# 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 3.140962809324265*${_u_distance}
variable latticeconst_converted equal 3.140962809324265*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14096280932426
Lattice spacing in x,y,z = 3.14096 3.14096 3.14096
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000657082 secs

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

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004
pair_coeff * * Mo 
#=== END kim_interactions ====================================


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 30987.6314776899    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 30987.6314776899/(1*1*${_u_distance})
variable      V0_metal equal 30987.6314776899/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 30987.6314776899*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 30987.6314776899 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.5437
  ghost atom cutoff = 11.5437
  binsize = 5.77186, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.5437
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13426.69    -13426.69   -13507.605   -13507.605       313.15       313.15    30987.631    30987.631    2789.1127    2789.1127 
    1000   -13346.757   -13346.757   -13426.702   -13426.702    309.39373    309.39373     31129.26     31129.26    1880.8243    1880.8243 
Loop time of 46.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.984 hours/ns, 21.395 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.369     | 46.369     | 46.369     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17999    | 0.17999    | 0.17999    |   0.0 |  0.39
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.17413    | 0.17413    | 0.17413    |   0.0 |  0.37
Other   |            | 0.0177     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  820000 ave 820000 max 820000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820000
Ave neighs/atom = 410
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13346.757   -13346.757   -13426.702   -13426.702    309.39373    309.39373     31129.26     31129.26    1880.8243    1880.8243 
    2000   -13348.837   -13348.837   -13431.753   -13431.753    320.89334    320.89334     31183.47     31183.47   -2192.6319   -2192.6319 
Loop time of 45.9166 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.882 ns/day, 12.755 hours/ns, 21.779 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.547     | 45.547     | 45.547     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14446    | 0.14446    | 0.14446    |   0.0 |  0.31
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.2073     | 0.2073     | 0.2073     |   0.0 |  0.45
Other   |            | 0.0177     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  816390 ave 816390 max 816390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816390
Ave neighs/atom = 408.195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13348.837   -13348.837   -13431.753   -13431.753    320.89334    320.89334     31183.47     31183.47   -2192.6319   -2192.6319 
    3000   -13377.539   -13377.539   -13459.792   -13459.792    318.32774    318.32774    31206.868    31206.868   -2075.4466   -2075.4466 
Loop time of 34.7973 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.483 ns/day, 9.666 hours/ns, 28.738 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.431     | 34.431     | 34.431     |   0.0 | 98.95
Neigh   | 0.056555   | 0.056555   | 0.056555   |   0.0 |  0.16
Comm    | 0.13069    | 0.13069    | 0.13069    |   0.0 |  0.38
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.15889    | 0.15889    | 0.15889    |   0.0 |  0.46
Other   |            | 0.02027    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8512 ave 8512 max 8512 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:  815504 ave 815504 max 815504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815504
Ave neighs/atom = 407.752
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13377.539   -13377.539   -13459.792   -13459.792    318.32774    318.32774    31206.868    31206.868   -2075.4466   -2075.4466 
    4000   -13383.264   -13383.264   -13460.025   -13460.025    297.07076    297.07076    31196.513    31196.513    -952.3002    -952.3002 
Loop time of 31.3344 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.757 ns/day, 8.704 hours/ns, 31.914 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.054     | 31.054     | 31.054     |   0.0 | 99.11
Neigh   | 0.029532   | 0.029532   | 0.029532   |   0.0 |  0.09
Comm    | 0.069017   | 0.069017   | 0.069017   |   0.0 |  0.22
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.16324    | 0.16324    | 0.16324    |   0.0 |  0.52
Other   |            | 0.0182     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8455 ave 8455 max 8455 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:  816804 ave 816804 max 816804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816804
Ave neighs/atom = 408.402
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13383.264   -13383.264   -13460.025   -13460.025    297.07076    297.07076    31196.513    31196.513    -952.3002    -952.3002 
    5000   -13378.327   -13378.327    -13457.91    -13457.91    307.99484    307.99484    31194.601    31194.601   -176.60802   -176.60802 
Loop time of 28.8286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.619     | 28.619     | 28.619     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073272   | 0.073272   | 0.073272   |   0.0 |  0.25
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.11649    | 0.11649    | 0.11649    |   0.0 |  0.40
Other   |            | 0.01969    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8506 ave 8506 max 8506 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:  816194 ave 816194 max 816194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816194
Ave neighs/atom = 408.097
