# 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 2.850997872650624*${_u_distance}
variable latticeconst_converted equal 2.850997872650624*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85099787265062
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000576973 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.4491764686    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4491764686/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4491764686/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4491764686/(1*1*${_u_distance})
variable      V0_metal equal 23173.4491764686/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.4491764686*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.4491764686 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8494.5875   -8494.5875   -8559.9991   -8559.9991       253.15       253.15    23173.449    23173.449    3014.9706    3014.9706 
    1000   -8434.3952   -8434.3952   -8501.7737   -8501.7737    260.76164    260.76164      23472.2      23472.2   -3257.0264   -3257.0264 
Loop time of 106.136 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.814 ns/day, 29.482 hours/ns, 9.422 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.5      | 105.5      | 105.5      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17762    | 0.17762    | 0.17762    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41928    | 0.41928    | 0.41928    |   0.0 |  0.40
Other   |            | 0.04278    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8434.3952   -8434.3952   -8501.7737   -8501.7737    260.76164    260.76164      23472.2      23472.2   -3257.0264   -3257.0264 
    2000    -8429.661    -8429.661   -8494.1338   -8494.1338    249.51636    249.51636    23455.715    23455.715   -2.0388281   -2.0388281 
Loop time of 103.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.614 hours/ns, 9.708 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.45     | 102.45     | 102.45     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11714    | 0.11714    | 0.11714    |   0.0 |  0.11
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.43493    | 0.43493    | 0.43493    |   0.0 |  0.42
Other   |            | 0.01227    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108570 ave 108570 max 108570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217140 ave 217140 max 217140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217140
Ave neighs/atom = 108.57
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8429.661    -8429.661   -8494.1338   -8494.1338    249.51636    249.51636    23455.715    23455.715   -2.0388281   -2.0388281 
    3000   -8434.6514   -8434.6514   -8500.5057   -8500.5057     254.8632     254.8632    23420.179    23420.179     1074.153     1074.153 
Loop time of 101.043 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.068 hours/ns, 9.897 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.62     | 100.62     | 100.62     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086062   | 0.086062   | 0.086062   |   0.0 |  0.09
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.29714    | 0.29714    | 0.29714    |   0.0 |  0.29
Other   |            | 0.042      |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108317 ave 108317 max 108317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216634 ave 216634 max 216634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216634
Ave neighs/atom = 108.317
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8434.6514   -8434.6514   -8500.5057   -8500.5057     254.8632     254.8632    23420.179    23420.179     1074.153     1074.153 
    4000   -8430.7985   -8430.7985   -8497.9741   -8497.9741    259.97655    259.97655    23453.438    23453.438   -664.18303   -664.18303 
Loop time of 100.389 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.886 hours/ns, 9.961 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.844     | 99.844     | 99.844     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1468     | 0.1468     | 0.1468     |   0.0 |  0.15
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32645    | 0.32645    | 0.32645    |   0.0 |  0.33
Other   |            | 0.07213    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108935 ave 108935 max 108935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217870 ave 217870 max 217870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217870
Ave neighs/atom = 108.935
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8430.7985   -8430.7985   -8497.9741   -8497.9741    259.97655    259.97655    23453.438    23453.438   -664.18303   -664.18303 
    5000   -8433.0336   -8433.0336    -8497.093    -8497.093    247.91622    247.91622    23452.713    23452.713   -642.53523   -642.53523 
Loop time of 99.8546 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.865 ns/day, 27.737 hours/ns, 10.015 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.339     | 99.339     | 99.339     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086282   | 0.086282   | 0.086282   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29696    | 0.29696    | 0.29696    |   0.0 |  0.30
Other   |            | 0.132      |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108601 ave 108601 max 108601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217202 ave 217202 max 217202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217202
Ave neighs/atom = 108.601
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 = 248.935069274594, Press = 508.143124625558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8433.0336   -8433.0336    -8497.093    -8497.093    247.91622    247.91622    23452.713    23452.713   -642.53523   -642.53523 
    6000   -8432.8164   -8432.8164   -8498.5817   -8498.5817    254.51855    254.51855    23426.426    23426.426    1158.7927    1158.7927 
