# 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 3.139999896287918*${_u_distance}
variable latticeconst_converted equal 3.139999896287918*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.13999989628792
Lattice spacing in x,y,z = 3.14 3.14 3.14
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.4 31.4 31.4)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000266075 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 30959.1409323212    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30959.1409323212/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 30959.1409323212/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 30959.1409323212/(1*1*${_u_distance})
variable      V0_metal equal 30959.1409323212/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 30959.1409323212*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 30959.1409323212 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17719.045   -17719.045    -17799.96    -17799.96       313.15       313.15    30959.141    30959.141    2791.6022    2791.6022 
    1000    -17655.99    -17655.99   -17733.757   -17733.757    300.96748    300.96748    31220.384    31220.384    103.11942    103.11942 
Loop time of 12.1773 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.095 ns/day, 3.383 hours/ns, 82.120 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.953     | 11.953     | 11.953     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086811   | 0.086811   | 0.086811   |   0.0 |  0.71
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.10592    | 0.10592    | 0.10592    |   0.0 |  0.87
Other   |            | 0.03171    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17655.99    -17655.99   -17733.757   -17733.757    300.96748    300.96748    31220.384    31220.384    103.11942    103.11942 
    2000   -17647.091   -17647.091   -17731.617   -17731.617    327.12756    327.12756    31228.793    31228.793      286.338      286.338 
Loop time of 14.2549 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.061 ns/day, 3.960 hours/ns, 70.152 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.95      | 13.95      | 13.95      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046906   | 0.046906   | 0.046906   |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20587    | 0.20587    | 0.20587    |   0.0 |  1.44
Other   |            | 0.05188    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.002
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17647.091   -17647.091   -17731.617   -17731.617    327.12756    327.12756    31228.793    31228.793      286.338      286.338 
    3000   -17652.558   -17652.558   -17734.538   -17734.538    317.26785    317.26785    31231.515    31231.515   -1912.5345   -1912.5345 
Loop time of 13.5942 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.356 ns/day, 3.776 hours/ns, 73.561 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.388     | 13.388     | 13.388     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027019   | 0.027019   | 0.027019   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.14667    | 0.14667    | 0.14667    |   0.0 |  1.08
Other   |            | 0.03196    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224012 ave 224012 max 224012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224012
Ave neighs/atom = 112.006
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17652.558   -17652.558   -17734.538   -17734.538    317.26785    317.26785    31231.515    31231.515   -1912.5345   -1912.5345 
    4000   -17652.405   -17652.405   -17732.432   -17732.432    309.71112    309.71112    31233.043    31233.043    -1176.777    -1176.777 
Loop time of 11.5274 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.495 ns/day, 3.202 hours/ns, 86.750 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.333     | 11.333     | 11.333     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026329   | 0.026329   | 0.026329   |   0.0 |  0.23
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13578    | 0.13578    | 0.13578    |   0.0 |  1.18
Other   |            | 0.03186    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.001
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) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17652.405   -17652.405   -17732.432   -17732.432    309.71112    309.71112    31233.043    31233.043    -1176.777    -1176.777 
    5000   -17648.815   -17648.815   -17730.102   -17730.102    314.59036    314.59036     31227.56     31227.56    781.15465    781.15465 
Loop time of 13.9911 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.175 ns/day, 3.886 hours/ns, 71.474 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.743     | 13.743     | 13.743     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028695   | 0.028695   | 0.028695   |   0.0 |  0.21
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18708    | 0.18708    | 0.18708    |   0.0 |  1.34
Other   |            | 0.03183    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224010 ave 224010 max 224010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224010
Ave neighs/atom = 112.005
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 = 319.294808857184, Press = 246.822065156827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17648.815   -17648.815   -17730.102   -17730.102    314.59036    314.59036     31227.56     31227.56    781.15465    781.15465 
