# 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 3.165199972689152*${_u_distance}
variable latticeconst_converted equal 3.165199972689152*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519997268915
Lattice spacing in x,y,z = 3.1652 3.1652 3.1652
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.652 31.652 31.652)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000303984 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_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 31710.5270189675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*1*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5270189675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5270189675 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 6.2689
  ghost atom cutoff = 6.2689
  binsize = 3.13445, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.2689
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17724.253   -17724.253       -17800       -17800       293.15       293.15    31710.527    31710.527    2551.4107    2551.4107 
    1000   -17654.347   -17654.347   -17725.907   -17725.907    276.94439    276.94439    31702.174    31702.174     334.9191     334.9191 
Loop time of 7.60048 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.368 ns/day, 2.111 hours/ns, 131.571 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2061     | 7.2061     | 7.2061     |   0.0 | 94.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11951    | 0.11951    | 0.11951    |   0.0 |  1.57
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.26396    | 0.26396    | 0.26396    |   0.0 |  3.47
Other   |            | 0.01085    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17654.347   -17654.347   -17725.907   -17725.907    276.94439    276.94439    31702.174    31702.174     334.9191     334.9191 
    2000   -17649.213   -17649.213   -17728.162   -17728.162    305.54136    305.54136    31700.302    31700.302    1336.0031    1336.0031 
Loop time of 8.56169 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.091 ns/day, 2.378 hours/ns, 116.799 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2325     | 8.2325     | 8.2325     |   0.0 | 96.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080831   | 0.080831   | 0.080831   |   0.0 |  0.94
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.21693    | 0.21693    | 0.21693    |   0.0 |  2.53
Other   |            | 0.03136    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2982 ave 2982 max 2982 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:  117546 ave 117546 max 117546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117546
Ave neighs/atom = 58.773
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17649.213   -17649.213   -17728.162   -17728.162    305.54136    305.54136    31700.302    31700.302    1336.0031    1336.0031 
    3000   -17654.877   -17654.877   -17729.173   -17729.173    287.53177    287.53177    31724.717    31724.717   -584.03476   -584.03476 
Loop time of 8.53009 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.129 ns/day, 2.369 hours/ns, 117.232 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2936     | 8.2936     | 8.2936     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039906   | 0.039906   | 0.039906   |   0.0 |  0.47
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16547    | 0.16547    | 0.16547    |   0.0 |  1.94
Other   |            | 0.03104    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3003 ave 3003 max 3003 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:  117460 ave 117460 max 117460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117460
Ave neighs/atom = 58.73
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17654.877   -17654.877   -17729.173   -17729.173    287.53177    287.53177    31724.717    31724.717   -584.03476   -584.03476 
    4000   -17649.103   -17649.103   -17725.651   -17725.651    296.24777    296.24777    31698.773    31698.773    1433.1028    1433.1028 
Loop time of 8.14645 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.606 ns/day, 2.263 hours/ns, 122.753 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7609     | 7.7609     | 7.7609     |   0.0 | 95.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059698   | 0.059698   | 0.059698   |   0.0 |  0.73
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27492    | 0.27492    | 0.27492    |   0.0 |  3.37
Other   |            | 0.05092    |            |       |  0.63

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3006 ave 3006 max 3006 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:  117320 ave 117320 max 117320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117320
Ave neighs/atom = 58.66
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17649.103   -17649.103   -17725.651   -17725.651    296.24777    296.24777    31698.773    31698.773    1433.1028    1433.1028 
    5000   -17654.042   -17654.042   -17728.637   -17728.637    288.69051    288.69051    31701.889    31701.889    1444.2073    1444.2073 
Loop time of 8.20468 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.531 ns/day, 2.279 hours/ns, 121.882 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9491     | 7.9491     | 7.9491     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049644   | 0.049644   | 0.049644   |   0.0 |  0.61
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19522    | 0.19522    | 0.19522    |   0.0 |  2.38
Other   |            | 0.01072    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2989 ave 2989 max 2989 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:  117540 ave 117540 max 117540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117540
Ave neighs/atom = 58.77
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 = 287.302159892374, Press = 227.366684975158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17654.042   -17654.042   -17728.637   -17728.637    288.69051    288.69051    31701.889    31701.889    1444.2073    1444.2073 
    6000    -17650.15    -17650.15   -17728.428   -17728.428    302.94708    302.94708    31718.237    31718.237   -836.34518   -836.34518 
Loop time of 7.40041 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.675 ns/day, 2.056 hours/ns, 135.128 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0472     | 7.0472     | 7.0472     |   0.0 | 95.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050051   | 0.050051   | 0.050051   |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29186    | 0.29186    | 0.29186    |   0.0 |  3.94
