# 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 3.164849452674389*${_u_distance}
variable latticeconst_converted equal 3.164849452674389*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16484945267439
Lattice spacing in x,y,z = 3.16485 3.16485 3.16485
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00029397 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_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_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 31699.9931408946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*1*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31699.9931408946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31699.9931408946 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 = 8.1287
  ghost atom cutoff = 8.1287
  binsize = 4.06435, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.1287
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17433.905   -17433.905   -17519.988   -17519.988       333.15       333.15    31699.993    31699.993    2900.5356    2900.5356 
    1000    -17346.84    -17346.84   -17430.397   -17430.397    323.37533    323.37533    31809.192    31809.192    1951.1997    1951.1997 
Loop time of 14.0167 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.164 ns/day, 3.894 hours/ns, 71.343 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.651     | 13.651     | 13.651     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10198    | 0.10198    | 0.10198    |   0.0 |  0.73
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.25134    | 0.25134    | 0.25134    |   0.0 |  1.79
Other   |            | 0.01268    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17346.84    -17346.84   -17430.397   -17430.397    323.37533    323.37533    31809.192    31809.192    1951.1997    1951.1997 
    2000   -17345.305   -17345.305   -17427.545   -17427.545    318.27812    318.27812    31854.136    31854.136    -2477.176    -2477.176 
Loop time of 13.7359 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.290 ns/day, 3.816 hours/ns, 72.802 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.466     | 13.466     | 13.466     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034551   | 0.034551   | 0.034551   |   0.0 |  0.25
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.2027     | 0.2027     | 0.2027     |   0.0 |  1.48
Other   |            | 0.03235    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275602 ave 275602 max 275602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275602
Ave neighs/atom = 137.801
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17345.305   -17345.305   -17427.545   -17427.545    318.27812    318.27812    31854.136    31854.136    -2477.176    -2477.176 
    3000   -17349.383   -17349.383   -17439.845   -17439.845    350.10079    350.10079    31852.104    31852.104   -3385.4012   -3385.4012 
Loop time of 14.3254 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.031 ns/day, 3.979 hours/ns, 69.806 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.143     | 14.143     | 14.143     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041872   | 0.041872   | 0.041872   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.10822    | 0.10822    | 0.10822    |   0.0 |  0.76
Other   |            | 0.03257    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275452 ave 275452 max 275452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275452
Ave neighs/atom = 137.726
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17349.383   -17349.383   -17439.845   -17439.845    350.10079    350.10079    31852.104    31852.104   -3385.4012   -3385.4012 
    4000   -17345.078   -17345.078   -17433.012   -17433.012    340.31516    340.31516    31818.802    31818.802     496.6275     496.6275 
Loop time of 13.5336 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.384 ns/day, 3.759 hours/ns, 73.890 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.089     | 13.089     | 13.089     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07477    | 0.07477    | 0.07477    |   0.0 |  0.55
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33772    | 0.33772    | 0.33772    |   0.0 |  2.50
Other   |            | 0.03251    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275100 ave 275100 max 275100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275100
Ave neighs/atom = 137.55
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17345.078   -17345.078   -17433.012   -17433.012    340.31516    340.31516    31818.802    31818.802     496.6275     496.6275 
    5000   -17347.424   -17347.424   -17431.428   -17431.428    325.10445    325.10445    31839.448    31839.448   -1286.1498   -1286.1498 
Loop time of 14.5054 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.956 ns/day, 4.029 hours/ns, 68.940 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.244     | 14.244     | 14.244     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052003   | 0.052003   | 0.052003   |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19719    | 0.19719    | 0.19719    |   0.0 |  1.36
Other   |            | 0.01265    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275680 ave 275680 max 275680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275680
Ave neighs/atom = 137.84
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 = 332.088688580624, Press = 254.291944825069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17347.424   -17347.424   -17431.428   -17431.428    325.10445    325.10445    31839.448    31839.448   -1286.1498   -1286.1498 
    6000    -17345.63    -17345.63   -17428.437   -17428.437    320.46823    320.46823    31802.501    31802.501    2330.2361    2330.2361 
Loop time of 13.0767 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.607 ns/day, 3.632 hours/ns, 76.472 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.828     | 12.828     | 12.828     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054494   | 0.054494   | 0.054494   |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18201    | 0.18201    | 0.18201    |   0.0 |  1.39