    6000    -17650.95    -17650.95   -17732.259   -17732.259    314.67526    314.67526    31196.522    31196.522    3877.7257    3877.7257 
Loop time of 12.5422 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.889 ns/day, 3.484 hours/ns, 79.731 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.334     | 12.334     | 12.334     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046546   | 0.046546   | 0.046546   |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14964    | 0.14964    | 0.14964    |   0.0 |  1.19
Other   |            | 0.01178    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224012 ave 224012 max 224012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224012
Ave neighs/atom = 112.006
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 = 312.021763878127, Press = 82.4572125475969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17650.95    -17650.95   -17732.259   -17732.259    314.67526    314.67526    31196.522    31196.522    3877.7257    3877.7257 
    7000   -17652.599   -17652.599   -17730.909   -17730.909    303.06429    303.06429    31226.638    31226.638   -48.576812   -48.576812 
Loop time of 12.7525 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.775 ns/day, 3.542 hours/ns, 78.416 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.563     | 12.563     | 12.563     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046358   | 0.046358   | 0.046358   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13105    | 0.13105    | 0.13105    |   0.0 |  1.03
Other   |            | 0.01189    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224008 ave 224008 max 224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.004
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 = 312.843045478743, Press = 4.30077668513843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17652.599   -17652.599   -17730.909   -17730.909    303.06429    303.06429    31226.638    31226.638   -48.576812   -48.576812 
    8000   -17652.704   -17652.704   -17732.445   -17732.445    308.60352    308.60352    31221.437    31221.437   -347.45636   -347.45636 
Loop time of 13.0673 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.612 ns/day, 3.630 hours/ns, 76.527 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.687     | 12.687     | 12.687     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12956    | 0.12956    | 0.12956    |   0.0 |  0.99
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21855    | 0.21855    | 0.21855    |   0.0 |  1.67
Other   |            | 0.03165    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.002
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 = 312.528574516592, Press = 19.835447576654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17652.704   -17652.704   -17732.445   -17732.445    308.60352    308.60352    31221.437    31221.437   -347.45636   -347.45636 
    9000   -17651.542   -17651.542   -17731.542   -17731.542    309.60686    309.60686    31227.256    31227.256   -648.89812   -648.89812 
Loop time of 14.306 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.039 ns/day, 3.974 hours/ns, 69.901 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.096     | 14.096     | 14.096     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026974   | 0.026974   | 0.026974   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15092    | 0.15092    | 0.15092    |   0.0 |  1.05
Other   |            | 0.03184    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224006 ave 224006 max 224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.003
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 = 312.546107771073, Press = 9.659451161426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17651.542   -17651.542   -17731.542   -17731.542    309.60686    309.60686    31227.256    31227.256   -648.89812   -648.89812 
   10000   -17648.993   -17648.993   -17730.711   -17730.711    316.25837    316.25837    31182.756    31182.756     5119.665     5119.665 
Loop time of 13.458 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.420 ns/day, 3.738 hours/ns, 74.305 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.258     | 13.258     | 13.258     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04708    | 0.04708    | 0.04708    |   0.0 |  0.35
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.14064    | 0.14064    | 0.14064    |   0.0 |  1.05
Other   |            | 0.01212    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224008 ave 224008 max 224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.004
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 = 312.042348904195, Press = -1.6791491268811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17648.993   -17648.993   -17730.711   -17730.711    316.25837    316.25837    31182.756    31182.756     5119.665     5119.665 
   11000   -17650.213   -17650.213   -17733.495   -17733.495    322.31022    322.31022    31205.368    31205.368    884.09767    884.09767 
Loop time of 12.4327 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.949 ns/day, 3.454 hours/ns, 80.433 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.164     | 12.164     | 12.164     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026137   | 0.026137   | 0.026137   |   0.0 |  0.21
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23098    | 0.23098    | 0.23098    |   0.0 |  1.86
Other   |            | 0.01199    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224006 ave 224006 max 224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.003
