# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430497780442239*${_u_distance}
variable latticeconst_converted equal 5.430497780442239*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43049778044224
Lattice spacing in x,y,z = 5.4305 5.4305 5.4305
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.305 54.305 54.305)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0108421 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160147.042056231    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160147.042056231/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160147.042056231/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160147.042056231/(1*1*${_u_distance})
variable      V0_metal equal 160147.042056231/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160147.042056231*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160147.042056231 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.12138
  ghost atom cutoff = 5.12138
  binsize = 2.56069, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.12138
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36937.886   -36937.886   -37199.631   -37199.631       253.15       253.15    160147.04    160147.04    1745.7268    1745.7268 
    1000   -36651.294   -36651.294   -36922.864   -36922.864     262.6523     262.6523    160414.75    160414.75   -400.74255   -400.74255 
Loop time of 20.1814 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.281 ns/day, 5.606 hours/ns, 49.551 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.161     | 19.161     | 19.161     |   0.0 | 94.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13543    | 0.13543    | 0.13543    |   0.0 |  0.67
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.82838    | 0.82838    | 0.82838    |   0.0 |  4.10
Other   |            | 0.05637    |            |       |  0.28

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36651.294   -36651.294   -36922.864   -36922.864     262.6523     262.6523    160414.75    160414.75   -400.74255   -400.74255 
    2000   -36678.345   -36678.345   -36937.312   -36937.312    250.46337    250.46337    160382.53    160382.53   -248.87553   -248.87553 
Loop time of 19.5972 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.409 ns/day, 5.444 hours/ns, 51.028 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.6       | 18.6       | 18.6       |   0.0 | 94.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10533    | 0.10533    | 0.10533    |   0.0 |  0.54
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.74085    | 0.74085    | 0.74085    |   0.0 |  3.78
Other   |            | 0.1508     |            |       |  0.77

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36678.345   -36678.345   -36937.312   -36937.312    250.46337    250.46337    160382.53    160382.53   -248.87553   -248.87553 
    3000   -36664.644   -36664.644   -36928.487   -36928.487    255.17875    255.17875    160184.91    160184.91    1072.0454    1072.0454 
Loop time of 20.143 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.289 ns/day, 5.595 hours/ns, 49.645 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.195     | 19.195     | 19.195     |   0.0 | 95.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.62
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.76626    | 0.76626    | 0.76626    |   0.0 |  3.80
Other   |            | 0.05627    |            |       |  0.28

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36664.644   -36664.644   -36928.487   -36928.487    255.17875    255.17875    160184.91    160184.91    1072.0454    1072.0454 
    4000   -36671.901   -36671.901   -36931.126   -36931.126    250.71204    250.71204    160422.51    160422.51   -519.03961   -519.03961 
Loop time of 21.0802 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.099 ns/day, 5.856 hours/ns, 47.438 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.189     | 20.189     | 20.189     |   0.0 | 95.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12558    | 0.12558    | 0.12558    |   0.0 |  0.60
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.68895    | 0.68895    | 0.68895    |   0.0 |  3.27
Other   |            | 0.07641    |            |       |  0.36

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36671.901   -36671.901   -36931.126   -36931.126    250.71204    250.71204    160422.51    160422.51   -519.03961   -519.03961 
    5000    -36670.19    -36670.19    -36929.97    -36929.97    251.25005    251.25005    160345.86    160345.86   -2.6226186   -2.6226186 
Loop time of 20.0398 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.311 ns/day, 5.567 hours/ns, 49.901 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.055     | 19.055     | 19.055     |   0.0 | 95.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21597    | 0.21597    | 0.21597    |   0.0 |  1.08
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.73233    | 0.73233    | 0.73233    |   0.0 |  3.65
Other   |            | 0.03627    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.13879860205, Press = 165.29233711016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -36670.19    -36670.19    -36929.97    -36929.97    251.25005    251.25005    160345.86    160345.86   -2.6226186   -2.6226186 
    6000   -36667.797   -36667.797   -36926.268   -36926.268     249.9831     249.9831    160307.61    160307.61    273.55337    273.55337 
Loop time of 20.4775 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.219 ns/day, 5.688 hours/ns, 48.834 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.601     | 19.601     | 19.601     |   0.0 | 95.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14517    | 0.14517    | 0.14517    |   0.0 |  0.71
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.65575    | 0.65575    | 0.65575    |   0.0 |  3.20
Other   |            | 0.07597    |            |       |  0.37