Other   |            | 0.01247    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275348 ave 275348 max 275348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275348
Ave neighs/atom = 137.674
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 = 332.480120612059, Press = 26.1261080769369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17345.63    -17345.63   -17428.437   -17428.437    320.46823    320.46823    31802.501    31802.501    2330.2361    2330.2361 
    7000   -17348.545   -17348.545   -17433.445   -17433.445    328.57016    328.57016    31798.643    31798.643    2681.2156    2681.2156 
Loop time of 13.7978 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.262 ns/day, 3.833 hours/ns, 72.475 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.469     | 13.469     | 13.469     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093938   | 0.093938   | 0.093938   |   0.0 |  0.68
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15196    | 0.15196    | 0.15196    |   0.0 |  1.10
Other   |            | 0.08285    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275964 ave 275964 max 275964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275964
Ave neighs/atom = 137.982
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 = 332.449937015082, Press = -13.8292970110379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17348.545   -17348.545   -17433.445   -17433.445    328.57016    328.57016    31798.643    31798.643    2681.2156    2681.2156 
    8000   -17347.865   -17347.865   -17436.471   -17436.471    342.91414    342.91414    31809.434    31809.434     1457.801     1457.801 
Loop time of 12.8659 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.715 ns/day, 3.574 hours/ns, 77.725 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.486     | 12.486     | 12.486     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11514    | 0.11514    | 0.11514    |   0.0 |  0.89
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21206    | 0.21206    | 0.21206    |   0.0 |  1.65
Other   |            | 0.05262    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275594 ave 275594 max 275594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275594
Ave neighs/atom = 137.797
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 = 333.057040909312, Press = -21.0212792965196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17347.865   -17347.865   -17436.471   -17436.471    342.91414    342.91414    31809.434    31809.434     1457.801     1457.801 
    9000   -17346.348   -17346.348   -17432.051   -17432.051    331.67903    331.67903    31831.195    31831.195   -654.60495   -654.60495 
Loop time of 13.1225 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.584 ns/day, 3.645 hours/ns, 76.205 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.753     | 12.753     | 12.753     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094703   | 0.094703   | 0.094703   |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26165    | 0.26165    | 0.26165    |   0.0 |  1.99
Other   |            | 0.01279    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275468 ave 275468 max 275468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275468
Ave neighs/atom = 137.734
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 = 332.414892966085, Press = -0.597068632226829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17346.348   -17346.348   -17432.051   -17432.051    331.67903    331.67903    31831.195    31831.195   -654.60495   -654.60495 
   10000   -17348.143   -17348.143   -17434.371   -17434.371    333.70868    333.70868    31851.384    31851.384   -2645.9549   -2645.9549 
Loop time of 12.7036 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.801 ns/day, 3.529 hours/ns, 78.718 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.39      | 12.39      | 12.39      |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095389   | 0.095389   | 0.095389   |   0.0 |  0.75
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.20518    | 0.20518    | 0.20518    |   0.0 |  1.62
Other   |            | 0.01263    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275608 ave 275608 max 275608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275608
Ave neighs/atom = 137.804
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 = 332.466943093477, Press = -7.25297098542301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17348.143   -17348.143   -17434.371   -17434.371    333.70868    333.70868    31851.384    31851.384   -2645.9549   -2645.9549 
   11000   -17343.712   -17343.712   -17428.583   -17428.583    328.46237    328.46237    31853.577    31853.577   -2392.9563   -2392.9563 
Loop time of 13.5666 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.369 ns/day, 3.769 hours/ns, 73.710 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.258     | 13.258     | 13.258     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034861   | 0.034861   | 0.034861   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26096    | 0.26096    | 0.26096    |   0.0 |  1.92
Other   |            | 0.01264    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275224 ave 275224 max 275224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275224
Ave neighs/atom = 137.612
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 = 332.91681835583, Press = -3.61121195528535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17343.712   -17343.712   -17428.583   -17428.583    328.46237    328.46237    31853.577    31853.577   -2392.9563   -2392.9563 
   12000   -17346.134   -17346.134   -17432.072   -17432.072      332.587      332.587    31832.866    31832.866    -809.3173    -809.3173 
Loop time of 13.1078 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.591 ns/day, 3.641 hours/ns, 76.290 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.856     | 12.856     | 12.856     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056248   | 0.056248   | 0.056248   |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16285    | 0.16285    | 0.16285    |   0.0 |  1.24
Other   |            | 0.03273    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275470 ave 275470 max 275470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275470