Loop time of 100.658 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.858 ns/day, 27.960 hours/ns, 9.935 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.14     | 100.14     | 100.14     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14635    | 0.14635    | 0.14635    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36014    | 0.36014    | 0.36014    |   0.0 |  0.36
Other   |            | 0.01174    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108366 ave 108366 max 108366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216732 ave 216732 max 216732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216732
Ave neighs/atom = 108.366
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 = 252.234027152168, Press = 37.587228977963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8432.8164   -8432.8164   -8498.5817   -8498.5817    254.51855    254.51855    23426.426    23426.426    1158.7927    1158.7927 
    7000   -8430.9169   -8430.9169   -8498.3994   -8498.3994    261.16439    261.16439    23470.308    23470.308   -1923.6518   -1923.6518 
Loop time of 99.5312 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.648 hours/ns, 10.047 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.984     | 98.984     | 98.984     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14613    | 0.14613    | 0.14613    |   0.0 |  0.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32949    | 0.32949    | 0.32949    |   0.0 |  0.33
Other   |            | 0.07166    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108629 ave 108629 max 108629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217258 ave 217258 max 217258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217258
Ave neighs/atom = 108.629
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 = 252.70917179054, Press = -30.7167313457695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8430.9169   -8430.9169   -8498.3994   -8498.3994    261.16439    261.16439    23470.308    23470.308   -1923.6518   -1923.6518 
    8000   -8432.9554   -8432.9554   -8498.9499   -8498.9499    255.40577    255.40577    23465.431    23465.431    -1720.632    -1720.632 
Loop time of 99.3473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.596 hours/ns, 10.066 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.859     | 98.859     | 98.859     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1159     | 0.1159     | 0.1159     |   0.0 |  0.12
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.30038    | 0.30038    | 0.30038    |   0.0 |  0.30
Other   |            | 0.07172    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108557 ave 108557 max 108557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217114 ave 217114 max 217114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217114
Ave neighs/atom = 108.557
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 = 252.977032177905, Press = 25.8614993055212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8432.9554   -8432.9554   -8498.9499   -8498.9499    255.40577    255.40577    23465.431    23465.431    -1720.632    -1720.632 
    9000    -8435.294    -8435.294   -8498.9557   -8498.9557    246.37724    246.37724    23415.113    23415.113    1828.3671    1828.3671 
Loop time of 90.3804 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.956 ns/day, 25.106 hours/ns, 11.064 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.898     | 89.898     | 89.898     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050044   | 0.050044   | 0.050044   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39085    | 0.39085    | 0.39085    |   0.0 |  0.43
Other   |            | 0.04173    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108593 ave 108593 max 108593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217186 ave 217186 max 217186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217186
Ave neighs/atom = 108.593
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 = 252.798505590402, Press = 9.05334209457452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8435.294    -8435.294   -8498.9557   -8498.9557    246.37724    246.37724    23415.113    23415.113    1828.3671    1828.3671 
   10000   -8431.3534   -8431.3534   -8497.4462   -8497.4462    255.78629    255.78629    23448.541    23448.541   -200.60557   -200.60557 
Loop time of 93.1578 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.927 ns/day, 25.877 hours/ns, 10.734 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.709     | 92.709     | 92.709     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10763    | 0.10763    | 0.10763    |   0.0 |  0.12
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29956    | 0.29956    | 0.29956    |   0.0 |  0.32
Other   |            | 0.0419     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108844 ave 108844 max 108844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217688 ave 217688 max 217688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217688
Ave neighs/atom = 108.844
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 = 252.46863903491, Press = -3.57836557824766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8431.3534   -8431.3534   -8497.4462   -8497.4462    255.78629    255.78629    23448.541    23448.541   -200.60557   -200.60557 
   11000   -8432.6515   -8432.6515   -8498.2397   -8498.2397    253.83291    253.83291    23448.875    23448.875   -406.24146   -406.24146 
Loop time of 92.497 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.934 ns/day, 25.694 hours/ns, 10.811 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.074     | 92.074     | 92.074     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085977   | 0.085977   | 0.085977   |   0.0 |  0.09
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.28991    | 0.28991    | 0.28991    |   0.0 |  0.31
Other   |            | 0.04754    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108571 ave 108571 max 108571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217142 ave 217142 max 217142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217142
Ave neighs/atom = 108.571
