# 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 4.8265378177165985*${_u_distance}
variable latticeconst_converted equal 4.8265378177165985*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.8265378177166
Lattice spacing in x,y,z = 4.82654 4.82654 4.82654
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.2654 48.2654 48.2654)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000286102 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Cs
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 112436.453933059    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*1*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 112436.453933059*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 112436.453933059 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 = 9.6064
  ghost atom cutoff = 9.6064
  binsize = 4.8032, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1393.6189   -1393.6189   -1479.7019   -1479.7019       333.15       333.15    112436.45    112436.45    817.76754    817.76754 
    1000   -1300.3902   -1300.3902   -1390.8877   -1390.8877      350.235      350.235    117178.06    117178.06   -452.55055   -452.55055 
Loop time of 14.2957 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.044 ns/day, 3.971 hours/ns, 69.951 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.676     | 13.676     | 13.676     |   0.0 | 95.66
Neigh   | 0.008774   | 0.008774   | 0.008774   |   0.0 |  0.06
Comm    | 0.052528   | 0.052528   | 0.052528   |   0.0 |  0.37
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.44636    | 0.44636    | 0.44636    |   0.0 |  3.12
Other   |            | 0.1121     |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3228 ave 3228 max 3228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60043 ave 60043 max 60043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60043
Ave neighs/atom = 30.0215
Neighbor list builds = 4
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) = 3.446 | 3.446 | 3.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1300.3902   -1300.3902   -1390.8877   -1390.8877      350.235      350.235    117178.06    117178.06   -452.55055   -452.55055 
    2000   -1322.5086   -1322.5086   -1407.4105   -1407.4105    328.57887    328.57887    116577.07    116577.07    166.63099    166.63099 
Loop time of 16.5776 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.212 ns/day, 4.605 hours/ns, 60.322 timesteps/s
22.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.075     | 16.075     | 16.075     |   0.0 | 96.97
Neigh   | 0.008842   | 0.008842   | 0.008842   |   0.0 |  0.05
Comm    | 0.0532     | 0.0532     | 0.0532     |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.36827    | 0.36827    | 0.36827    |   0.0 |  2.22
Other   |            | 0.07224    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3344 ave 3344 max 3344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60550 ave 60550 max 60550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60550
Ave neighs/atom = 30.275
Neighbor list builds = 4
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1322.5086   -1322.5086   -1407.4105   -1407.4105    328.57887    328.57887    116577.07    116577.07    166.63099    166.63099 
    3000   -1323.3466   -1323.3466    -1410.071    -1410.071    335.63263    335.63263    117073.87    117073.87    -74.94208    -74.94208 
Loop time of 16.504 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.235 ns/day, 4.584 hours/ns, 60.591 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.943     | 15.943     | 15.943     |   0.0 | 96.60
Neigh   | 0.048249   | 0.048249   | 0.048249   |   0.0 |  0.29
Comm    | 0.12435    | 0.12435    | 0.12435    |   0.0 |  0.75
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37599    | 0.37599    | 0.37599    |   0.0 |  2.28
Other   |            | 0.01194    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3374 ave 3374 max 3374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60949 ave 60949 max 60949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60949
Ave neighs/atom = 30.4745
Neighbor list builds = 4
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1323.3466   -1323.3466    -1410.071    -1410.071    335.63263    335.63263    117073.87    117073.87    -74.94208    -74.94208 
    4000   -1325.1203   -1325.1203     -1411.37     -1411.37    333.79506    333.79506    117085.21    117085.21     225.4981     225.4981 
Loop time of 15.9107 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.430 ns/day, 4.420 hours/ns, 62.851 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.352     | 15.352     | 15.352     |   0.0 | 96.49
Neigh   | 0.06761    | 0.06761    | 0.06761    |   0.0 |  0.42
Comm    | 0.023618   | 0.023618   | 0.023618   |   0.0 |  0.15
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.39542    | 0.39542    | 0.39542    |   0.0 |  2.49
Other   |            | 0.07169    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3400 ave 3400 max 3400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61007 ave 61007 max 61007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61007