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.770206535602, Press = 114.240733631901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13378.327   -13378.327    -13457.91    -13457.91    307.99484    307.99484    31194.601    31194.601   -176.60802   -176.60802 
    6000   -13377.101   -13377.101   -13458.647   -13458.647    315.59242    315.59242    31189.811    31189.811   -99.389142   -99.389142 
Loop time of 28.1348 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.071 ns/day, 7.815 hours/ns, 35.543 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.903     | 27.903     | 27.903     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068912   | 0.068912   | 0.068912   |   0.0 |  0.24
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13949    | 0.13949    | 0.13949    |   0.0 |  0.50
Other   |            | 0.02332    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8506 ave 8506 max 8506 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:  816110 ave 816110 max 816110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816110
Ave neighs/atom = 408.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.17029538916, Press = 29.4795193056365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13377.101   -13377.101   -13458.647   -13458.647    315.59242    315.59242    31189.811    31189.811   -99.389142   -99.389142 
    7000   -13376.478   -13376.478   -13457.534   -13457.534    313.69655    313.69655    31158.579    31158.579    3424.0661    3424.0661 
Loop time of 30.2866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.853 ns/day, 8.413 hours/ns, 33.018 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    | 29.998     | 29.998     | 29.998     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11888    | 0.11888    | 0.11888    |   0.0 |  0.39
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13867    | 0.13867    | 0.13867    |   0.0 |  0.46
Other   |            | 0.03057    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8517 ave 8517 max 8517 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:  816020 ave 816020 max 816020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816020
Ave neighs/atom = 408.01
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.653965293091, Press = 17.0012844454961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13376.478   -13376.478   -13457.534   -13457.534    313.69655    313.69655    31158.579    31158.579    3424.0661    3424.0661 
    8000   -13373.853   -13373.853   -13454.482   -13454.482    312.04231    312.04231    31160.102    31160.102    3031.6702    3031.6702 
Loop time of 33.7576 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.559 ns/day, 9.377 hours/ns, 29.623 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.502     | 33.502     | 33.502     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067707   | 0.067707   | 0.067707   |   0.0 |  0.20
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.17001    | 0.17001    | 0.17001    |   0.0 |  0.50
Other   |            | 0.01776    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8505 ave 8505 max 8505 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:  816934 ave 816934 max 816934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816934
Ave neighs/atom = 408.467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.989512107598, Press = -3.06598027248672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13373.853   -13373.853   -13454.482   -13454.482    312.04231    312.04231    31160.102    31160.102    3031.6702    3031.6702 
    9000   -13377.265   -13377.265   -13458.428   -13458.428    314.10773    314.10773    31199.829    31199.829   -587.52338   -587.52338 
Loop time of 29.7464 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.905 ns/day, 8.263 hours/ns, 33.618 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.517     | 29.517     | 29.517     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08595    | 0.08595    | 0.08595    |   0.0 |  0.29
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12522    | 0.12522    | 0.12522    |   0.0 |  0.42
Other   |            | 0.01836    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8533 ave 8533 max 8533 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:  815758 ave 815758 max 815758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815758
Ave neighs/atom = 407.879
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.432019426109, Press = -9.03297720922632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13377.265   -13377.265   -13458.428   -13458.428    314.10773    314.10773    31199.829    31199.829   -587.52338   -587.52338 
   10000   -13380.764   -13380.764   -13460.256   -13460.256    307.64142    307.64142    31210.257    31210.257   -1672.2856   -1672.2856 
Loop time of 32.2559 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.679 ns/day, 8.960 hours/ns, 31.002 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.998     | 31.998     | 31.998     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094824   | 0.094824   | 0.094824   |   0.0 |  0.29
Output  | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 |   0.0 |  0.00
Modify  | 0.14549    | 0.14549    | 0.14549    |   0.0 |  0.45
Other   |            | 0.01745    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8487 ave 8487 max 8487 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:  815432 ave 815432 max 815432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815432
Ave neighs/atom = 407.716
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.503412775711, Press = -3.44084259441569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13380.764   -13380.764   -13460.256   -13460.256    307.64142    307.64142    31210.257    31210.257   -1672.2856   -1672.2856 
   11000   -13375.861   -13375.861   -13459.144   -13459.144    322.31524    322.31524    31203.216    31203.216   -1113.3038   -1113.3038 