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 = 252.497991004467, Press = 10.0291310336509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8432.6515   -8432.6515   -8498.2397   -8498.2397    253.83291    253.83291    23448.875    23448.875   -406.24146   -406.24146 
   12000    -8431.954    -8431.954   -8497.4256   -8497.4256    253.38174    253.38174    23435.067    23435.067    1002.9886    1002.9886 
Loop time of 93.4395 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.925 ns/day, 25.955 hours/ns, 10.702 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.082     | 93.082     | 93.082     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056023   | 0.056023   | 0.056023   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29019    | 0.29019    | 0.29019    |   0.0 |  0.31
Other   |            | 0.01175    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108717 ave 108717 max 108717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217434 ave 217434 max 217434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217434
Ave neighs/atom = 108.717
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 = 252.602924118676, Press = 1.51846663597456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8431.954    -8431.954   -8497.4256   -8497.4256    253.38174    253.38174    23435.067    23435.067    1002.9886    1002.9886 
   13000   -8433.2948   -8433.2948   -8499.1421   -8499.1421     254.8356     254.8356    23449.707    23449.707   -699.79078   -699.79078 
Loop time of 90.9569 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.347     | 90.347     | 90.347     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055914   | 0.055914   | 0.055914   |   0.0 |  0.06
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45172    | 0.45172    | 0.45172    |   0.0 |  0.50
Other   |            | 0.1019     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108776 ave 108776 max 108776 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217552 ave 217552 max 217552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217552
Ave neighs/atom = 108.776
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 = 252.7666579669, Press = 0.770541205293092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8433.2948   -8433.2948   -8499.1421   -8499.1421     254.8356     254.8356    23449.707    23449.707   -699.79078   -699.79078 
   14000   -8430.1229   -8430.1229   -8497.3851   -8497.3851    260.31161    260.31161    23455.286    23455.286   -629.86626   -629.86626 
Loop time of 88.0942 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.981 ns/day, 24.471 hours/ns, 11.351 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.666     | 87.666     | 87.666     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.126      | 0.126      | 0.126      |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26032    | 0.26032    | 0.26032    |   0.0 |  0.30
Other   |            | 0.04168    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108657 ave 108657 max 108657 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217314 ave 217314 max 217314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217314
Ave neighs/atom = 108.657
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 = 252.957579565902, Press = 3.88298899223078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8430.1229   -8430.1229   -8497.3851   -8497.3851    260.31161    260.31161    23455.286    23455.286   -629.86626   -629.86626 
   15000   -8432.1051   -8432.1051   -8498.5042   -8498.5042    256.97127    256.97127    23443.127    23443.127    22.425624    22.425624 
Loop time of 82.8105 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.043 ns/day, 23.003 hours/ns, 12.076 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.405     | 82.405     | 82.405     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16619    | 0.16619    | 0.16619    |   0.0 |  0.20
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22041    | 0.22041    | 0.22041    |   0.0 |  0.27
Other   |            | 0.01851    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108484 ave 108484 max 108484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216968 ave 216968 max 216968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216968
Ave neighs/atom = 108.484
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 = 252.916500159976, Press = 3.73424796485362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8432.1051   -8432.1051   -8498.5042   -8498.5042    256.97127    256.97127    23443.127    23443.127    22.425624    22.425624 
   16000   -8434.9917   -8434.9917   -8500.1425   -8500.1425    252.14044    252.14044    23420.556    23420.556    1403.0242    1403.0242 
Loop time of 83.3702 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.036 ns/day, 23.158 hours/ns, 11.995 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.024     | 83.024     | 83.024     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075039   | 0.075039   | 0.075039   |   0.0 |  0.09
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.25953    | 0.25953    | 0.25953    |   0.0 |  0.31
Other   |            | 0.01181    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108751 ave 108751 max 108751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217502 ave 217502 max 217502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217502
Ave neighs/atom = 108.751
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 = 252.859483173375, Press = -0.288776584903982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8434.9917   -8434.9917   -8500.1425   -8500.1425    252.14044    252.14044    23420.556    23420.556    1403.0242    1403.0242 
   17000   -8431.7181   -8431.7181   -8496.6786   -8496.6786    251.40374    251.40374    23483.882    23483.882   -2608.0539   -2608.0539 
Loop time of 82.4647 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.048 ns/day, 22.907 hours/ns, 12.126 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.964     | 81.964     | 81.964     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10609    | 0.10609    | 0.10609    |   0.0 |  0.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.38318    | 0.38318    | 0.38318    |   0.0 |  0.46
