# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.227    44984.227    7196.8385    7196.8385 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09993    293.09993    45275.238    45275.238    1980.7036    1980.7036 
Loop time of 86.4956 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.999 ns/day, 24.027 hours/ns, 11.561 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.981     | 85.981     | 85.981     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075846   | 0.075846   | 0.075846   |   0.0 |  0.09
Output  | 6.47e-05   | 6.47e-05   | 6.47e-05   |   0.0 |  0.00
Modify  | 0.40195    | 0.40195    | 0.40195    |   0.0 |  0.46
Other   |            | 0.03725    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09993    293.09993    45275.238    45275.238    1980.7036    1980.7036 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78648    284.78648    45288.184    45288.184   -1018.5971   -1018.5971 
Loop time of 82.8151 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.043 ns/day, 23.004 hours/ns, 12.075 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.225     | 82.225     | 82.225     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095498   | 0.095498   | 0.095498   |   0.0 |  0.12
Output  | 6.41e-05   | 6.41e-05   | 6.41e-05   |   0.0 |  0.00
Modify  | 0.45734    | 0.45734    | 0.45734    |   0.0 |  0.55
Other   |            | 0.03735    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01543e+06 ave 1.01543e+06 max 1.01543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015428
Ave neighs/atom = 126.92850
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78648    284.78648    45288.184    45288.184   -1018.5971   -1018.5971 
    3000   -58345.617   -58345.617   -58648.989   -58648.989     293.4109     293.4109    45293.881    45293.881   -1006.3748   -1006.3748 
Loop time of 85.0906 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.015 ns/day, 23.636 hours/ns, 11.752 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.494     | 84.494     | 84.494     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095944   | 0.095944   | 0.095944   |   0.0 |  0.11
Output  | 5.99e-05   | 5.99e-05   | 5.99e-05   |   0.0 |  0.00
Modify  | 0.4333     | 0.4333     | 0.4333     |   0.0 |  0.51
Other   |            | 0.06708    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01340e+06 ave  1.0134e+06 max  1.0134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013398
Ave neighs/atom = 126.67475
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58345.617   -58345.617   -58648.989   -58648.989     293.4109     293.4109    45293.881    45293.881   -1006.3748   -1006.3748 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54501    294.54501    45280.908    45280.908   -5.3450398   -5.3450398 
Loop time of 86.0583 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.004 ns/day, 23.905 hours/ns, 11.620 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.452     | 85.452     | 85.452     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074255   | 0.074255   | 0.074255   |   0.0 |  0.09
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.47456    | 0.47456    | 0.47456    |   0.0 |  0.55
Other   |            | 0.05702    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01299e+06 ave 1.01299e+06 max 1.01299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012990
Ave neighs/atom = 126.62375
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) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54501    294.54501    45280.908    45280.908   -5.3450398   -5.3450398 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60306    294.60306     45255.57     45255.57    2129.8023    2129.8023 
Loop time of 83.2262 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.118 hours/ns, 12.015 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.742     | 82.742     | 82.742     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096601   | 0.096601   | 0.096601   |   0.0 |  0.12
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.33052    | 0.33052    | 0.33052    |   0.0 |  0.40
Other   |            | 0.05741    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01355e+06 ave 1.01355e+06 max 1.01355e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013554
Ave neighs/atom = 126.69425
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 = 292.764875054878, Press = -88.196714410966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60306    294.60306     45255.57     45255.57    2129.8023    2129.8023 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21071    294.21071    45256.379    45256.379    2631.0825    2631.0825 
Loop time of 83.376 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.160 hours/ns, 11.994 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.822     | 82.822     | 82.822     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094542   | 0.094542   | 0.094542   |   0.0 |  0.11
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.40182    | 0.40182    | 0.40182    |   0.0 |  0.48
Other   |            | 0.05756    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014832
Ave neighs/atom = 126.85400
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 = 292.778596648093, Press = -82.2526261502086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21071    294.21071    45256.379    45256.379    2631.0825    2631.0825 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.748    45296.748   -1731.7657   -1731.7657 
Loop time of 81.6571 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.058 ns/day, 22.683 hours/ns, 12.246 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.174     | 81.174     | 81.174     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10079    | 0.10079    | 0.10079    |   0.0 |  0.12
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.34544    | 0.34544    | 0.34544    |   0.0 |  0.42
Other   |            | 0.03708    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01508e+06 ave 1.01508e+06 max 1.01508e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015084
Ave neighs/atom = 126.88550
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 = 292.980363833765, Press = -58.8804687053743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.748    45296.748   -1731.7657   -1731.7657 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36704    294.36704     45304.36     45304.36   -2065.2002   -2065.2002 
Loop time of 84.1354 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.371 hours/ns, 11.886 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.682     | 83.682     | 83.682     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074968   | 0.074968   | 0.074968   |   0.0 |  0.09
