# 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 2.8822117894887933*${_u_distance}
variable latticeconst_converted equal 2.8822117894887933*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88221178948879
Lattice spacing in x,y,z = 2.88221 2.88221 2.88221
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.8221 28.8221 28.8221)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000295877 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
pair_coeff    * * Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23942.9506780177    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23942.9506780177/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23942.9506780177/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23942.9506780177/(1*1*${_u_distance})
variable      V0_metal equal 23942.9506780177/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23942.9506780177*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23942.9506780177 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8141.286    -8141.286   -8206.6977   -8206.6977       253.15       253.15    23942.951    23942.951    2918.0915    2918.0915 
    1000   -8144.2664   -8144.2664    -8211.466    -8211.466    260.06939    260.06939    22920.104    22920.104    903.94702    903.94702 
Loop time of 7.56194 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.426 ns/day, 2.101 hours/ns, 132.241 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3917     | 7.3917     | 7.3917     |   0.0 | 97.75
Neigh   | 0.028927   | 0.028927   | 0.028927   |   0.0 |  0.38
Comm    | 0.028856   | 0.028856   | 0.028856   |   0.0 |  0.38
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.10059    | 0.10059    | 0.10059    |   0.0 |  1.33
Other   |            | 0.01185    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4865 ave 4865 max 4865 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:  275438 ave 275438 max 275438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275438
Ave neighs/atom = 137.719
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8144.2664   -8144.2664    -8211.466    -8211.466    260.06939    260.06939    22920.104    22920.104    903.94702    903.94702 
    2000   -8165.1667   -8165.1667   -8232.7928   -8232.7928    261.72016    261.72016    22791.741    22791.741    1247.9819    1247.9819 
Loop time of 7.36479 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.731 ns/day, 2.046 hours/ns, 135.781 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2071     | 7.2071     | 7.2071     |   0.0 | 97.86
Neigh   | 0.019377   | 0.019377   | 0.019377   |   0.0 |  0.26
Comm    | 0.04903    | 0.04903    | 0.04903    |   0.0 |  0.67
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.077886   | 0.077886   | 0.077886   |   0.0 |  1.06
Other   |            | 0.01134    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4854 ave 4854 max 4854 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:  276680 ave 276680 max 276680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276680
Ave neighs/atom = 138.34
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8165.1667   -8165.1667   -8232.7928   -8232.7928    261.72016    261.72016    22791.741    22791.741    1247.9819    1247.9819 
    3000   -8176.2093   -8176.2093   -8241.6366   -8241.6366    253.21022    253.21022    22793.211    22793.211   -101.99829   -101.99829 
Loop time of 7.25877 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.903 ns/day, 2.016 hours/ns, 137.764 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0751     | 7.0751     | 7.0751     |   0.0 | 97.47
Neigh   | 0.026477   | 0.026477   | 0.026477   |   0.0 |  0.36
Comm    | 0.048461   | 0.048461   | 0.048461   |   0.0 |  0.67
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.077241   | 0.077241   | 0.077241   |   0.0 |  1.06
Other   |            | 0.03145    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4834 ave 4834 max 4834 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:  276564 ave 276564 max 276564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276564
Ave neighs/atom = 138.282
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8176.2093   -8176.2093   -8241.6366   -8241.6366    253.21022    253.21022    22793.211    22793.211   -101.99829   -101.99829 
    4000   -8179.4274   -8179.4274   -8245.6934   -8245.6934    256.45647    256.45647    22683.097    22683.097     2210.252     2210.252 
Loop time of 6.46403 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.366 ns/day, 1.796 hours/ns, 154.702 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3119     | 6.3119     | 6.3119     |   0.0 | 97.65
Neigh   | 0.0094709  | 0.0094709  | 0.0094709  |   0.0 |  0.15
Comm    | 0.029404   | 0.029404   | 0.029404   |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.10128    | 0.10128    | 0.10128    |   0.0 |  1.57
Other   |            | 0.01191    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4874 ave 4874 max 4874 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:  277474 ave 277474 max 277474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277474
Ave neighs/atom = 138.737
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8179.4274   -8179.4274   -8245.6934   -8245.6934    256.45647    256.45647    22683.097    22683.097     2210.252     2210.252 
    5000   -8183.4202   -8183.4202   -8247.1865   -8247.1865    246.78213    246.78213    22707.247    22707.247    599.15971    599.15971 