Ave neighs/atom = 30.5035
Neighbor list builds = 4
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1325.1203   -1325.1203     -1411.37     -1411.37    333.79506    333.79506    117085.21    117085.21     225.4981     225.4981 
    5000   -1335.0514   -1335.0514   -1421.0754   -1421.0754    332.92152    332.92152    117059.76    117059.76   -293.14062   -293.14062 
Loop time of 16.3962 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.270 ns/day, 4.555 hours/ns, 60.990 timesteps/s
22.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.765     | 15.765     | 15.765     |   0.0 | 96.15
Neigh   | 0.038024   | 0.038024   | 0.038024   |   0.0 |  0.23
Comm    | 0.093704   | 0.093704   | 0.093704   |   0.0 |  0.57
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42759    | 0.42759    | 0.42759    |   0.0 |  2.61
Other   |            | 0.07208    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3409 ave 3409 max 3409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61077 ave 61077 max 61077 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61077
Ave neighs/atom = 30.5385
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.038036163281, Press = -155.180030929043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1335.0514   -1335.0514   -1421.0754   -1421.0754    332.92152    332.92152    117059.76    117059.76   -293.14062   -293.14062 
    6000   -1341.0476   -1341.0476   -1430.3715   -1430.3715    345.69274    345.69274    116924.97    116924.97   -10.375414   -10.375414 
Loop time of 15.8733 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.443 ns/day, 4.409 hours/ns, 62.999 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.319     | 15.319     | 15.319     |   0.0 | 96.51
Neigh   | 0.068429   | 0.068429   | 0.068429   |   0.0 |  0.43
Comm    | 0.093248   | 0.093248   | 0.093248   |   0.0 |  0.59
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35001    | 0.35001    | 0.35001    |   0.0 |  2.21
Other   |            | 0.04213    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3385 ave 3385 max 3385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61242 ave 61242 max 61242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61242
Ave neighs/atom = 30.621
Neighbor list builds = 4
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 = 335.128558258742, Press = -0.135290495774856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1341.0476   -1341.0476   -1430.3715   -1430.3715    345.69274    345.69274    116924.97    116924.97   -10.375414   -10.375414 
    7000   -1362.4868   -1362.4868   -1447.5945   -1447.5945    329.37549    329.37549    116533.77    116533.77    309.18211    309.18211 
Loop time of 15.6538 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.519 ns/day, 4.348 hours/ns, 63.882 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.282     | 15.282     | 15.282     |   0.0 | 97.62
Neigh   | 0.037989   | 0.037989   | 0.037989   |   0.0 |  0.24
Comm    | 0.052436   | 0.052436   | 0.052436   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26973    | 0.26973    | 0.26973    |   0.0 |  1.72
Other   |            | 0.01165    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3392 ave 3392 max 3392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61681 ave 61681 max 61681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61681
Ave neighs/atom = 30.8405
Neighbor list builds = 4
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 = 334.801582864605, Press = -0.946812490810445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1362.4868   -1362.4868   -1447.5945   -1447.5945    329.37549    329.37549    116533.77    116533.77    309.18211    309.18211 
    8000   -1360.9341   -1360.9341   -1442.0068   -1442.0068    313.75969    313.75969    116788.82    116788.82    268.30272    268.30272 
Loop time of 15.5197 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.567 ns/day, 4.311 hours/ns, 64.434 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.827     | 14.827     | 14.827     |   0.0 | 95.54
Neigh   | 0.02712    | 0.02712    | 0.02712    |   0.0 |  0.17
Comm    | 0.083225   | 0.083225   | 0.083225   |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.49008    | 0.49008    | 0.49008    |   0.0 |  3.16
Other   |            | 0.09178    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3411 ave 3411 max 3411 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61626 ave 61626 max 61626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61626
Ave neighs/atom = 30.813
Neighbor list builds = 4
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 = 333.504509997363, Press = 0.126797853870222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1360.9341   -1360.9341   -1442.0068   -1442.0068    313.75969    313.75969    116788.82    116788.82    268.30272    268.30272 
    9000   -1353.5193   -1353.5193    -1440.464    -1440.464      336.485      336.485     116863.9     116863.9    102.17932    102.17932 