Other   |            | 0.01124    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2977 ave 2977 max 2977 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:  117464 ave 117464 max 117464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117464
Ave neighs/atom = 58.732
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 = 295.42434282703, Press = 8.69407104546505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17650.15    -17650.15   -17728.428   -17728.428    302.94708    302.94708    31718.237    31718.237   -836.34518   -836.34518 
    7000     -17651.6     -17651.6   -17726.706   -17726.706    290.66853    290.66853    31725.871    31725.871    -1843.534    -1843.534 
Loop time of 8.32448 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.379 ns/day, 2.312 hours/ns, 120.128 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1654     | 8.1654     | 8.1654     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040072   | 0.040072   | 0.040072   |   0.0 |  0.48
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10815    | 0.10815    | 0.10815    |   0.0 |  1.30
Other   |            | 0.01086    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2994 ave 2994 max 2994 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:  117320 ave 117320 max 117320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117320
Ave neighs/atom = 58.66
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 = 294.498342576718, Press = -7.63429408510562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -17651.6     -17651.6   -17726.706   -17726.706    290.66853    290.66853    31725.871    31725.871    -1843.534    -1843.534 
    8000   -17651.515   -17651.515   -17729.581   -17729.581    302.12181    302.12181    31729.689    31729.689   -2068.9369   -2068.9369 
Loop time of 8.88172 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.728 ns/day, 2.467 hours/ns, 112.591 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.56       | 8.56       | 8.56       |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060407   | 0.060407   | 0.060407   |   0.0 |  0.68
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22985    | 0.22985    | 0.22985    |   0.0 |  2.59
Other   |            | 0.03146    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2975 ave 2975 max 2975 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:  117418 ave 117418 max 117418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117418
Ave neighs/atom = 58.709
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 = 295.115617606914, Press = -18.7068067346038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17651.515   -17651.515   -17729.581   -17729.581    302.12181    302.12181    31729.689    31729.689   -2068.9369   -2068.9369 
    9000   -17650.139   -17650.139   -17727.668   -17727.668    300.04562    300.04562    31724.367    31724.367   -1364.5317   -1364.5317 
Loop time of 8.23194 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.496 ns/day, 2.287 hours/ns, 121.478 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9634     | 7.9634     | 7.9634     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059641   | 0.059641   | 0.059641   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19803    | 0.19803    | 0.19803    |   0.0 |  2.41
Other   |            | 0.01086    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117376 ave 117376 max 117376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117376
Ave neighs/atom = 58.688
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 = 294.78409665899, Press = -14.4267562481725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17650.139   -17650.139   -17727.668   -17727.668    300.04562    300.04562    31724.367    31724.367   -1364.5317   -1364.5317 
   10000   -17654.078   -17654.078   -17729.723   -17729.723    292.75088    292.75088     31712.42     31712.42     850.5601     850.5601 
Loop time of 8.51772 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.144 ns/day, 2.366 hours/ns, 117.402 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2979     | 8.2979     | 8.2979     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039842   | 0.039842   | 0.039842   |   0.0 |  0.47
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.16894    | 0.16894    | 0.16894    |   0.0 |  1.98
Other   |            | 0.01102    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  117478 ave 117478 max 117478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117478
Ave neighs/atom = 58.739
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 = 293.868867308857, Press = -1.00806852013613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17654.078   -17654.078   -17729.723   -17729.723    292.75088    292.75088     31712.42     31712.42     850.5601     850.5601 
   11000   -17652.122   -17652.122   -17726.755   -17726.755    288.83758    288.83758     31743.96     31743.96   -3825.1646   -3825.1646 
Loop time of 8.10296 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.663 ns/day, 2.251 hours/ns, 123.412 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8225     | 7.8225     | 7.8225     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  1.24
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14907    | 0.14907    | 0.14907    |   0.0 |  1.84
Other   |            | 0.03121    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2972 ave 2972 max 2972 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:  117406 ave 117406 max 117406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117406
Ave neighs/atom = 58.703
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 = 293.500983899985, Press = -7.27483198635293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17652.122   -17652.122   -17726.755   -17726.755    288.83758    288.83758     31743.96     31743.96   -3825.1646   -3825.1646 
   12000    -17650.24    -17650.24   -17728.534   -17728.534    303.00603    303.00603     31731.42     31731.42   -2641.7189   -2641.7189 
Loop time of 7.54974 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.444 ns/day, 2.097 hours/ns, 132.455 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.311      | 7.311      | 7.311      |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019722   | 0.019722   | 0.019722   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16141    | 0.16141    | 0.16141    |   0.0 |  2.14