Loop time of 6.40869 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.482 ns/day, 1.780 hours/ns, 156.038 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2892     | 6.2892     | 6.2892     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028994   | 0.028994   | 0.028994   |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.078746   | 0.078746   | 0.078746   |   0.0 |  1.23
Other   |            | 0.01173    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4861 ave 4861 max 4861 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:  277378 ave 277378 max 277378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277378
Ave neighs/atom = 138.689
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 = 251.68932449615, Press = 522.096787799767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8183.4202   -8183.4202   -8247.1865   -8247.1865    246.78213    246.78213    22707.247    22707.247    599.15971    599.15971 
    6000   -8177.7832   -8177.7832   -8243.5749   -8243.5749    254.62085    254.62085    22777.347    22777.347   -3530.2321   -3530.2321 
Loop time of 9.62243 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.979 ns/day, 2.673 hours/ns, 103.924 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4        | 9.4        | 9.4        |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068716   | 0.068716   | 0.068716   |   0.0 |  0.71
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.12204    | 0.12204    | 0.12204    |   0.0 |  1.27
Other   |            | 0.03166    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4850 ave 4850 max 4850 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:  276198 ave 276198 max 276198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276198
Ave neighs/atom = 138.099
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 = 254.547511604433, Press = 35.9412532512628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8177.7832   -8177.7832   -8243.5749   -8243.5749    254.62085    254.62085    22777.347    22777.347   -3530.2321   -3530.2321 
    7000   -8179.8344   -8179.8344   -8247.4788   -8247.4788    261.79109    261.79109    22731.203    22731.203   -566.54381   -566.54381 
Loop time of 8.27284 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.444 ns/day, 2.298 hours/ns, 120.878 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1172     | 8.1172     | 8.1172     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027258   | 0.027258   | 0.027258   |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.11748    | 0.11748    | 0.11748    |   0.0 |  1.42
Other   |            | 0.0109     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4809 ave 4809 max 4809 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:  276620 ave 276620 max 276620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276620
Ave neighs/atom = 138.31
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 = 254.259839231492, Press = 2.39609806430992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8179.8344   -8179.8344   -8247.4788   -8247.4788    261.79109    261.79109    22731.203    22731.203   -566.54381   -566.54381 
    8000   -8182.8309   -8182.8309    -8247.458    -8247.458    250.11348    250.11348    22683.218    22683.218    1639.2729    1639.2729 
Loop time of 9.49787 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.097 ns/day, 2.638 hours/ns, 105.287 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2751     | 9.2751     | 9.2751     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070029   | 0.070029   | 0.070029   |   0.0 |  0.74
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14126    | 0.14126    | 0.14126    |   0.0 |  1.49
Other   |            | 0.01149    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4848 ave 4848 max 4848 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:  276116 ave 276116 max 276116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276116
Ave neighs/atom = 138.058
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 = 253.828014596975, Press = 1.22630563902501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8182.8309   -8182.8309    -8247.458    -8247.458    250.11348    250.11348    22683.218    22683.218    1639.2729    1639.2729 
    9000   -8182.0566   -8182.0566   -8247.5154   -8247.5154    253.33265    253.33265     22705.75     22705.75    826.01688    826.01688 
Loop time of 9.2168 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.374 ns/day, 2.560 hours/ns, 108.498 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0583     | 9.0583     | 9.0583     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047933   | 0.047933   | 0.047933   |   0.0 |  0.52
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.099501   | 0.099501   | 0.099501   |   0.0 |  1.08
Other   |            | 0.01109    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4849 ave 4849 max 4849 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:  276732 ave 276732 max 276732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276732
Ave neighs/atom = 138.366
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 = 253.549557344687, Press = 18.2418449471742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8182.0566   -8182.0566   -8247.5154   -8247.5154    253.33265    253.33265     22705.75     22705.75    826.01688    826.01688 