Loop time of 16.0669 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.378 ns/day, 4.463 hours/ns, 62.240 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.611     | 15.611     | 15.611     |   0.0 | 97.16
Neigh   | 0.010373   | 0.010373   | 0.010373   |   0.0 |  0.06
Comm    | 0.083715   | 0.083715   | 0.083715   |   0.0 |  0.52
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28969    | 0.28969    | 0.28969    |   0.0 |  1.80
Other   |            | 0.07171    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3381 ave 3381 max 3381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61470 ave 61470 max 61470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61470
Ave neighs/atom = 30.735
Neighbor list builds = 5
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 = 333.217269701663, Press = -4.54665122616754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1353.5193   -1353.5193    -1440.464    -1440.464      336.485      336.485     116863.9     116863.9    102.17932    102.17932 
   10000   -1357.4692   -1357.4692   -1443.3979   -1443.3979    332.55291    332.55291    116912.33    116912.33   -89.545902   -89.545902 
Loop time of 15.6689 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.514 ns/day, 4.352 hours/ns, 63.821 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.205     | 15.205     | 15.205     |   0.0 | 97.04
Neigh   | 0.10846    | 0.10846    | 0.10846    |   0.0 |  0.69
Comm    | 0.023281   | 0.023281   | 0.023281   |   0.0 |  0.15
Output  | 0.000103   | 0.000103   | 0.000103   |   0.0 |  0.00
Modify  | 0.19997    | 0.19997    | 0.19997    |   0.0 |  1.28
Other   |            | 0.1319     |            |       |  0.84

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3383 ave 3383 max 3383 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61319 ave 61319 max 61319 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61319
Ave neighs/atom = 30.6595
Neighbor list builds = 4
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 = 333.066767550237, Press = -4.00691001602544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1357.4692   -1357.4692   -1443.3979   -1443.3979    332.55291    332.55291    116912.33    116912.33   -89.545902   -89.545902 
   11000   -1354.9703   -1354.9703   -1442.0588   -1442.0588    337.04121    337.04121    117069.04    117069.04   -262.84255   -262.84255 
Loop time of 15.8342 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.457 ns/day, 4.398 hours/ns, 63.155 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.291     | 15.291     | 15.291     |   0.0 | 96.57
Neigh   | 0.038183   | 0.038183   | 0.038183   |   0.0 |  0.24
Comm    | 0.11309    | 0.11309    | 0.11309    |   0.0 |  0.71
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.3801     | 0.3801     | 0.3801     |   0.0 |  2.40
Other   |            | 0.01153    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3414 ave 3414 max 3414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61679 ave 61679 max 61679 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61679
Ave neighs/atom = 30.8395
Neighbor list builds = 4
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 = 333.308301947442, Press = 1.81691027279883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1354.9703   -1354.9703   -1442.0588   -1442.0588    337.04121    337.04121    117069.04    117069.04   -262.84255   -262.84255 
   12000   -1358.8301   -1358.8301   -1444.6654   -1444.6654    332.19155    332.19155    116524.82    116524.82    629.78711    629.78711 
Loop time of 15.9607 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.413 ns/day, 4.434 hours/ns, 62.654 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.338     | 15.338     | 15.338     |   0.0 | 96.10
Neigh   | 0.069725   | 0.069725   | 0.069725   |   0.0 |  0.44
Comm    | 0.17563    | 0.17563    | 0.17563    |   0.0 |  1.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.33405    | 0.33405    | 0.33405    |   0.0 |  2.09
Other   |            | 0.04308    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3387 ave 3387 max 3387 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61659 ave 61659 max 61659 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61659
Ave neighs/atom = 30.8295
Neighbor list builds = 4
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 = 333.257535945289, Press = 0.318210021505039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1358.8301   -1358.8301   -1444.6654   -1444.6654    332.19155    332.19155    116524.82    116524.82    629.78711    629.78711 
   13000   -1355.2557   -1355.2557   -1440.4036   -1440.4036    329.53108    329.53108    116819.06    116819.06    257.29012    257.29012 
Loop time of 15.0539 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.739 ns/day, 4.182 hours/ns, 66.428 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.56      | 14.56      | 14.56      |   0.0 | 96.72
Neigh   | 0.068488   | 0.068488   | 0.068488   |   0.0 |  0.45
Comm    | 0.083135   | 0.083135   | 0.083135   |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30018    | 0.30018    | 0.30018    |   0.0 |  1.99