Other   |            | 0.05755    |            |       |  0.76

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2989 ave 2989 max 2989 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:  117352 ave 117352 max 117352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117352
Ave neighs/atom = 58.676
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 = 293.370987168487, Press = -5.62311072088807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17650.24    -17650.24   -17728.534   -17728.534    303.00603    303.00603     31731.42     31731.42   -2641.7189   -2641.7189 
   13000   -17652.239   -17652.239   -17728.655   -17728.655    295.73605    295.73605     31722.36     31722.36   -508.61855   -508.61855 
Loop time of 8.34532 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.353 ns/day, 2.318 hours/ns, 119.828 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9441     | 7.9441     | 7.9441     |   0.0 | 95.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07012    | 0.07012    | 0.07012    |   0.0 |  0.84
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29976    | 0.29976    | 0.29976    |   0.0 |  3.59
Other   |            | 0.03127    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2985 ave 2985 max 2985 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:  117320 ave 117320 max 117320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117320
Ave neighs/atom = 58.66
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 = 293.340688088408, Press = -5.05025249416466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17652.239   -17652.239   -17728.655   -17728.655    295.73605    295.73605     31722.36     31722.36   -508.61855   -508.61855 
   14000   -17654.461   -17654.461   -17728.382   -17728.382    286.08318    286.08318    31687.118    31687.118    3683.0087    3683.0087 
Loop time of 7.99192 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.811 ns/day, 2.220 hours/ns, 125.126 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7227     | 7.7227     | 7.7227     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05123    | 0.05123    | 0.05123    |   0.0 |  0.64
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20722    | 0.20722    | 0.20722    |   0.0 |  2.59
Other   |            | 0.01079    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  117326 ave 117326 max 117326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117326
Ave neighs/atom = 58.663
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 = 293.285970621027, Press = -1.11877292680055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17654.461   -17654.461   -17728.382   -17728.382    286.08318    286.08318    31687.118    31687.118    3683.0087    3683.0087 
   15000   -17650.638   -17650.638   -17727.041   -17727.041     295.6864     295.6864    31692.111    31692.111    2737.0516    2737.0516 
Loop time of 8.68106 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.953 ns/day, 2.411 hours/ns, 115.193 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3291     | 8.3291     | 8.3291     |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040416   | 0.040416   | 0.040416   |   0.0 |  0.47
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30028    | 0.30028    | 0.30028    |   0.0 |  3.46
Other   |            | 0.01118    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3005 ave 3005 max 3005 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:  117454 ave 117454 max 117454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117454
Ave neighs/atom = 58.727
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 = 293.107577236452, Press = -1.54458190846513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17650.638   -17650.638   -17727.041   -17727.041     295.6864     295.6864    31692.111    31692.111    2737.0516    2737.0516 
   16000   -17657.444   -17657.444    -17730.41    -17730.41    282.38781    282.38781    31699.939    31699.939    1640.3838    1640.3838 
Loop time of 7.65284 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.290 ns/day, 2.126 hours/ns, 130.670 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2924     | 7.2924     | 7.2924     |   0.0 | 95.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04       | 0.04       | 0.04       |   0.0 |  0.52
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26922    | 0.26922    | 0.26922    |   0.0 |  3.52
Other   |            | 0.05115    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2997 ave 2997 max 2997 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:  117434 ave 117434 max 117434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117434
Ave neighs/atom = 58.717
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 = 292.996713656442, Press = 9.48606198719132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17657.444   -17657.444    -17730.41    -17730.41    282.38781    282.38781    31699.939    31699.939    1640.3838    1640.3838 
   17000    -17649.82    -17649.82   -17726.685   -17726.685    297.47351    297.47351    31736.657    31736.657   -3187.1054   -3187.1054 
Loop time of 8.3488 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.349 ns/day, 2.319 hours/ns, 119.778 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.94       | 7.94       | 7.94       |   0.0 | 95.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060013   | 0.060013   | 0.060013   |   0.0 |  0.72
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.2976     | 0.2976     | 0.2976     |   0.0 |  3.56
Other   |            | 0.05116    |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2991 ave 2991 max 2991 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:  117456 ave 117456 max 117456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117456
Ave neighs/atom = 58.728
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 = 292.856522440944, Press = -0.144232327861234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17649.82    -17649.82   -17726.685   -17726.685    297.47351    297.47351    31736.657    31736.657   -3187.1054   -3187.1054 
   18000   -17651.114   -17651.114   -17727.876   -17727.876    297.07691    297.07691    31750.284    31750.284   -4543.3126   -4543.3126 