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 = 312.367905731932, Press = -3.22622670434996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17650.213   -17650.213   -17733.495   -17733.495    322.31022    322.31022    31205.368    31205.368    884.09767    884.09767 
   12000   -17652.327   -17652.327   -17731.503   -17731.503    306.41946    306.41946    31233.409    31233.409    -1300.314    -1300.314 
Loop time of 11.2767 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.662 ns/day, 3.132 hours/ns, 88.678 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.027     | 11.027     | 11.027     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066277   | 0.066277   | 0.066277   |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17139    | 0.17139    | 0.17139    |   0.0 |  1.52
Other   |            | 0.01184    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.001
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 = 312.886730049618, Press = 7.69620241477319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17652.327   -17652.327   -17731.503   -17731.503    306.41946    306.41946    31233.409    31233.409    -1300.314    -1300.314 
   13000   -17648.349   -17648.349   -17731.539   -17731.539    321.95592    321.95592    31230.972    31230.972   -877.90069   -877.90069 
Loop time of 12.2266 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.067 ns/day, 3.396 hours/ns, 81.789 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.967     | 11.967     | 11.967     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04661    | 0.04661    | 0.04661    |   0.0 |  0.38
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20111    | 0.20111    | 0.20111    |   0.0 |  1.64
Other   |            | 0.01188    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224006 ave 224006 max 224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.003
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 = 313.117188958002, Press = -3.25755940974877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17648.349   -17648.349   -17731.539   -17731.539    321.95592    321.95592    31230.972    31230.972   -877.90069   -877.90069 
   14000   -17651.892   -17651.892   -17732.821   -17732.821    313.20138    313.20138    31214.119    31214.119    607.06242    607.06242 
Loop time of 11.6888 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.392 ns/day, 3.247 hours/ns, 85.552 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.52      | 11.52      | 11.52      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026205   | 0.026205   | 0.026205   |   0.0 |  0.22
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.13106    | 0.13106    | 0.13106    |   0.0 |  1.12
Other   |            | 0.01175    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224008 ave 224008 max 224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.004
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 = 313.261404643504, Press = 10.4864705396692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17651.892   -17651.892   -17732.821   -17732.821    313.20138    313.20138    31214.119    31214.119    607.06242    607.06242 
   15000    -17650.57    -17650.57    -17733.61    -17733.61    321.37094    321.37094    31243.677    31243.677   -3308.3134   -3308.3134 
Loop time of 14.075 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.139 ns/day, 3.910 hours/ns, 71.048 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.914     | 13.914     | 13.914     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026784   | 0.026784   | 0.026784   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12247    | 0.12247    | 0.12247    |   0.0 |  0.87
Other   |            | 0.01201    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224008 ave 224008 max 224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.004
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 = 313.234429759883, Press = 5.33554743611974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17650.57    -17650.57    -17733.61    -17733.61    321.37094    321.37094    31243.677    31243.677   -3308.3134   -3308.3134 
   16000   -17654.057   -17654.057   -17734.201   -17734.201    310.16749    310.16749    31203.113    31203.113    1027.3296    1027.3296 
Loop time of 16.0556 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.381 ns/day, 4.460 hours/ns, 62.284 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.84      | 15.84      | 15.84      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027215   | 0.027215   | 0.027215   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1754     | 0.1754     | 0.1754     |   0.0 |  1.09
Other   |            | 0.01253    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224008 ave 224008 max 224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.004
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 = 313.03876425022, Press = 3.61072165635209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17654.057   -17654.057   -17734.201   -17734.201    310.16749    310.16749    31203.113    31203.113    1027.3296    1027.3296 
   17000   -17651.098   -17651.098   -17732.775   -17732.775    316.09694    316.09694    31201.982    31201.982    2458.4214    2458.4214 