   10000   -8183.2971   -8183.2971   -8246.6201   -8246.6201    245.06671    245.06671    22730.168    22730.168   -982.36856   -982.36856 
Loop time of 7.88893 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.952 ns/day, 2.191 hours/ns, 126.760 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6842     | 7.6842     | 7.6842     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070239   | 0.070239   | 0.070239   |   0.0 |  0.89
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  1.54
Other   |            | 0.01277    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4856 ave 4856 max 4856 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:  276450 ave 276450 max 276450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276450
Ave neighs/atom = 138.225
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 = 253.283190377672, Press = 8.3844131905327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8183.2971   -8183.2971   -8246.6201   -8246.6201    245.06671    245.06671    22730.168    22730.168   -982.36856   -982.36856 
   11000   -8180.4247   -8180.4247    -8245.112    -8245.112    250.34672    250.34672    22759.313    22759.313   -1988.4171   -1988.4171 
Loop time of 10.1568 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.507 ns/day, 2.821 hours/ns, 98.457 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.993      | 9.993      | 9.993      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048995   | 0.048995   | 0.048995   |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10293    | 0.10293    | 0.10293    |   0.0 |  1.01
Other   |            | 0.01179    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4836 ave 4836 max 4836 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:  276316 ave 276316 max 276316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276316
Ave neighs/atom = 138.158
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 = 253.133320320293, Press = -4.78018509144013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8180.4247   -8180.4247    -8245.112    -8245.112    250.34672    250.34672    22759.313    22759.313   -1988.4171   -1988.4171 
   12000   -8181.5356   -8181.5356   -8246.7605   -8246.7605     252.4273     252.4273    22682.904    22682.904    1563.8588    1563.8588 
Loop time of 8.5559 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.098 ns/day, 2.377 hours/ns, 116.878 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3531     | 8.3531     | 8.3531     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028542   | 0.028542   | 0.028542   |   0.0 |  0.33
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.14161    | 0.14161    | 0.14161    |   0.0 |  1.66
Other   |            | 0.03258    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4844 ave 4844 max 4844 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:  276134 ave 276134 max 276134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276134
Ave neighs/atom = 138.067
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 = 253.017766704898, Press = -0.689134244837975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8181.5356   -8181.5356   -8246.7605   -8246.7605     252.4273     252.4273    22682.904    22682.904    1563.8588    1563.8588 
   13000   -8181.1657   -8181.1657   -8246.9979   -8246.9979    254.77763    254.77763    22689.927    22689.927    1245.4264    1245.4264 
Loop time of 9.01761 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.581 ns/day, 2.505 hours/ns, 110.894 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8741     | 8.8741     | 8.8741     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028809   | 0.028809   | 0.028809   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10299    | 0.10299    | 0.10299    |   0.0 |  1.14
Other   |            | 0.01172    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4835 ave 4835 max 4835 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:  276610 ave 276610 max 276610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276610
Ave neighs/atom = 138.305
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 = 253.221173062427, Press = 9.5733762159103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8181.1657   -8181.1657   -8246.9979   -8246.9979    254.77763    254.77763    22689.927    22689.927    1245.4264    1245.4264 
   14000      -8179.6      -8179.6   -8245.4553   -8245.4553    254.86674    254.86674    22727.267    22727.267   -1203.6555   -1203.6555 
Loop time of 8.73569 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.890 ns/day, 2.427 hours/ns, 114.473 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4845     | 8.4845     | 8.4845     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078905   | 0.078905   | 0.078905   |   0.0 |  0.90
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14083    | 0.14083    | 0.14083    |   0.0 |  1.61
Other   |            | 0.03144    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4835 ave 4835 max 4835 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:  276646 ave 276646 max 276646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276646
Ave neighs/atom = 138.323
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 = 253.280052237473, Press = 6.28061358484163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000      -8179.6      -8179.6   -8245.4553   -8245.4553    254.86674    254.86674    22727.267    22727.267   -1203.6555   -1203.6555 