Loop time of 8.44956 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.225 ns/day, 2.347 hours/ns, 118.349 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9207     | 7.9207     | 7.9207     |   0.0 | 93.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019498   | 0.019498   | 0.019498   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.43842    | 0.43842    | 0.43842    |   0.0 |  5.19
Other   |            | 0.07089    |            |       |  0.84

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3001 ave 3001 max 3001 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:  117296 ave 117296 max 117296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117296
Ave neighs/atom = 58.648
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 = 292.886295561768, Press = -4.57069315290912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17651.114   -17651.114   -17727.876   -17727.876    297.07691    297.07691    31750.284    31750.284   -4543.3126   -4543.3126 
   19000   -17652.425   -17652.425   -17730.287   -17730.287    301.33056    301.33056    31713.022    31713.022    84.225111    84.225111 
Loop time of 8.35935 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.336 ns/day, 2.322 hours/ns, 119.626 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9377     | 7.9377     | 7.9377     |   0.0 | 94.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060016   | 0.060016   | 0.060016   |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29037    | 0.29037    | 0.29037    |   0.0 |  3.47
Other   |            | 0.07122    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2991 ave 2991 max 2991 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:  117296 ave 117296 max 117296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117296
Ave neighs/atom = 58.648
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 = 293.114969562016, Press = -4.90560192879473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17652.425   -17652.425   -17730.287   -17730.287    301.33056    301.33056    31713.022    31713.022    84.225111    84.225111 
   20000   -17651.427   -17651.427   -17727.365   -17727.365    293.88717    293.88717    31705.166    31705.166    515.37581    515.37581 
Loop time of 8.50305 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.161 ns/day, 2.362 hours/ns, 117.605 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2067     | 8.2067     | 8.2067     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055219   | 0.055219   | 0.055219   |   0.0 |  0.65
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20979    | 0.20979    | 0.20979    |   0.0 |  2.47
Other   |            | 0.03127    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2976 ave 2976 max 2976 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:  117414 ave 117414 max 117414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117414
Ave neighs/atom = 58.707
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 = 292.973143073145, Press = -0.704119771084393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17651.427   -17651.427   -17727.365   -17727.365    293.88717    293.88717    31705.166    31705.166    515.37581    515.37581 
   21000   -17656.401   -17656.401   -17730.138   -17730.138     285.3683     285.3683    31741.058    31741.058   -2993.6211   -2993.6211 
Loop time of 8.42184 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.259 ns/day, 2.339 hours/ns, 118.739 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0815     | 8.0815     | 8.0815     |   0.0 | 95.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040246   | 0.040246   | 0.040246   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24869    | 0.24869    | 0.24869    |   0.0 |  2.95
Other   |            | 0.05137    |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117416 ave 117416 max 117416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117416
Ave neighs/atom = 58.708
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 = 292.865057437002, Press = -3.55700570439816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17656.401   -17656.401   -17730.138   -17730.138     285.3683     285.3683    31741.058    31741.058   -2993.6211   -2993.6211 
   22000   -17651.978   -17651.978   -17727.204   -17727.204    291.13086    291.13086     31707.06     31707.06    300.38367    300.38367 
Loop time of 8.27794 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.437 ns/day, 2.299 hours/ns, 120.803 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.98       | 7.98       | 7.98       |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059605   | 0.059605   | 0.059605   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22756    | 0.22756    | 0.22756    |   0.0 |  2.75
Other   |            | 0.01077    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2987 ave 2987 max 2987 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:  117214 ave 117214 max 117214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117214
Ave neighs/atom = 58.607
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 = 292.909371472579, Press = -3.17303757770944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17651.978   -17651.978   -17727.204   -17727.204    291.13086    291.13086     31707.06     31707.06    300.38367    300.38367 
   23000   -17652.013   -17652.013     -17728.9     -17728.9    297.56071    297.56071     31695.89     31695.89    2566.8405    2566.8405 
Loop time of 7.85399 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.001 ns/day, 2.182 hours/ns, 127.324 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4944     | 7.4944     | 7.4944     |   0.0 | 95.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039751   | 0.039751   | 0.039751   |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28784    | 0.28784    | 0.28784    |   0.0 |  3.66
Other   |            | 0.03196    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2999 ave 2999 max 2999 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:  117358 ave 117358 max 117358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117358
Ave neighs/atom = 58.679
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 = 292.87403699134, Press = -0.314604657713996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17652.013   -17652.013     -17728.9     -17728.9    297.56071    297.56071     31695.89     31695.89    2566.8405    2566.8405 
