# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
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_JeongLee_2020_PtC__MO_716623333967_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 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    44984.229    44984.229    7196.8698    7196.8698 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09994    293.09994    45275.238    45275.238    1980.7015    1980.7015 
Loop time of 247.693 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.349 ns/day, 68.804 hours/ns, 4.037 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.94     | 246.94     | 246.94     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16452    | 0.16452    | 0.16452    |   0.0 |  0.07
Output  | 6.31e-05   | 6.31e-05   | 6.31e-05   |   0.0 |  0.00
Modify  | 0.54279    | 0.54279    | 0.54279    |   0.0 |  0.22
Other   |            | 0.051      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.52000e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190.00000
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) = 11.89 | 11.89 | 11.89 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    293.09994    293.09994    45275.238    45275.238    1980.7015    1980.7015 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78647    284.78647    45288.184    45288.184   -1018.6111   -1018.6111 
Loop time of 266.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.990 hours/ns, 3.754 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.43     | 265.43     | 265.43     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10987    | 0.10987    | 0.10987    |   0.0 |  0.04
Output  | 5.94e-05   | 5.94e-05   | 5.94e-05   |   0.0 |  0.00
Modify  | 0.74493    | 0.74493    | 0.74493    |   0.0 |  0.28
Other   |            | 0.07663    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.98175
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) = 11.89 | 11.89 | 11.89 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    284.78647    284.78647    45288.184    45288.184   -1018.6111   -1018.6111 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41089    293.41089    45293.881    45293.881   -1006.3922   -1006.3922 
Loop time of 262.338 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.872 hours/ns, 3.812 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.61     | 261.61     | 261.61     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16469    | 0.16469    | 0.16469    |   0.0 |  0.06
Output  | 4.93e-05   | 4.93e-05   | 4.93e-05   |   0.0 |  0.00
Modify  | 0.48322    | 0.48322    | 0.48322    |   0.0 |  0.18
Other   |            | 0.08117    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51990e+06 ave  1.5199e+06 max  1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519900
Ave neighs/atom = 189.98750
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) = 11.89 | 11.89 | 11.89 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    293.41089    293.41089    45293.881    45293.881   -1006.3922   -1006.3922 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54503    294.54503    45280.908    45280.908   -5.3462279   -5.3462279 
Loop time of 263.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.231 hours/ns, 3.793 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.77     | 262.77     | 262.77     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1638     | 0.1638     | 0.1638     |   0.0 |  0.06
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.57586    | 0.57586    | 0.57586    |   0.0 |  0.22
Other   |            | 0.1209     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519884
Ave neighs/atom = 189.98550
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) = 11.89 | 11.89 | 11.89 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    294.54503    294.54503    45280.908    45280.908   -5.3462279   -5.3462279 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60305    294.60305     45255.57     45255.57    2129.8415    2129.8415 
Loop time of 260.956 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.331 ns/day, 72.488 hours/ns, 3.832 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.08     | 260.08     | 260.08     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14484    | 0.14484    | 0.14484    |   0.0 |  0.06
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.64298    | 0.64298    | 0.64298    |   0.0 |  0.25
Other   |            | 0.08669    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519876
Ave neighs/atom = 189.98450
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 = 292.764887675885, Press = -88.1955059128456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    294.60305    294.60305     45255.57     45255.57    2129.8415    2129.8415 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21074    294.21074    45256.378    45256.378    2631.1156    2631.1156 
Loop time of 251.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.343 ns/day, 69.945 hours/ns, 3.971 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.92     | 250.92     | 250.92     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19366    | 0.19366    | 0.19366    |   0.0 |  0.08
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.57981    | 0.57981    | 0.57981    |   0.0 |  0.23
Other   |            | 0.1062     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519924
Ave neighs/atom = 189.99050
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 = 292.778595402655, Press = -82.2534987817237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    294.21074    294.21074    45256.378    45256.378    2631.1156    2631.1156 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53297    288.53297    45296.748    45296.748   -1731.7286   -1731.7286 
Loop time of 258.486 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.334 ns/day, 71.802 hours/ns, 3.869 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.68     | 257.68     | 257.68     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12443    | 0.12443    | 0.12443    |   0.0 |  0.05
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.62216    | 0.62216    | 0.62216    |   0.0 |  0.24
Other   |            | 0.05576    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519876
Ave neighs/atom = 189.98450
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 = 292.98036443167, Press = -58.8803240240967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    288.53297    288.53297    45296.748    45296.748   -1731.7286   -1731.7286 