   15000   -8182.3786   -8182.3786   -8248.0162   -8248.0162    254.02413    254.02413    22723.177    22723.177   -853.36123   -853.36123 
Loop time of 9.67023 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.935 ns/day, 2.686 hours/ns, 103.410 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4682     | 9.4682     | 9.4682     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028398   | 0.028398   | 0.028398   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16209    | 0.16209    | 0.16209    |   0.0 |  1.68
Other   |            | 0.01153    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4835 ave 4835 max 4835 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:  276244 ave 276244 max 276244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276244
Ave neighs/atom = 138.122
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 = 253.497578714217, Press = 3.81591565300263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8182.3786   -8182.3786   -8248.0162   -8248.0162    254.02413    254.02413    22723.177    22723.177   -853.36123   -853.36123 
   16000   -8181.1841   -8181.1841   -8247.5527   -8247.5527    256.85334    256.85334    22725.198    22725.198   -1160.4492   -1160.4492 
Loop time of 9.88661 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.739 ns/day, 2.746 hours/ns, 101.147 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6432     | 9.6432     | 9.6432     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078986   | 0.078986   | 0.078986   |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15262    | 0.15262    | 0.15262    |   0.0 |  1.54
Other   |            | 0.01172    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4835 ave 4835 max 4835 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:  276288 ave 276288 max 276288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276288
Ave neighs/atom = 138.144
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 = 253.457983058218, Press = -0.182908987357409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8181.1841   -8181.1841   -8247.5527   -8247.5527    256.85334    256.85334    22725.198    22725.198   -1160.4492   -1160.4492 
   17000   -8185.0592   -8185.0592   -8247.0368   -8247.0368    239.85963    239.85963    22730.792    22730.792   -1512.8731   -1512.8731 
Loop time of 8.48943 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.177 ns/day, 2.358 hours/ns, 117.794 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2487     | 8.2487     | 8.2487     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048058   | 0.048058   | 0.048058   |   0.0 |  0.57
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18134    | 0.18134    | 0.18134    |   0.0 |  2.14
Other   |            | 0.01129    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4839 ave 4839 max 4839 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:  276172 ave 276172 max 276172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276172
Ave neighs/atom = 138.086
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 = 253.230663758569, Press = 2.44023767989374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8185.0592   -8185.0592   -8247.0368   -8247.0368    239.85963    239.85963    22730.792    22730.792   -1512.8731   -1512.8731 
   18000   -8181.8912   -8181.8912   -8248.0929   -8248.0929    256.20733    256.20733    22692.697    22692.697    580.24664    580.24664 
Loop time of 9.45079 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.142 ns/day, 2.625 hours/ns, 105.811 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.248      | 9.248      | 9.248      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04874    | 0.04874    | 0.04874    |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14245    | 0.14245    | 0.14245    |   0.0 |  1.51
Other   |            | 0.01156    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4850 ave 4850 max 4850 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:  276368 ave 276368 max 276368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276368
Ave neighs/atom = 138.184
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 = 253.186011776373, Press = -3.71322977993014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.141 | 4.141 | 4.141 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8181.8912   -8181.8912   -8248.0929   -8248.0929    256.20733    256.20733    22692.697    22692.697    580.24664    580.24664 
   19000   -8178.5485   -8178.5485   -8245.0416   -8245.0416    257.33486    257.33486    22681.791    22681.791    2525.2859    2525.2859 
Loop time of 8.75683 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.867 ns/day, 2.432 hours/ns, 114.197 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5561     | 8.5561     | 8.5561     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028237   | 0.028237   | 0.028237   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  1.38
Other   |            | 0.05138    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4850 ave 4850 max 4850 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:  276440 ave 276440 max 276440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276440
Ave neighs/atom = 138.22
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
22710.6159087687

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0