Ave neighs/atom = 137.735
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 = 332.940322668712, Press = 3.36167863624941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17346.134   -17346.134   -17432.072   -17432.072      332.587      332.587    31832.866    31832.866    -809.3173    -809.3173 
   13000   -17348.686   -17348.686   -17434.543   -17434.543    332.27676    332.27676    31841.125    31841.125   -1936.8955   -1936.8955 
Loop time of 13.2958 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.498 ns/day, 3.693 hours/ns, 75.212 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.947     | 12.947     | 12.947     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13518    | 0.13518    | 0.13518    |   0.0 |  1.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20101    | 0.20101    | 0.20101    |   0.0 |  1.51
Other   |            | 0.01254    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275718 ave 275718 max 275718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275718
Ave neighs/atom = 137.859
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 = 332.91110188234, Press = 2.26937163660701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17348.686   -17348.686   -17434.543   -17434.543    332.27676    332.27676    31841.125    31841.125   -1936.8955   -1936.8955 
   14000   -17345.664   -17345.664   -17432.554   -17432.554    336.27212    336.27212    31852.216    31852.216   -2439.9567   -2439.9567 
Loop time of 13.6763 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.318 ns/day, 3.799 hours/ns, 73.119 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.227     | 13.227     | 13.227     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064792   | 0.064792   | 0.064792   |   0.0 |  0.47
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37149    | 0.37149    | 0.37149    |   0.0 |  2.72
Other   |            | 0.01259    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275304 ave 275304 max 275304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275304
Ave neighs/atom = 137.652
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 = 333.130810493028, Press = 7.04405783431145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17345.664   -17345.664   -17432.554   -17432.554    336.27212    336.27212    31852.216    31852.216   -2439.9567   -2439.9567 
   15000   -17347.482   -17347.482   -17432.249   -17432.249     328.0557     328.0557    31812.536    31812.536    1092.1284    1092.1284 
Loop time of 12.7075 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.799 ns/day, 3.530 hours/ns, 78.694 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.368     | 12.368     | 12.368     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13458    | 0.13458    | 0.13458    |   0.0 |  1.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19196    | 0.19196    | 0.19196    |   0.0 |  1.51
Other   |            | 0.01243    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275246 ave 275246 max 275246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275246
Ave neighs/atom = 137.623
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 = 332.961840551477, Press = 13.0621050135148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17347.482   -17347.482   -17432.249   -17432.249     328.0557     328.0557    31812.536    31812.536    1092.1284    1092.1284 
   16000   -17348.327   -17348.327   -17434.014   -17434.014    331.61915    331.61915    31787.202    31787.202    3356.8364    3356.8364 
Loop time of 12.271 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.041 ns/day, 3.409 hours/ns, 81.493 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.033     | 12.033     | 12.033     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084519   | 0.084519   | 0.084519   |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1308     | 0.1308     | 0.1308     |   0.0 |  1.07
Other   |            | 0.02309    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275956 ave 275956 max 275956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275956
Ave neighs/atom = 137.978
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 = 333.033400030401, Press = 6.41657862059791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17348.327   -17348.327   -17434.014   -17434.014    331.61915    331.61915    31787.202    31787.202    3356.8364    3356.8364 
   17000   -17343.951   -17343.951   -17433.822   -17433.822    347.81179    347.81179     31810.22     31810.22    1419.4152    1419.4152 
Loop time of 12.1693 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.100 ns/day, 3.380 hours/ns, 82.174 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.889     | 11.889     | 11.889     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05441    | 0.05441    | 0.05441    |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15346    | 0.15346    | 0.15346    |   0.0 |  1.26
Other   |            | 0.07263    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275728 ave 275728 max 275728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275728
Ave neighs/atom = 137.864
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 = 332.816461666907, Press = 1.50965461695387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17343.951   -17343.951   -17433.822   -17433.822    347.81179    347.81179     31810.22     31810.22    1419.4152    1419.4152 
   18000   -17346.137   -17346.137   -17431.408   -17431.408    330.00741    330.00741    31842.344    31842.344   -1493.9283   -1493.9283 
Loop time of 12.381 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.978 ns/day, 3.439 hours/ns, 80.769 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.043     | 12.043     | 12.043     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094535   | 0.094535   | 0.094535   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23052    | 0.23052    | 0.23052    |   0.0 |  1.86
Other   |            | 0.01251    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275676 ave 275676 max 275676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275676
Ave neighs/atom = 137.838