Loop time of 36.1668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.389 ns/day, 10.046 hours/ns, 27.650 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.847     | 35.847     | 35.847     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097831   | 0.097831   | 0.097831   |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.20484    | 0.20484    | 0.20484    |   0.0 |  0.57
Other   |            | 0.01759    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8490 ave 8490 max 8490 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:  815408 ave 815408 max 815408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815408
Ave neighs/atom = 407.704
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.103866177177, Press = 3.51270515815931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13375.861   -13375.861   -13459.144   -13459.144    322.31524    322.31524    31203.216    31203.216   -1113.3038   -1113.3038 
   12000   -13377.291   -13377.291   -13457.995   -13457.995    312.33366    312.33366    31180.336    31180.336    1469.0615    1469.0615 
Loop time of 45.2095 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.911 ns/day, 12.558 hours/ns, 22.119 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.815     | 44.815     | 44.815     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13951    | 0.13951    | 0.13951    |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.23762    | 0.23762    | 0.23762    |   0.0 |  0.53
Other   |            | 0.01738    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8510 ave 8510 max 8510 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:  814980 ave 814980 max 814980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814980
Ave neighs/atom = 407.49
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.140594081006, Press = 3.61991169105883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13377.291   -13377.291   -13457.995   -13457.995    312.33366    312.33366    31180.336    31180.336    1469.0615    1469.0615 
   13000   -13380.841   -13380.841   -13459.286   -13459.286    303.59036    303.59036    31158.221    31158.221    3054.1689    3054.1689 
Loop time of 33.8185 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.555 ns/day, 9.394 hours/ns, 29.570 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.46      | 33.46      | 33.46      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13677    | 0.13677    | 0.13677    |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20396    | 0.20396    | 0.20396    |   0.0 |  0.60
Other   |            | 0.0177     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8490 ave 8490 max 8490 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:  816160 ave 816160 max 816160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816160
Ave neighs/atom = 408.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.359924171633, Press = -1.54949207874859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13380.841   -13380.841   -13459.286   -13459.286    303.59036    303.59036    31158.221    31158.221    3054.1689    3054.1689 
   14000   -13376.934   -13376.934   -13458.994   -13458.994    317.57949    317.57949    31179.187    31179.187    1235.4044    1235.4044 
Loop time of 35.5827 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.428 ns/day, 9.884 hours/ns, 28.104 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    | 35.246     | 35.246     | 35.246     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12442    | 0.12442    | 0.12442    |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19497    | 0.19497    | 0.19497    |   0.0 |  0.55
Other   |            | 0.01752    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8497 ave 8497 max 8497 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:  816826 ave 816826 max 816826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816826
Ave neighs/atom = 408.413
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.276664419688, Press = -15.8343673299346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13376.934   -13376.934   -13458.994   -13458.994    317.57949    317.57949    31179.187    31179.187    1235.4044    1235.4044 
   15000   -13372.709   -13372.709   -13456.041   -13456.041    322.50286    322.50286    31230.116    31230.116   -2892.9461   -2892.9461 
Loop time of 32.2305 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.681 ns/day, 8.953 hours/ns, 31.026 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.951     | 31.951     | 31.951     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096859   | 0.096859   | 0.096859   |   0.0 |  0.30
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.16551    | 0.16551    | 0.16551    |   0.0 |  0.51
Other   |            | 0.01759    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8504 ave 8504 max 8504 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:  815874 ave 815874 max 815874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815874
Ave neighs/atom = 407.937
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.402977826077, Press = -3.14179706904872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13372.709   -13372.709   -13456.041   -13456.041    322.50286    322.50286    31230.116    31230.116   -2892.9461   -2892.9461 
   16000   -13379.293   -13379.293   -13458.278   -13458.278    305.67951    305.67951    31210.583    31210.583    -1686.384    -1686.384 
Loop time of 29.1532 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.964 ns/day, 8.098 hours/ns, 34.302 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.927     | 28.927     | 28.927     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078132   | 0.078132   | 0.078132   |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.13       | 0.13       | 0.13       |   0.0 |  0.45