Other   |            | 0.04206    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3395 ave 3395 max 3395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61599 ave 61599 max 61599 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61599
Ave neighs/atom = 30.7995
Neighbor list builds = 4
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 = 333.069913694713, Press = -1.75010847152112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1355.2557   -1355.2557   -1440.4036   -1440.4036    329.53108    329.53108    116819.06    116819.06    257.29012    257.29012 
   14000   -1360.2505   -1360.2505   -1445.9127   -1445.9127    331.52174    331.52174    116873.72    116873.72   -49.554761   -49.554761 
Loop time of 14.872 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.810 ns/day, 4.131 hours/ns, 67.240 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.36      | 14.36      | 14.36      |   0.0 | 96.56
Neigh   | 0.0079081  | 0.0079081  | 0.0079081  |   0.0 |  0.05
Comm    | 0.08285    | 0.08285    | 0.08285    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.37992    | 0.37992    | 0.37992    |   0.0 |  2.55
Other   |            | 0.04149    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3400 ave 3400 max 3400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61653 ave 61653 max 61653 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61653
Ave neighs/atom = 30.8265
Neighbor list builds = 4
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 = 332.84669134706, Press = -0.109953294365393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1360.2505   -1360.2505   -1445.9127   -1445.9127    331.52174    331.52174    116873.72    116873.72   -49.554761   -49.554761 
   15000   -1356.8093   -1356.8093   -1445.5908   -1445.5908    343.59371    343.59371    116892.08    116892.08   -150.23513   -150.23513 
Loop time of 14.454 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.978 ns/day, 4.015 hours/ns, 69.185 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.873     | 13.873     | 13.873     |   0.0 | 95.98
Neigh   | 0.067787   | 0.067787   | 0.067787   |   0.0 |  0.47
Comm    | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.85
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.37862    | 0.37862    | 0.37862    |   0.0 |  2.62
Other   |            | 0.01155    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3375 ave 3375 max 3375 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61650 ave 61650 max 61650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61650
Ave neighs/atom = 30.825
Neighbor list builds = 4
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 = 332.759362911985, Press = -0.302085573216777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1356.8093   -1356.8093   -1445.5908   -1445.5908    343.59371    343.59371    116892.08    116892.08   -150.23513   -150.23513 
   16000   -1356.6714   -1356.6714   -1442.0815   -1442.0815    330.54565    330.54565    116851.28    116851.28    164.25105    164.25105 
Loop time of 14.3893 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.004 ns/day, 3.997 hours/ns, 69.496 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.84      | 13.84      | 13.84      |   0.0 | 96.18
Neigh   | 0.0061338  | 0.0061338  | 0.0061338  |   0.0 |  0.04
Comm    | 0.082733   | 0.082733   | 0.082733   |   0.0 |  0.57
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.41923    | 0.41923    | 0.41923    |   0.0 |  2.91
Other   |            | 0.04165    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3393 ave 3393 max 3393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61574 ave 61574 max 61574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61574
Ave neighs/atom = 30.787
Neighbor list builds = 3
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 = 332.798659794357, Press = -0.280744941729373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1356.6714   -1356.6714   -1442.0815   -1442.0815    330.54565    330.54565    116851.28    116851.28    164.25105    164.25105 
   17000   -1358.1829   -1358.1829   -1443.9636   -1443.9636    331.98042    331.98042    117061.08    117061.08   -315.93851   -315.93851 
Loop time of 14.0696 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.141 ns/day, 3.908 hours/ns, 71.075 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.703     | 13.703     | 13.703     |   0.0 | 97.39
Neigh   | 0.038233   | 0.038233   | 0.038233   |   0.0 |  0.27
Comm    | 0.054077   | 0.054077   | 0.054077   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26263    | 0.26263    | 0.26263    |   0.0 |  1.87
Other   |            | 0.01162    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3403 ave 3403 max 3403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61646 ave 61646 max 61646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61646
Ave neighs/atom = 30.823
Neighbor list builds = 4