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.34181    | 0.34181    | 0.34181    |   0.0 |  0.41
Other   |            | 0.03704    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01276e+06 ave 1.01276e+06 max 1.01276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012760
Ave neighs/atom = 126.59500
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 = 293.104942597015, Press = -10.6752698401267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36704    294.36704     45304.36     45304.36   -2065.2002   -2065.2002 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68662    294.68662     45285.18     45285.18   -620.80803   -620.80803 
Loop time of 81.8612 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.055 ns/day, 22.739 hours/ns, 12.216 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.258     | 81.258     | 81.258     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09466    | 0.09466    | 0.09466    |   0.0 |  0.12
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.44209    | 0.44209    | 0.44209    |   0.0 |  0.54
Other   |            | 0.06678    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01301e+06 ave 1.01301e+06 max 1.01301e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013012
Ave neighs/atom = 126.62650
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 = 293.026817273554, Press = -0.429889568463983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68662    294.68662     45285.18     45285.18   -620.80803   -620.80803 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85363    289.85363    45267.111    45267.111    1315.8691    1315.8691 
Loop time of 83.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.032 ns/day, 23.245 hours/ns, 11.950 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.106     | 83.106     | 83.106     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11708    | 0.11708    | 0.11708    |   0.0 |  0.14
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.41225    | 0.41225    | 0.41225    |   0.0 |  0.49
Other   |            | 0.04589    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013108
Ave neighs/atom = 126.63850
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 = 293.123191650599, Press = -0.461003771723403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85363    289.85363    45267.111    45267.111    1315.8691    1315.8691 
   11000   -58343.511   -58343.511   -58648.764   -58648.764    295.22904    295.22904    45262.216    45262.216    2061.1942    2061.1942 
Loop time of 83.5303 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.034 ns/day, 23.203 hours/ns, 11.972 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.945     | 82.945     | 82.945     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077266   | 0.077266   | 0.077266   |   0.0 |  0.09
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.43834    | 0.43834    | 0.43834    |   0.0 |  0.52
Other   |            | 0.07007    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01414e+06 ave 1.01414e+06 max 1.01414e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014140
Ave neighs/atom = 126.76750
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 = 293.084061261381, Press = -8.74235563602291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58343.511   -58343.511   -58648.764   -58648.764    295.22904    295.22904    45262.216    45262.216    2061.1942    2061.1942 
   12000   -58351.824   -58351.824    -58651.93    -58651.93    290.25182    290.25182    45283.303    45283.303   -314.62824   -314.62824 
Loop time of 83.0257 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.041 ns/day, 23.063 hours/ns, 12.044 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.438     | 82.438     | 82.438     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095836   | 0.095836   | 0.095836   |   0.0 |  0.12
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.4542     | 0.4542     | 0.4542     |   0.0 |  0.55
Other   |            | 0.03772    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01505e+06 ave 1.01505e+06 max 1.01505e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015046
Ave neighs/atom = 126.88075
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 = 293.200879321407, Press = -13.6420546722198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58351.824   -58351.824    -58651.93    -58651.93    290.25182    290.25182    45283.303    45283.303   -314.62824   -314.62824 
   13000   -58347.022   -58347.022   -58649.471   -58649.471    292.51729    292.51729    45314.996    45314.996   -3112.7533   -3112.7533 
Loop time of 82.6765 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.045 ns/day, 22.966 hours/ns, 12.095 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.164     | 82.164     | 82.164     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09651    | 0.09651    | 0.09651    |   0.0 |  0.12
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.35846    | 0.35846    | 0.35846    |   0.0 |  0.43
Other   |            | 0.05723    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013784
Ave neighs/atom = 126.72300
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 = 293.292053966336, Press = -7.78341828065781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58347.022   -58347.022   -58649.471   -58649.471    292.51729    292.51729    45314.996    45314.996   -3112.7533   -3112.7533 
   14000   -58345.659   -58345.659   -58650.559   -58650.559    294.88782    294.88782    45303.847    45303.847   -2100.8387   -2100.8387 
Loop time of 83.1546 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.039 ns/day, 23.098 hours/ns, 12.026 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.578     | 82.578     | 82.578     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095489   | 0.095489   | 0.095489   |   0.0 |  0.11
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.42172    | 0.42172    | 0.42172    |   0.0 |  0.51
Other   |            | 0.05936    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01222e+06 ave 1.01222e+06 max 1.01222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012224
Ave neighs/atom = 126.52800
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 = 293.219557957586, Press = 2.72845957674037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.659   -58345.659   -58650.559   -58650.559    294.88782    294.88782    45303.847    45303.847   -2100.8387   -2100.8387 
   15000    -58356.64    -58356.64   -58655.534   -58655.534    289.07881    289.07881    45262.561    45262.561    1322.8772    1322.8772 
Loop time of 83.0678 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.040 ns/day, 23.074 hours/ns, 12.038 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.578     | 82.578     | 82.578     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074505   | 0.074505   | 0.074505   |   0.0 |  0.09