Loop time of 15.6397 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.524 ns/day, 4.344 hours/ns, 63.940 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.417     | 15.417     | 15.417     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027225   | 0.027225   | 0.027225   |   0.0 |  0.17
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.18297    | 0.18297    | 0.18297    |   0.0 |  1.17
Other   |            | 0.01227    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.002
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 = 313.146704451623, Press = 0.692928598138603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17651.098   -17651.098   -17732.775   -17732.775    316.09694    316.09694    31201.982    31201.982    2458.4214    2458.4214 
   18000   -17652.163   -17652.163   -17732.215   -17732.215    309.80856    309.80856      31216.7      31216.7    331.48602    331.48602 
Loop time of 16.1946 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.335 ns/day, 4.499 hours/ns, 61.749 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.972     | 15.972     | 15.972     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027172   | 0.027172   | 0.027172   |   0.0 |  0.17
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14314    | 0.14314    | 0.14314    |   0.0 |  0.88
Other   |            | 0.05255    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224010 ave 224010 max 224010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224010
Ave neighs/atom = 112.005
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 = 312.976117009398, Press = 4.70922207952122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17652.163   -17652.163   -17732.215   -17732.215    309.80856    309.80856      31216.7      31216.7    331.48602    331.48602 
   19000   -17653.779   -17653.779   -17733.842   -17733.842    309.85188    309.85188    31237.795    31237.795   -3078.6691   -3078.6691 
Loop time of 17.0691 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.062 ns/day, 4.741 hours/ns, 58.585 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.81      | 16.81      | 16.81      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050339   | 0.050339   | 0.050339   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19619    | 0.19619    | 0.19619    |   0.0 |  1.15
Other   |            | 0.01225    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224012 ave 224012 max 224012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224012
Ave neighs/atom = 112.006
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 = 312.917280826233, Press = 1.52355312772707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17653.779   -17653.779   -17733.842   -17733.842    309.85188    309.85188    31237.795    31237.795   -3078.6691   -3078.6691 
   20000   -17650.003   -17650.003   -17731.677   -17731.677    316.08743    316.08743    31239.281    31239.281   -1674.8202   -1674.8202 
Loop time of 15.6284 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.528 ns/day, 4.341 hours/ns, 63.986 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.355     | 15.355     | 15.355     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067488   | 0.067488   | 0.067488   |   0.0 |  0.43
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.17357    | 0.17357    | 0.17357    |   0.0 |  1.11
Other   |            | 0.03244    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.002
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 = 312.796990607334, Press = -0.207451050867376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17650.003   -17650.003   -17731.677   -17731.677    316.08743    316.08743    31239.281    31239.281   -1674.8202   -1674.8202 
   21000   -17646.524   -17646.524   -17730.983   -17730.983    326.86608    326.86608     31195.51     31195.51    2834.5565    2834.5565 
Loop time of 15.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.460 ns/day, 4.395 hours/ns, 63.199 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.509     | 15.509     | 15.509     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027681   | 0.027681   | 0.027681   |   0.0 |  0.17
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23347    | 0.23347    | 0.23347    |   0.0 |  1.48
Other   |            | 0.05251    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224006 ave 224006 max 224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.003
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 = 312.873313584867, Press = 3.86037158689049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17646.524   -17646.524   -17730.983   -17730.983    326.86608    326.86608     31195.51     31195.51    2834.5565    2834.5565 
   22000   -17652.257   -17652.257   -17732.671   -17732.671    311.21188    311.21188    31236.196    31236.196   -2970.6997   -2970.6997 
Loop time of 16.6809 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.180 ns/day, 4.634 hours/ns, 59.949 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.419     | 16.419     | 16.419     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047331   | 0.047331   | 0.047331   |   0.0 |  0.28
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.18374    | 0.18374    | 0.18374    |   0.0 |  1.10
Other   |            | 0.0308     |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  224012 ave 224012 max 224012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224012
Ave neighs/atom = 112.006
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
31221.3393920626

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0