    8000    -58345.16    -58345.16   -58649.521   -58649.521    294.36698    294.36698    45304.359    45304.359   -2065.1218   -2065.1218 
Loop time of 244.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.354 ns/day, 67.862 hours/ns, 4.093 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.55     | 243.55     | 243.55     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19825    | 0.19825    | 0.19825    |   0.0 |  0.08
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.5233     | 0.5233     | 0.5233     |   0.0 |  0.21
Other   |            | 0.03526    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519860
Ave neighs/atom = 189.98250
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 = 293.104942194279, Press = -10.6753777398081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58649.521   -58649.521    294.36698    294.36698    45304.359    45304.359   -2065.1218   -2065.1218 
    9000   -58350.582   -58350.582   -58655.273   -58655.273    294.68621    294.68621     45285.18     45285.18   -620.77118   -620.77118 
Loop time of 253.505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.418 hours/ns, 3.945 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.68     | 252.68     | 252.68     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.06
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.54286    | 0.54286    | 0.54286    |   0.0 |  0.21
Other   |            | 0.12       |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.98175
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 = 293.026816797553, Press = -0.43034293290106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58655.273   -58655.273    294.68621    294.68621     45285.18     45285.18   -620.77118   -620.77118 
   10000   -58352.017   -58352.017   -58651.713   -58651.713    289.85415    289.85415    45267.111    45267.111     1315.812     1315.812 
Loop time of 248.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.135 hours/ns, 4.018 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.13     | 248.13     | 248.13     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14969    | 0.14969    | 0.14969    |   0.0 |  0.06
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.55046    | 0.55046    | 0.55046    |   0.0 |  0.22
Other   |            | 0.05684    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519884
Ave neighs/atom = 189.98550
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 = 293.123191693216, Press = -0.461231151480496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58651.713   -58651.713    289.85415    289.85415    45267.111    45267.111     1315.812     1315.812 
   11000   -58343.511   -58343.511   -58648.765   -58648.765    295.22966    295.22966    45262.216    45262.216     2061.132     2061.132 
Loop time of 250.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.619 hours/ns, 3.990 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.77     | 249.77     | 249.77     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17062    | 0.17062    | 0.17062    |   0.0 |  0.07
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.63363    | 0.63363    | 0.63363    |   0.0 |  0.25
Other   |            | 0.05618    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51990e+06 ave  1.5199e+06 max  1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519896
Ave neighs/atom = 189.98700
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 = 293.084063389337, Press = -8.74291386103049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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   -58648.765   -58648.765    295.22966    295.22966    45262.216    45262.216     2061.132     2061.132 
   12000   -58351.824   -58351.824    -58651.93    -58651.93    290.25169    290.25169    45283.305    45283.305   -314.84717   -314.84717 
Loop time of 257.674 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.576 hours/ns, 3.881 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.88     | 256.88     | 256.88     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16437    | 0.16437    | 0.16437    |   0.0 |  0.06
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.57703    | 0.57703    | 0.57703    |   0.0 |  0.22
Other   |            | 0.05616    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519912
Ave neighs/atom = 189.98900
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 = 293.200869888966, Press = -13.6422165946768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    290.25169    290.25169    45283.305    45283.305   -314.84717   -314.84717 
   13000   -58347.018   -58347.018   -58649.471   -58649.471    292.52088    292.52088    45314.998    45314.998   -3112.8346   -3112.8346 
Loop time of 249.463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.295 hours/ns, 4.009 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.67     | 248.67     | 248.67     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10398    | 0.10398    | 0.10398    |   0.0 |  0.04
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.65286    | 0.65286    | 0.65286    |   0.0 |  0.26
Other   |            | 0.03584    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519886
Ave neighs/atom = 189.98575
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 = 293.292041214867, Press = -7.78240144192081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58347.018   -58347.018   -58649.471   -58649.471    292.52088    292.52088    45314.998    45314.998   -3112.8346   -3112.8346 
   14000   -58345.631   -58345.631   -58650.542   -58650.542    294.89846    294.89846     45303.87     45303.87   -2101.5449   -2101.5449 
Loop time of 242.885 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.468 hours/ns, 4.117 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.07     | 242.07     | 242.07     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2041     | 0.2041     | 0.2041     |   0.0 |  0.08
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.51956    | 0.51956    | 0.51956    |   0.0 |  0.21
Other   |            | 0.0958     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519808
Ave neighs/atom = 189.97600
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 = 293.219891898231, Press = 2.72845134500323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.631   -58345.631   -58650.542   -58650.542    294.89846    294.89846     45303.87     45303.87   -2101.5449   -2101.5449 