   24000    -17651.98    -17651.98   -17726.665   -17726.665    289.04142    289.04142    31698.267    31698.267    1414.6392    1414.6392 
Loop time of 8.45497 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.219 ns/day, 2.349 hours/ns, 118.274 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2142     | 8.2142     | 8.2142     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040087   | 0.040087   | 0.040087   |   0.0 |  0.47
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1495     | 0.1495     | 0.1495     |   0.0 |  1.77
Other   |            | 0.05118    |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2991 ave 2991 max 2991 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:  117450 ave 117450 max 117450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117450
Ave neighs/atom = 58.725
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 = 292.912632796327, Press = -0.458489537887428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17651.98    -17651.98   -17726.665   -17726.665    289.04142    289.04142    31698.267    31698.267    1414.6392    1414.6392 
   25000   -17648.438   -17648.438   -17724.723   -17724.723    295.23099    295.23099    31707.845    31707.845   -78.357906   -78.357906 
Loop time of 8.07138 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.704 ns/day, 2.242 hours/ns, 123.895 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6977     | 7.6977     | 7.6977     |   0.0 | 95.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060066   | 0.060066   | 0.060066   |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28257    | 0.28257    | 0.28257    |   0.0 |  3.50
Other   |            | 0.03102    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3013 ave 3013 max 3013 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:  117470 ave 117470 max 117470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117470
Ave neighs/atom = 58.735
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 = 292.957246853848, Press = -2.03047157542285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17648.438   -17648.438   -17724.723   -17724.723    295.23099    295.23099    31707.845    31707.845   -78.357906   -78.357906 
   26000   -17650.414   -17650.414   -17727.836   -17727.836    299.63023    299.63023    31741.126    31741.126   -3873.6036   -3873.6036 
Loop time of 8.18384 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.557 ns/day, 2.273 hours/ns, 122.192 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.885      | 7.885      | 7.885      |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040133   | 0.040133   | 0.040133   |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18765    | 0.18765    | 0.18765    |   0.0 |  2.29
Other   |            | 0.07103    |            |       |  0.87

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3028 ave 3028 max 3028 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:  117474 ave 117474 max 117474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117474
Ave neighs/atom = 58.737
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 = 292.965561245398, Press = -1.44530688763571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17650.414   -17650.414   -17727.836   -17727.836    299.63023    299.63023    31741.126    31741.126   -3873.6036   -3873.6036 
   27000   -17653.785   -17653.785   -17730.322   -17730.322    296.20685    296.20685    31747.702    31747.702   -4101.4973   -4101.4973 
Loop time of 7.92615 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.901 ns/day, 2.202 hours/ns, 126.165 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5161     | 7.5161     | 7.5161     |   0.0 | 94.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089406   | 0.089406   | 0.089406   |   0.0 |  1.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24943    | 0.24943    | 0.24943    |   0.0 |  3.15
Other   |            | 0.07121    |            |       |  0.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2998 ave 2998 max 2998 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:  117340 ave 117340 max 117340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117340
Ave neighs/atom = 58.67
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 = 292.9852076846, Press = -2.99160263558125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17653.785   -17653.785   -17730.322   -17730.322    296.20685    296.20685    31747.702    31747.702   -4101.4973   -4101.4973 
   28000   -17651.666   -17651.666   -17727.223   -17727.223    292.41253    292.41253    31716.519    31716.519   -681.92026   -681.92026 
Loop time of 8.12277 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.637 ns/day, 2.256 hours/ns, 123.111 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9426     | 7.9426     | 7.9426     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01977    | 0.01977    | 0.01977    |   0.0 |  0.24
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.14945    | 0.14945    | 0.14945    |   0.0 |  1.84
Other   |            | 0.01098    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  117198 ave 117198 max 117198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117198
Ave neighs/atom = 58.599
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 = 292.997389867287, Press = -3.51679967352425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17651.666   -17651.666   -17727.223   -17727.223    292.41253    292.41253    31716.519    31716.519   -681.92026   -681.92026 
   29000    -17651.14    -17651.14   -17727.094   -17727.094    293.94981    293.94981    31694.399    31694.399    2301.7638    2301.7638 
Loop time of 8.04399 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.741 ns/day, 2.234 hours/ns, 124.316 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6914     | 7.6914     | 7.6914     |   0.0 | 95.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081419   | 0.081419   | 0.081419   |   0.0 |  1.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23991    | 0.23991    | 0.23991    |   0.0 |  2.98
Other   |            | 0.03123    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2998 ave 2998 max 2998 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:  117472 ave 117472 max 117472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117472
Ave neighs/atom = 58.736
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31711.4648073432

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0