   -13245.343   -13332.797   -13332.797    338.45784    338.45784    31268.654    31268.654   -201.25562   -201.25562 
   19000   -13247.323   -13247.323   -13330.171   -13330.171    320.62885    320.62885    31260.314    31260.314    529.28476    529.28476 
Loop time of 15.689 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.507 ns/day, 4.358 hours/ns, 63.739 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.472     | 15.472     | 15.472     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080204   | 0.080204   | 0.080204   |   0.0 |  0.51
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12365    | 0.12365    | 0.12365    |   0.0 |  0.79
Other   |            | 0.01281    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 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:  551168 ave 551168 max 551168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551168
Ave neighs/atom = 275.584
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 = 333.381081907539, Press = 3.29307037683854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13247.323   -13247.323   -13330.171   -13330.171    320.62885    320.62885    31260.314    31260.314    529.28476    529.28476 
   20000   -13244.773   -13244.773   -13330.003   -13330.003    329.84937    329.84937    31274.127    31274.127   -540.28436   -540.28436 
Loop time of 13.6694 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.321 ns/day, 3.797 hours/ns, 73.156 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    | 13.393     | 13.393     | 13.393     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11978    | 0.11978    | 0.11978    |   0.0 |  0.88
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.14385    | 0.14385    | 0.14385    |   0.0 |  1.05
Other   |            | 0.01281    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6823 ave 6823 max 6823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550504 ave 550504 max 550504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550504
Ave neighs/atom = 275.252
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 = 333.346532206303, Press = -1.10579782363895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13244.773   -13244.773   -13330.003   -13330.003    329.84937    329.84937    31274.127    31274.127   -540.28436   -540.28436 
   21000   -13247.249   -13247.249   -13333.248   -13333.248    332.82706    332.82706    31260.505    31260.505    285.96717    285.96717 
Loop time of 16.6144 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.200 ns/day, 4.615 hours/ns, 60.189 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.458     | 16.458     | 16.458     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039901   | 0.039901   | 0.039901   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.104      | 0.104      | 0.104      |   0.0 |  0.63
Other   |            | 0.01287    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6833 ave 6833 max 6833 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:  551066 ave 551066 max 551066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551066
Ave neighs/atom = 275.533
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 = 333.248620155318, Press = 4.99670026291479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13247.249   -13247.249   -13333.248   -13333.248    332.82706    332.82706    31260.505    31260.505    285.96717    285.96717 
   22000   -13243.614   -13243.614   -13330.349   -13330.349    335.67601    335.67601    31256.163    31256.163    1080.3295    1080.3295 
Loop time of 13.7654 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.277 ns/day, 3.824 hours/ns, 72.646 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.59      | 13.59      | 13.59      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039809   | 0.039809   | 0.039809   |   0.0 |  0.29
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.89
Other   |            | 0.01274    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  551354 ave 551354 max 551354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551354
Ave neighs/atom = 275.677
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 = 333.209333005395, Press = -2.10609348162166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13243.614   -13243.614   -13330.349   -13330.349    335.67601    335.67601    31256.163    31256.163    1080.3295    1080.3295 
   23000   -13245.362   -13245.362   -13332.557   -13332.557    337.45495    337.45495    31285.685    31285.685   -1764.8853   -1764.8853 
Loop time of 15.5106 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.570 ns/day, 4.308 hours/ns, 64.472 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.375     | 15.375     | 15.375     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039555   | 0.039555   | 0.039555   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.083      | 0.083      | 0.083      |   0.0 |  0.54
Other   |            | 0.01269    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6840 ave 6840 max 6840 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:  550942 ave 550942 max 550942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550942
Ave neighs/atom = 275.471
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 = 333.284126456382, Press = 3.49923713812859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13245.362   -13245.362   -13332.557   -13332.557    337.45495    337.45495    31285.685    31285.685   -1764.8853   -1764.8853 
   24000   -13248.499   -13248.499   -13335.536   -13335.536     336.8398     336.8398    31251.756    31251.756    858.47268    858.47268 
Loop time of 16.3424 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.287 ns/day, 4.540 hours/ns, 61.191 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.106     | 16.106     | 16.106     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039399   | 0.039399   | 0.039399   |   0.0 |  0.24
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.16376    | 0.16376    | 0.16376    |   0.0 |  1.00
Other   |            | 0.0327     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550848 ave 550848 max 550848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550848
Ave neighs/atom = 275.424
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 = 333.297607112287, Press = -0.661158435280894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13248.499   -13248.499   -13335.536   -13335.536     336.8398     336.8398    31251.756    31251.756    858.47268    858.47268 
   25000   -13244.763   -13244.763   -13332.225   -13332.225    338.48873    338.48873    31282.771    31282.771   -1748.8009   -1748.8009 
Loop time of 14.5445 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.940 ns/day, 4.040 hours/ns, 68.754 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.389     | 14.389     | 14.389     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039686   | 0.039686   | 0.039686   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10328    | 0.10328    | 0.10328    |   0.0 |  0.71
Other   |            | 0.01258    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  551622 ave 551622 max 551622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551622
Ave neighs/atom = 275.811
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 = 333.129321173956, Press = 2.56014988917507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13244.763   -13244.763   -13332.225   -13332.225    338.48873    338.48873    31282.771    31282.771   -1748.8009   -1748.8009 
   26000   -13249.407   -13249.407   -13333.682   -13333.682    326.15557    326.15557    31249.498    31249.498    1148.0719    1148.0719 
Loop time of 14.6315 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.905 ns/day, 4.064 hours/ns, 68.346 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.333     | 14.333     | 14.333     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092698   | 0.092698   | 0.092698   |   0.0 |  0.63
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17334    | 0.17334    | 0.17334    |   0.0 |  1.18
Other   |            | 0.0327     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  550418 ave 550418 max 550418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550418
Ave neighs/atom = 275.209
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 = 333.072038521999, Press = 1.008769249124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13249.407   -13249.407   -13333.682   -13333.682    326.15557    326.15557    31249.498    31249.498    1148.0719    1148.0719 
   27000   -13246.599   -13246.599    -13332.63    -13332.63    332.95006    332.95006    31277.965    31277.965   -1170.8366   -1170.8366 
Loop time of 14.9292 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.787 ns/day, 4.147 hours/ns, 66.983 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.712     | 14.712     | 14.712     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060449   | 0.060449   | 0.060449   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14407    | 0.14407    | 0.14407    |   0.0 |  0.97
Other   |            | 0.01282    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  551192 ave 551192 max 551192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551192
Ave neighs/atom = 275.596
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31263.3020959029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0