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 = 332.496213583702, Press = -0.692565257698781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1358.1829   -1358.1829   -1443.9636   -1443.9636    331.98042    331.98042    117061.08    117061.08   -315.93851   -315.93851 
   18000   -1354.6066   -1354.6066   -1442.1963   -1442.1963    338.98133    338.98133    116917.31    116917.31    28.559401    28.559401 
Loop time of 14.5885 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.922 ns/day, 4.052 hours/ns, 68.547 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.197     | 14.197     | 14.197     |   0.0 | 97.32
Neigh   | 0.0077901  | 0.0077901  | 0.0077901  |   0.0 |  0.05
Comm    | 0.11261    | 0.11261    | 0.11261    |   0.0 |  0.77
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2592     | 0.2592     | 0.2592     |   0.0 |  1.78
Other   |            | 0.01141    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3403 ave 3403 max 3403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61631 ave 61631 max 61631 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61631
Ave neighs/atom = 30.8155
Neighbor list builds = 4
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 = 332.623190417769, Press = -0.844298845896206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1354.6066   -1354.6066   -1442.1963   -1442.1963    338.98133    338.98133    116917.31    116917.31    28.559401    28.559401 
   19000   -1358.3965   -1358.3965   -1443.8225   -1443.8225     330.6073     330.6073    116738.17    116738.17    264.64132    264.64132 
Loop time of 15.7326 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.492 ns/day, 4.370 hours/ns, 63.562 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.101     | 15.101     | 15.101     |   0.0 | 95.99
Neigh   | 0.098358   | 0.098358   | 0.098358   |   0.0 |  0.63
Comm    | 0.054536   | 0.054536   | 0.054536   |   0.0 |  0.35
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.46611    | 0.46611    | 0.46611    |   0.0 |  2.96
Other   |            | 0.01232    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3395 ave 3395 max 3395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61607 ave 61607 max 61607 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61607
Ave neighs/atom = 30.8035
Neighbor list builds = 4
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 = 332.648155347218, Press = -0.473869991671164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1358.3965   -1358.3965   -1443.8225   -1443.8225     330.6073     330.6073    116738.17    116738.17    264.64132    264.64132 
   20000   -1361.1132   -1361.1132   -1444.8243   -1444.8243    323.97028    323.97028    116717.74    116717.74    328.52891    328.52891 
Loop time of 15.6414 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.524 ns/day, 4.345 hours/ns, 63.933 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.118     | 15.118     | 15.118     |   0.0 | 96.65
Neigh   | 0.0062382  | 0.0062382  | 0.0062382  |   0.0 |  0.04
Comm    | 0.1235     | 0.1235     | 0.1235     |   0.0 |  0.79
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31141    | 0.31141    | 0.31141    |   0.0 |  1.99
Other   |            | 0.08218    |            |       |  0.53

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3391 ave 3391 max 3391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61688 ave 61688 max 61688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61688
Ave neighs/atom = 30.844
Neighbor list builds = 3
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 = 332.788084639253, Press = -0.104076117318553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1361.1132   -1361.1132   -1444.8243   -1444.8243    323.97028    323.97028    116717.74    116717.74    328.52891    328.52891 
   21000   -1358.1046   -1358.1046    -1444.271    -1444.271    333.47302    333.47302    116863.89    116863.89    31.438933    31.438933 
Loop time of 15.8012 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.468 ns/day, 4.389 hours/ns, 63.286 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.328     | 15.328     | 15.328     |   0.0 | 97.00
Neigh   | 0.0060499  | 0.0060499  | 0.0060499  |   0.0 |  0.04
Comm    | 0.18313    | 0.18313    | 0.18313    |   0.0 |  1.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18175    | 0.18175    | 0.18175    |   0.0 |  1.15
Other   |            | 0.1025     |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3378 ave 3378 max 3378 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61634 ave 61634 max 61634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61634
Ave neighs/atom = 30.817
Neighbor list builds = 3
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 = 332.821882336883, Press = -0.442172695089671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1358.1046   -1358.1046    -1444.271    -1444.271    333.47302    333.47302    116863.89    116863.89    31.438933    31.438933 
   22000      -1358.1      -1358.1   -1442.9871   -1442.9871      328.522      328.522    116937.64    116937.64   -76.784114   -76.784114 