   15000   -58356.673   -58356.673   -58655.554   -58655.554    289.06694    289.06694    45262.529    45262.529     1324.176     1324.176 
Loop time of 222.853 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.388 ns/day, 61.904 hours/ns, 4.487 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 222.11     | 222.11     | 222.11     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16382    | 0.16382    | 0.16382    |   0.0 |  0.07
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.54412    | 0.54412    | 0.54412    |   0.0 |  0.24
Other   |            | 0.03625    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519882
Ave neighs/atom = 189.98525
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 = 293.173690483717, Press = 3.01683997008679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58356.673   -58356.673   -58655.554   -58655.554    289.06694    289.06694    45262.529    45262.529     1324.176     1324.176 
   16000   -58346.125   -58346.125   -58649.445   -58649.445    293.36015    293.36015     45260.51     45260.51    2224.8834    2224.8834 
Loop time of 220.652 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.392 ns/day, 61.292 hours/ns, 4.532 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.93     | 219.93     | 219.93     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14973    | 0.14973    | 0.14973    |   0.0 |  0.07
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.4777     | 0.4777     | 0.4777     |   0.0 |  0.22
Other   |            | 0.09693    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519894
Ave neighs/atom = 189.98675
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 = 293.081358152322, Press = -2.45627838947769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58346.125   -58346.125   -58649.445   -58649.445    293.36015    293.36015     45260.51     45260.51    2224.8834    2224.8834 
   17000   -58351.092   -58351.092   -58653.365   -58653.365    292.34695    292.34695    45274.317    45274.317    457.93423    457.93423 
Loop time of 203.726 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.590 hours/ns, 4.909 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.16     | 203.16     | 203.16     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12386    | 0.12386    | 0.12386    |   0.0 |  0.06
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.40234    | 0.40234    | 0.40234    |   0.0 |  0.20
Other   |            | 0.03567    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519872
Ave neighs/atom = 189.98400
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 = 293.091133491359, Press = -5.44640634784026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58351.092   -58351.092   -58653.365   -58653.365    292.34695    292.34695    45274.317    45274.317    457.93423    457.93423 
   18000   -58346.861   -58346.861   -58653.035   -58653.035    296.12049    296.12049    45294.039    45294.039   -1329.2981   -1329.2981 
Loop time of 207.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.560 hours/ns, 4.826 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.66     | 206.66     | 206.66     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1272     | 0.1272     | 0.1272     |   0.0 |  0.06
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.39327    | 0.39327    | 0.39327    |   0.0 |  0.19
Other   |            | 0.03611    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 189.98325
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 = 293.20586792996, Press = -4.73787598697701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58346.861   -58346.861   -58653.035   -58653.035    296.12049    296.12049    45294.039    45294.039   -1329.2981   -1329.2981 
   19000    -58345.81    -58345.81    -58648.57    -58648.57    292.81824    292.81824    45312.403    45312.403   -2810.8014   -2810.8014 
Loop time of 242.911 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.475 hours/ns, 4.117 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.2      | 242.2      | 242.2      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12465    | 0.12465    | 0.12465    |   0.0 |  0.05
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.53527    | 0.53527    | 0.53527    |   0.0 |  0.22
Other   |            | 0.05257    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 189.98325
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 = 293.219533422304, Press = -0.321970505224312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58345.81    -58345.81    -58648.57    -58648.57    292.81824    292.81824    45312.403    45312.403   -2810.8014   -2810.8014 
   20000   -58350.638   -58350.638   -58652.697   -58652.697    292.13986    292.13986    45276.114    45276.114    332.82238    332.82238 
Loop time of 279.639 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.309 ns/day, 77.678 hours/ns, 3.576 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.83     | 278.83     | 278.83     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10379    | 0.10379    | 0.10379    |   0.0 |  0.04
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.60901    | 0.60901    | 0.60901    |   0.0 |  0.22
Other   |            | 0.09655    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519834
Ave neighs/atom = 189.97925
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 = 293.309045507614, Press = 5.43780555953104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58350.638   -58350.638   -58652.697   -58652.697    292.13986    292.13986    45276.114    45276.114    332.82238    332.82238 
   21000   -58344.503   -58344.503   -58652.579   -58652.579    297.95988    297.95988    45253.382    45253.382    2748.9545    2748.9545 
Loop time of 274.291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.192 hours/ns, 3.646 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.36     | 273.36     | 273.36     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28831    | 0.28831    | 0.28831    |   0.0 |  0.11
Output  | 0.0001037  | 0.0001037  | 0.0001037  |   0.0 |  0.00
Modify  | 0.60289    | 0.60289    | 0.60289    |   0.0 |  0.22
Other   |            | 0.03577    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519850
Ave neighs/atom = 189.98125
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
45280.5914643738

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0