Other   |            | 0.01167    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    109013 ave 109013 max 109013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  218026 ave 218026 max 218026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218026
Ave neighs/atom = 109.013
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 = 252.725569408669, Press = -0.558509708058389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8431.7181   -8431.7181   -8496.6786   -8496.6786    251.40374    251.40374    23483.882    23483.882   -2608.0539   -2608.0539 
   18000   -8430.5132   -8430.5132   -8498.1569   -8498.1569    261.78817    261.78817    23428.222    23428.222     1181.416     1181.416 
Loop time of 76.3605 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.131 ns/day, 21.211 hours/ns, 13.096 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.936     | 75.936     | 75.936     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065948   | 0.065948   | 0.065948   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32707    | 0.32707    | 0.32707    |   0.0 |  0.43
Other   |            | 0.03177    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108388 ave 108388 max 108388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216776 ave 216776 max 216776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216776
Ave neighs/atom = 108.388
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 = 252.70325064543, Press = 6.49215340819262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8430.5132   -8430.5132   -8498.1569   -8498.1569    261.78817    261.78817    23428.222    23428.222     1181.416     1181.416 
   19000   -8434.0246   -8434.0246   -8499.3696   -8499.3696    252.89189    252.89189    23429.636    23429.636    721.08097    721.08097 
Loop time of 70.6911 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.222 ns/day, 19.636 hours/ns, 14.146 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.284     | 70.284     | 70.284     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065571   | 0.065571   | 0.065571   |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28995    | 0.28995    | 0.28995    |   0.0 |  0.41
Other   |            | 0.05168    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108721 ave 108721 max 108721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217442 ave 217442 max 217442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217442
Ave neighs/atom = 108.721
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 = 252.862842948757, Press = -0.617401512330729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8434.0246   -8434.0246   -8499.3696   -8499.3696    252.89189    252.89189    23429.636    23429.636    721.08097    721.08097 
   20000   -8428.7097   -8428.7097   -8495.7303   -8495.7303     259.3765     259.3765        23463        23463   -767.99838   -767.99838 
Loop time of 70.6259 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.223 ns/day, 19.618 hours/ns, 14.159 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    | 70.297     | 70.297     | 70.297     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066144   | 0.066144   | 0.066144   |   0.0 |  0.09
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25067    | 0.25067    | 0.25067    |   0.0 |  0.35
Other   |            | 0.01177    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108792 ave 108792 max 108792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217584 ave 217584 max 217584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217584
Ave neighs/atom = 108.792
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 = 252.893822903478, Press = 0.0961791144140488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8428.7097   -8428.7097   -8495.7303   -8495.7303     259.3765     259.3765        23463        23463   -767.99838   -767.99838 
   21000    -8432.835    -8432.835   -8498.6408   -8498.6408     254.6754     254.6754     23445.34     23445.34   -313.63857   -313.63857 
Loop time of 68.1493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.268 ns/day, 18.930 hours/ns, 14.674 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    | 67.741     | 67.741     | 67.741     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086395   | 0.086395   | 0.086395   |   0.0 |  0.13
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28015    | 0.28015    | 0.28015    |   0.0 |  0.41
Other   |            | 0.04181    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108415 ave 108415 max 108415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216830 ave 216830 max 216830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216830
Ave neighs/atom = 108.415
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 = 253.003804647335, Press = 3.28146590070176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8432.835    -8432.835   -8498.6408   -8498.6408     254.6754     254.6754     23445.34     23445.34   -313.63857   -313.63857 
   22000    -8435.006    -8435.006    -8498.869    -8498.869    247.15633    247.15633    23425.371    23425.371    1061.7532    1061.7532 
Loop time of 66.5685 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.298 ns/day, 18.491 hours/ns, 15.022 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    | 66.191     | 66.191     | 66.191     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045763   | 0.045763   | 0.045763   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32025    | 0.32025    | 0.32025    |   0.0 |  0.48
Other   |            | 0.01167    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    108632 ave 108632 max 108632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  217264 ave 217264 max 217264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217264
Ave neighs/atom = 108.632
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
23444.9891824194

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0