Loop time of 16.1845 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.338 ns/day, 4.496 hours/ns, 61.787 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.521     | 15.521     | 15.521     |   0.0 | 95.90
Neigh   | 0.036444   | 0.036444   | 0.036444   |   0.0 |  0.23
Comm    | 0.1637     | 0.1637     | 0.1637     |   0.0 |  1.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45221    | 0.45221    | 0.45221    |   0.0 |  2.79
Other   |            | 0.01164    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3394 ave 3394 max 3394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61665 ave 61665 max 61665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61665
Ave neighs/atom = 30.8325
Neighbor list builds = 3
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 = 332.798186676259, Press = -0.493755932925131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000      -1358.1      -1358.1   -1442.9871   -1442.9871      328.522      328.522    116937.64    116937.64   -76.784114   -76.784114 
   23000   -1355.6401   -1355.6401   -1442.1091   -1442.1091    334.64379    334.64379    116965.16    116965.16   -27.412465   -27.412465 
Loop time of 16.1347 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.355 ns/day, 4.482 hours/ns, 61.978 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.441     | 15.441     | 15.441     |   0.0 | 95.70
Neigh   | 0.066989   | 0.066989   | 0.066989   |   0.0 |  0.42
Comm    | 0.19221    | 0.19221    | 0.19221    |   0.0 |  1.19
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.35247    | 0.35247    | 0.35247    |   0.0 |  2.18
Other   |            | 0.08211    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3402 ave 3402 max 3402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61813 ave 61813 max 61813 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61813
Ave neighs/atom = 30.9065
Neighbor list builds = 3
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 = 332.8188716825, Press = -0.796673306321366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1355.6401   -1355.6401   -1442.1091   -1442.1091    334.64379    334.64379    116965.16    116965.16   -27.412465   -27.412465 
   24000   -1354.7894   -1354.7894   -1442.4917   -1442.4917    339.41708    339.41708    116949.87    116949.87   -47.966242   -47.966242 
Loop time of 15.8772 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.442 ns/day, 4.410 hours/ns, 62.984 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.347     | 15.347     | 15.347     |   0.0 | 96.66
Neigh   | 0.0070491  | 0.0070491  | 0.0070491  |   0.0 |  0.04
Comm    | 0.11352    | 0.11352    | 0.11352    |   0.0 |  0.72
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39764    | 0.39764    | 0.39764    |   0.0 |  2.50
Other   |            | 0.01213    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3380 ave 3380 max 3380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61754 ave 61754 max 61754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61754
Ave neighs/atom = 30.877
Neighbor list builds = 3
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 = 332.828414424617, Press = -0.57726367189851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1354.7894   -1354.7894   -1442.4917   -1442.4917    339.41708    339.41708    116949.87    116949.87   -47.966242   -47.966242 
   25000   -1355.1926   -1355.1926   -1441.9879   -1441.9879     335.9069     335.9069    116823.65    116823.65    155.33861    155.33861 
Loop time of 15.3957 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.612 ns/day, 4.277 hours/ns, 64.953 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.803     | 14.803     | 14.803     |   0.0 | 96.15
Neigh   | 0.068093   | 0.068093   | 0.068093   |   0.0 |  0.44
Comm    | 0.14282    | 0.14282    | 0.14282    |   0.0 |  0.93
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.30046    | 0.30046    | 0.30046    |   0.0 |  1.95
Other   |            | 0.08177    |            |       |  0.53

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3386 ave 3386 max 3386 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61638 ave 61638 max 61638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61638
Ave neighs/atom = 30.819
Neighbor list builds = 4
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 = 333.044055426649, Press = -0.954274100339362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -1355.1926   -1355.1926   -1441.9879   -1441.9879     335.9069     335.9069    116823.65    116823.65    155.33861    155.33861 
   26000   -1354.5173   -1354.5173   -1440.4047   -1440.4047    332.39331    332.39331    117237.12    117237.12   -456.56618   -456.56618 
Loop time of 15.3577 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.626 ns/day, 4.266 hours/ns, 65.114 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.878     | 14.878     | 14.878     |   0.0 | 96.88
Neigh   | 0.046004   | 0.046004   | 0.046004   |   0.0 |  0.30
Comm    | 0.052708   | 0.052708   | 0.052708   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30911    | 0.30911    | 0.30911    |   0.0 |  2.01