Other   |            | 0.01756    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8489 ave 8489 max 8489 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:  814596 ave 814596 max 814596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814596
Ave neighs/atom = 407.298
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.572413482024, Press = 1.97179504406379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13379.293   -13379.293   -13458.278   -13458.278    305.67951    305.67951    31210.583    31210.583    -1686.384    -1686.384 
   17000   -13377.404   -13377.404   -13458.207   -13458.207    312.71469    312.71469    31196.421    31196.421    -190.9266    -190.9266 
Loop time of 32.8073 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.634 ns/day, 9.113 hours/ns, 30.481 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.574     | 32.574     | 32.574     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068066   | 0.068066   | 0.068066   |   0.0 |  0.21
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14711    | 0.14711    | 0.14711    |   0.0 |  0.45
Other   |            | 0.01789    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8503 ave 8503 max 8503 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:  815038 ave 815038 max 815038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815038
Ave neighs/atom = 407.519
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.372653988089, Press = 2.41396928349782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13377.404   -13377.404   -13458.207   -13458.207    312.71469    312.71469    31196.421    31196.421    -190.9266    -190.9266 
   18000   -13379.668   -13379.668    -13459.23    -13459.23    307.91329    307.91329    31178.281    31178.281    1393.7659    1393.7659 
Loop time of 34.6037 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.497 ns/day, 9.612 hours/ns, 28.899 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.327     | 34.327     | 34.327     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092949   | 0.092949   | 0.092949   |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16594    | 0.16594    | 0.16594    |   0.0 |  0.48
Other   |            | 0.01781    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8505 ave 8505 max 8505 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:  815482 ave 815482 max 815482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815482
Ave neighs/atom = 407.741
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.254042424836, Press = 0.907020423252566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13379.668   -13379.668    -13459.23    -13459.23    307.91329    307.91329    31178.281    31178.281    1393.7659    1393.7659 
   19000   -13376.943   -13376.943   -13457.894   -13457.894    313.28903    313.28903     31165.16     31165.16    2640.8326    2640.8326 
Loop time of 39.3746 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.194 ns/day, 10.937 hours/ns, 25.397 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    | 39.109     | 39.109     | 39.109     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079495   | 0.079495   | 0.079495   |   0.0 |  0.20
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15028    | 0.15028    | 0.15028    |   0.0 |  0.38
Other   |            | 0.0357     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8489 ave 8489 max 8489 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:  816248 ave 816248 max 816248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816248
Ave neighs/atom = 408.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.241617554351, Press = -2.67757734120668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13376.943   -13376.943   -13457.894   -13457.894    313.28903    313.28903     31165.16     31165.16    2640.8326    2640.8326 
   20000   -13375.335   -13375.335   -13456.915   -13456.915    315.72313    315.72313    31216.909    31216.909    -1842.011    -1842.011 
Loop time of 32.8078 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.634 ns/day, 9.113 hours/ns, 30.481 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.515     | 32.515     | 32.515     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080409   | 0.080409   | 0.080409   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18169    | 0.18169    | 0.18169    |   0.0 |  0.55
Other   |            | 0.03054    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8503 ave 8503 max 8503 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:  816092 ave 816092 max 816092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 816092
Ave neighs/atom = 408.046
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 = 313.25686930044, Press = -3.67267574263949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13375.335   -13375.335   -13456.915   -13456.915    315.72313    315.72313    31216.909    31216.909    -1842.011    -1842.011 
   21000   -13379.252   -13379.252   -13459.335   -13459.335    309.93201    309.93201    31226.928    31226.928   -3119.8632   -3119.8632 
Loop time of 31.8946 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.709 ns/day, 8.860 hours/ns, 31.353 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.652     | 31.652     | 31.652     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067559   | 0.067559   | 0.067559   |   0.0 |  0.21
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15733    | 0.15733    | 0.15733    |   0.0 |  0.49
Other   |            | 0.01741    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8498 ave 8498 max 8498 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:  814806 ave 814806 max 814806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814806
Ave neighs/atom = 407.403
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31193.5293103254

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0