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 = 332.832178601848, Press = 2.07829582691331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17346.137   -17346.137   -17431.408   -17431.408    330.00741    330.00741    31842.344    31842.344   -1493.9283   -1493.9283 
   19000   -17346.673   -17346.673   -17433.292   -17433.292    335.22447    335.22447     31828.96     31828.96   -357.84774   -357.84774 
Loop time of 11.7644 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.344 ns/day, 3.268 hours/ns, 85.002 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.402     | 11.402     | 11.402     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13482    | 0.13482    | 0.13482    |   0.0 |  1.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17145    | 0.17145    | 0.17145    |   0.0 |  1.46
Other   |            | 0.05602    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275428 ave 275428 max 275428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275428
Ave neighs/atom = 137.714
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 = 333.120465537647, Press = 1.97369807200427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17346.673   -17346.673   -17433.292   -17433.292    335.22447    335.22447     31828.96     31828.96   -357.84774   -357.84774 
   20000   -17344.233   -17344.233   -17430.369   -17430.369    333.35444    333.35444     31850.65     31850.65   -2223.0187   -2223.0187 
Loop time of 11.8345 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.301 ns/day, 3.287 hours/ns, 84.499 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.496     | 11.496     | 11.496     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11443    | 0.11443    | 0.11443    |   0.0 |  0.97
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21162    | 0.21162    | 0.21162    |   0.0 |  1.79
Other   |            | 0.01266    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275356 ave 275356 max 275356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275356
Ave neighs/atom = 137.678
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 = 333.074180058825, Press = 8.09548008579045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17344.233   -17344.233   -17430.369   -17430.369    333.35444    333.35444     31850.65     31850.65   -2223.0187   -2223.0187 
   21000   -17348.632   -17348.632   -17436.163   -17436.163    338.75668    338.75668    31792.293    31792.293    2838.8525    2838.8525 
Loop time of 12.0559 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.167 ns/day, 3.349 hours/ns, 82.947 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.789     | 11.789     | 11.789     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084293   | 0.084293   | 0.084293   |   0.0 |  0.70
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.13051    | 0.13051    | 0.13051    |   0.0 |  1.08
Other   |            | 0.05253    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275670 ave 275670 max 275670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275670
Ave neighs/atom = 137.835
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 = 333.180283779317, Press = 6.92809565062674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17348.632   -17348.632   -17436.163   -17436.163    338.75668    338.75668    31792.293    31792.293    2838.8525    2838.8525 
   22000   -17344.818   -17344.818    -17431.38    -17431.38    335.00469    335.00469    31786.782    31786.782    3737.0991    3737.0991 
Loop time of 12.0852 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.149 ns/day, 3.357 hours/ns, 82.746 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.826     | 11.826     | 11.826     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11483    | 0.11483    | 0.11483    |   0.0 |  0.95
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.13166    | 0.13166    | 0.13166    |   0.0 |  1.09
Other   |            | 0.01245    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275402 ave 275402 max 275402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275402
Ave neighs/atom = 137.701
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 = 333.16582168046, Press = 2.56944862076127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17344.818   -17344.818    -17431.38    -17431.38    335.00469    335.00469    31786.782    31786.782    3737.0991    3737.0991 
   23000    -17345.89    -17345.89   -17432.794   -17432.794    336.32868    336.32868    31810.438    31810.438    1361.5765    1361.5765 
Loop time of 11.1145 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.774 ns/day, 3.087 hours/ns, 89.973 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.895     | 10.895     | 10.895     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074746   | 0.074746   | 0.074746   |   0.0 |  0.67
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11193    | 0.11193    | 0.11193    |   0.0 |  1.01
Other   |            | 0.03258    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276006 ave 276006 max 276006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276006
Ave neighs/atom = 138.003
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 = 333.092462705762, Press = -0.225672617955615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17345.89    -17345.89   -17432.794   -17432.794    336.32868    336.32868    31810.438    31810.438    1361.5765    1361.5765 
   24000   -17349.602   -17349.602   -17434.751   -17434.751    329.53364    329.53364    31802.966    31802.966    1871.8603    1871.8603 
Loop time of 11.2092 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.708 ns/day, 3.114 hours/ns, 89.212 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    | 10.987     | 10.987     | 10.987     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03437    | 0.03437    | 0.03437    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15505    | 0.15505    | 0.15505    |   0.0 |  1.38
Other   |            | 0.03232    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275580 ave 275580 max 275580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275580
Ave neighs/atom = 137.79