Other   |            | 0.07187    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3386 ave 3386 max 3386 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61511 ave 61511 max 61511 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61511
Ave neighs/atom = 30.7555
Neighbor list builds = 3
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 = 333.096368541156, Press = -1.22429964151579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -1354.5173   -1354.5173   -1440.4047   -1440.4047    332.39331    332.39331    117237.12    117237.12   -456.56618   -456.56618 
   27000   -1357.8744   -1357.8744   -1443.1789   -1443.1789    330.13732    330.13732    116608.59    116608.59     559.4333     559.4333 
Loop time of 14.8475 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.819 ns/day, 4.124 hours/ns, 67.351 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.332     | 14.332     | 14.332     |   0.0 | 96.53
Neigh   | 0.038497   | 0.038497   | 0.038497   |   0.0 |  0.26
Comm    | 0.052965   | 0.052965   | 0.052965   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.36261    | 0.36261    | 0.36261    |   0.0 |  2.44
Other   |            | 0.06159    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3394 ave 3394 max 3394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61483 ave 61483 max 61483 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61483
Ave neighs/atom = 30.7415
Neighbor list builds = 4
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 = 333.152293374228, Press = 0.35462752590399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -1357.8744   -1357.8744   -1443.1789   -1443.1789    330.13732    330.13732    116608.59    116608.59     559.4333     559.4333 
   28000   -1356.3811   -1356.3811   -1442.4315   -1442.4315      333.024      333.024    117026.08    117026.08   -214.90556   -214.90556 
Loop time of 15.1494 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.703 ns/day, 4.208 hours/ns, 66.009 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.652     | 14.652     | 14.652     |   0.0 | 96.72
Neigh   | 0.03634    | 0.03634    | 0.03634    |   0.0 |  0.24
Comm    | 0.10384    | 0.10384    | 0.10384    |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34425    | 0.34425    | 0.34425    |   0.0 |  2.27
Other   |            | 0.01251    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3390 ave 3390 max 3390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61645 ave 61645 max 61645 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61645
Ave neighs/atom = 30.8225
Neighbor list builds = 3
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 = 333.082568517337, Press = -0.695497937386377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -1356.3811   -1356.3811   -1442.4315   -1442.4315      333.024      333.024    117026.08    117026.08   -214.90556   -214.90556 
   29000   -1356.6898   -1356.6898    -1443.219    -1443.219     334.8769     334.8769    117015.14    117015.14   -200.92429   -200.92429 
Loop time of 14.8909 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.802 ns/day, 4.136 hours/ns, 67.155 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.438     | 14.438     | 14.438     |   0.0 | 96.96
Neigh   | 0.0057719  | 0.0057719  | 0.0057719  |   0.0 |  0.04
Comm    | 0.13298    | 0.13298    | 0.13298    |   0.0 |  0.89
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.30288    | 0.30288    | 0.30288    |   0.0 |  2.03
Other   |            | 0.01157    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3398 ave 3398 max 3398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61680 ave 61680 max 61680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61680
Ave neighs/atom = 30.84
Neighbor list builds = 3
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 = 333.099807912611, Press = -0.729335319950782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -1356.6898   -1356.6898    -1443.219    -1443.219     334.8769     334.8769    117015.14    117015.14   -200.92429   -200.92429 
   30000   -1357.6745   -1357.6745   -1443.0536   -1443.0536    330.42612    330.42612    117031.39    117031.39   -234.22465   -234.22465 
Loop time of 14.6809 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.885 ns/day, 4.078 hours/ns, 68.116 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.281     | 14.281     | 14.281     |   0.0 | 97.27
Neigh   | 0.0060201  | 0.0060201  | 0.0060201  |   0.0 |  0.04
Comm    | 0.093157   | 0.093157   | 0.093157   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28908    | 0.28908    | 0.28908    |   0.0 |  1.97
Other   |            | 0.01189    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3383 ave 3383 max 3383 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61717 ave 61717 max 61717 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61717
Ave neighs/atom = 30.8585
Neighbor list builds = 3
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
116889.862448671

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0