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.35786    | 0.35786    | 0.35786    |   0.0 |  0.43
Other   |            | 0.0577     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01256e+06 ave 1.01256e+06 max 1.01256e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012564
Ave neighs/atom = 126.57050
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 = 293.173535942531, Press = 3.00856921598176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -58356.64    -58356.64   -58655.534   -58655.534    289.07881    289.07881    45262.561    45262.561    1322.8772    1322.8772 
   16000   -58346.093   -58346.093   -58649.424   -58649.424    293.36983    293.36983    45260.543    45260.543    2223.1344    2223.1344 
Loop time of 80.0442 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.079 ns/day, 22.234 hours/ns, 12.493 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.504     | 79.504     | 79.504     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094835   | 0.094835   | 0.094835   |   0.0 |  0.12
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.40819    | 0.40819    | 0.40819    |   0.0 |  0.51
Other   |            | 0.03676    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01432e+06 ave 1.01432e+06 max 1.01432e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014322
Ave neighs/atom = 126.79025
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 = 293.081171871495, Press = -2.46073460844659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58346.093   -58346.093   -58649.424   -58649.424    293.36983    293.36983    45260.543    45260.543    2223.1344    2223.1344 
   17000   -58351.113   -58351.113   -58653.371   -58653.371    292.33355    292.33355    45274.273    45274.273    461.03337    461.03337 
Loop time of 80.7635 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.070 ns/day, 22.434 hours/ns, 12.382 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.199     | 80.199     | 80.199     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12986    | 0.12986    | 0.12986    |   0.0 |  0.16
Output  | 9.47e-05   | 9.47e-05   | 9.47e-05   |   0.0 |  0.00
Modify  | 0.38443    | 0.38443    | 0.38443    |   0.0 |  0.48
Other   |            | 0.04997    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014828
Ave neighs/atom = 126.85350
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 = 293.089011282594, Press = -5.45486202146614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58351.113   -58351.113   -58653.371   -58653.371    292.33355    292.33355    45274.273    45274.273    461.03337    461.03337 
   18000   -58345.674   -58345.674   -58652.422   -58652.422    296.67547    296.67547    45294.628    45294.628   -1328.7417   -1328.7417 
Loop time of 80.7324 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.070 ns/day, 22.426 hours/ns, 12.387 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.13      | 80.13      | 80.13      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11676    | 0.11676    | 0.11676    |   0.0 |  0.14
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.40974    | 0.40974    | 0.40974    |   0.0 |  0.51
Other   |            | 0.07628    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01387e+06 ave 1.01387e+06 max 1.01387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013870
Ave neighs/atom = 126.73375
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 = 293.206070144602, Press = -4.86190758210492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58345.674   -58345.674   -58652.422   -58652.422    296.67547    296.67547    45294.628    45294.628   -1328.7417   -1328.7417 
   19000   -58347.735   -58347.735     -58649.5     -58649.5    291.85587    291.85587    45311.686    45311.686   -2831.4177   -2831.4177 
Loop time of 83.8172 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.031 ns/day, 23.283 hours/ns, 11.931 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.269     | 83.269     | 83.269     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1365     | 0.1365     | 0.1365     |   0.0 |  0.16
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.37312    | 0.37312    | 0.37312    |   0.0 |  0.45
Other   |            | 0.03832    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01283e+06 ave 1.01283e+06 max 1.01283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012834
Ave neighs/atom = 126.60425
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 = 293.224840567309, Press = -0.343565581072722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58347.735   -58347.735     -58649.5     -58649.5    291.85587    291.85587    45311.686    45311.686   -2831.4177   -2831.4177 
   20000    -58351.16    -58351.16   -58652.855   -58652.855    291.78872    291.78872    45277.493    45277.493    175.73515    175.73515 
Loop time of 79.5083 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.087 ns/day, 22.086 hours/ns, 12.577 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.967     | 78.967     | 78.967     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095076   | 0.095076   | 0.095076   |   0.0 |  0.12
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.39849    | 0.39849    | 0.39849    |   0.0 |  0.50
Other   |            | 0.04757    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01208e+06 ave 1.01208e+06 max 1.01208e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012084
Ave neighs/atom = 126.51050
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 = 293.313234960263, Press = 5.82939560947155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58351.16    -58351.16   -58652.855   -58652.855    291.78872    291.78872    45277.493    45277.493    175.73515    175.73515 
   21000   -58344.899   -58344.899   -58653.014   -58653.014    297.99657    297.99657    45253.527    45253.527    2707.2205    2707.2205 
Loop time of 82.2605 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.050 ns/day, 22.850 hours/ns, 12.157 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.767     | 81.767     | 81.767     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079613   | 0.079613   | 0.079613   |   0.0 |  0.10
Output  | 6.21e-05   | 6.21e-05   | 6.21e-05   |   0.0 |  0.00
Modify  | 0.37681    | 0.37681    | 0.37681    |   0.0 |  0.46
Other   |            | 0.0368     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.01403e+06 ave 1.01403e+06 max 1.01403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014032
Ave neighs/atom = 126.75400
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
45280.6351760722

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0