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 = 332.979602296894, Press = 1.18677081748092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17349.602   -17349.602   -17434.751   -17434.751    329.53364    329.53364    31802.966    31802.966    1871.8603    1871.8603 
   25000    -17345.37    -17345.37   -17433.266   -17433.266    340.16769    340.16769     31816.75     31816.75    767.66207    767.66207 
Loop time of 11.3493 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.613 ns/day, 3.153 hours/ns, 88.111 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.971     | 10.971     | 10.971     |   0.0 | 96.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074334   | 0.074334   | 0.074334   |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29191    | 0.29191    | 0.29191    |   0.0 |  2.57
Other   |            | 0.01251    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275550 ave 275550 max 275550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275550
Ave neighs/atom = 137.775
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 = 332.880750396505, Press = 1.40074675258093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -17345.37    -17345.37   -17433.266   -17433.266    340.16769    340.16769     31816.75     31816.75    767.66207    767.66207 
   26000   -17350.152   -17350.152   -17433.367   -17433.367    322.05065    322.05065    31827.391    31827.391   -363.73771   -363.73771 
Loop time of 11.189 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.722 ns/day, 3.108 hours/ns, 89.374 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    | 10.932     | 10.932     | 10.932     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053689   | 0.053689   | 0.053689   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19098    | 0.19098    | 0.19098    |   0.0 |  1.71
Other   |            | 0.01226    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275598 ave 275598 max 275598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275598
Ave neighs/atom = 137.799
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 = 332.870158178819, Press = 1.20947286775526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17350.152   -17350.152   -17433.367   -17433.367    322.05065    322.05065    31827.391    31827.391   -363.73771   -363.73771 
   27000   -17348.071   -17348.071   -17431.138   -17431.138    321.47917    321.47917    31796.718    31796.718    2797.9563    2797.9563 
Loop time of 11.3265 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.628 ns/day, 3.146 hours/ns, 88.289 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.078     | 11.078     | 11.078     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054351   | 0.054351   | 0.054351   |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16121    | 0.16121    | 0.16121    |   0.0 |  1.42
Other   |            | 0.03247    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275466 ave 275466 max 275466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275466
Ave neighs/atom = 137.733
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 = 332.950200530776, Press = 2.05915762001303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17348.071   -17348.071   -17431.138   -17431.138    321.47917    321.47917    31796.718    31796.718    2797.9563    2797.9563 
   28000   -17342.984   -17342.984   -17432.347   -17432.347    345.84607    345.84607    31786.557    31786.557    3807.2096    3807.2096 
Loop time of 11.3332 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.624 ns/day, 3.148 hours/ns, 88.237 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.924     | 10.924     | 10.924     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094543   | 0.094543   | 0.094543   |   0.0 |  0.83
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26224    | 0.26224    | 0.26224    |   0.0 |  2.31
Other   |            | 0.05252    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275930 ave 275930 max 275930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275930
Ave neighs/atom = 137.965
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 = 333.045312456422, Press = -0.700496024760263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17342.984   -17342.984   -17432.347   -17432.347    345.84607    345.84607    31786.557    31786.557    3807.2096    3807.2096 
   29000   -17347.544   -17347.544    -17434.97    -17434.97    338.34747    338.34747    31824.715    31824.715   -213.12509   -213.12509 
Loop time of 11.2217 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.699 ns/day, 3.117 hours/ns, 89.113 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    | 10.964     | 10.964     | 10.964     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054249   | 0.054249   | 0.054249   |   0.0 |  0.48
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.17097    | 0.17097    | 0.17097    |   0.0 |  1.52
Other   |            | 0.03239    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275786 ave 275786 max 275786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275786
Ave neighs/atom = 137.893
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 = 333.001852897235, Press = -1.63239975489922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17347.544   -17347.544    -17434.97    -17434.97    338.34747    338.34747    31824.715    31824.715   -213.12509   -213.12509 
   30000   -17346.585   -17346.585   -17433.555   -17433.555     336.5839     336.5839    31852.589    31852.589     -2680.16     -2680.16 
Loop time of 11.3451 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.616 ns/day, 3.151 hours/ns, 88.144 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.097     | 11.097     | 11.097     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064369   | 0.064369   | 0.064369   |   0.0 |  0.57
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.15148    | 0.15148    | 0.15148    |   0.0 |  1.34
Other   |            | 0.03265    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275218 ave 275218 max 275218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275218
Ave neighs/atom = 137.609
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
31824.4703566806

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0