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.902732003303, Press = -0.976464989080122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36667.797   -36667.797   -36926.268   -36926.268     249.9831     249.9831    160307.61    160307.61    273.55337    273.55337 
    7000   -36673.538   -36673.538   -36926.345   -36926.345    244.50531    244.50531    160411.41    160411.41   -583.85607   -583.85607 
Loop time of 19.7673 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.371 ns/day, 5.491 hours/ns, 50.588 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.789     | 18.789     | 18.789     |   0.0 | 95.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12537    | 0.12537    | 0.12537    |   0.0 |  0.63
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.81633    | 0.81633    | 0.81633    |   0.0 |  4.13
Other   |            | 0.03619    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.126826971052, Press = 0.516709496453292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36673.538   -36673.538   -36926.345   -36926.345    244.50531    244.50531    160411.41    160411.41   -583.85607   -583.85607 
    8000   -36665.754   -36665.754   -36928.333   -36928.333    253.95757    253.95757    160254.86    160254.86     565.6567     565.6567 
Loop time of 18.9787 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.552 ns/day, 5.272 hours/ns, 52.691 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.285     | 18.285     | 18.285     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045377   | 0.045377   | 0.045377   |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57218    | 0.57218    | 0.57218    |   0.0 |  3.01
Other   |            | 0.07622    |            |       |  0.40

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.081579550149, Press = 10.9787683412135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36665.754   -36665.754   -36928.333   -36928.333    253.95757    253.95757    160254.86    160254.86     565.6567     565.6567 
    9000   -36673.862   -36673.862   -36935.188   -36935.188    252.74483    252.74483    160280.51    160280.51    440.95374    440.95374 
Loop time of 21.0345 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.108 ns/day, 5.843 hours/ns, 47.541 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.878     | 19.878     | 19.878     |   0.0 | 94.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085974   | 0.085974   | 0.085974   |   0.0 |  0.41
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 1.0134     | 1.0134     | 1.0134     |   0.0 |  4.82
Other   |            | 0.05667    |            |       |  0.27

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.115388469709, Press = -3.11825652781941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36673.862   -36673.862   -36935.188   -36935.188    252.74483    252.74483    160280.51    160280.51    440.95374    440.95374 
   10000   -36666.668   -36666.668   -36927.891   -36927.891      252.645      252.645     160428.6     160428.6   -450.86816   -450.86816 
Loop time of 19.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.458 ns/day, 5.383 hours/ns, 51.600 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.636     | 18.636     | 18.636     |   0.0 | 96.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084649   | 0.084649   | 0.084649   |   0.0 |  0.44
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.5833     | 0.5833     | 0.5833     |   0.0 |  3.01
Other   |            | 0.07585    |            |       |  0.39

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.136378814071, Press = 1.74883455776981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36666.668   -36666.668   -36927.891   -36927.891      252.645      252.645     160428.6     160428.6   -450.86816   -450.86816 
   11000   -36672.225   -36672.225   -36937.725   -36937.725     256.7821     256.7821    160302.89    160302.89    286.30319    286.30319 
Loop time of 21.4955 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.019 ns/day, 5.971 hours/ns, 46.521 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.413     | 20.413     | 20.413     |   0.0 | 94.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10545    | 0.10545    | 0.10545    |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.86036    | 0.86036    | 0.86036    |   0.0 |  4.00
Other   |            | 0.1163     |            |       |  0.54

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.408942526497, Press = 2.15593632157242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36672.225   -36672.225   -36937.725   -36937.725     256.7821     256.7821    160302.89    160302.89    286.30319    286.30319 
   12000   -36668.153   -36668.153   -36934.477   -36934.477    257.57888    257.57888    160320.97    160320.97     165.2119     165.2119 
Loop time of 17.5626 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.920 ns/day, 4.878 hours/ns, 56.939 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.673     | 16.673     | 16.673     |   0.0 | 94.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16586    | 0.16586    | 0.16586    |   0.0 |  0.94
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62697    | 0.62697    | 0.62697    |   0.0 |  3.57
Other   |            | 0.09661    |            |       |  0.55

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224004 ave 224004 max 224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 28.0005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.34920103769, Press = -0.763909037519023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36668.153   -36668.153   -36934.477   -36934.477    257.57888    257.57888    160320.97    160320.97     165.2119     165.2119 
   13000   -36676.994   -36676.994   -36933.405   -36933.405    247.99151    247.99151    160545.67    160545.67   -1371.0805   -1371.0805 
Loop time of 19.9925 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.872     | 18.872     | 18.872     |   0.0 | 94.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085539   | 0.085539   | 0.085539   |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.9883     | 0.9883     | 0.9883     |   0.0 |  4.94
Other   |            | 0.04639    |            |       |  0.23

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.27981451148, Press = 0.958904597115072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36676.994   -36676.994   -36933.405   -36933.405    247.99151    247.99151    160545.67    160545.67   -1371.0805   -1371.0805 
   14000   -36669.631   -36669.631    -36928.58    -36928.58    250.44571    250.44571    160228.61    160228.61    713.84632    713.84632 
Loop time of 19.0959 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.525 ns/day, 5.304 hours/ns, 52.367 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.147     | 18.147     | 18.147     |   0.0 | 95.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085373   | 0.085373   | 0.085373   |   0.0 |  0.45
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76704    | 0.76704    | 0.76704    |   0.0 |  4.02
Other   |            | 0.09686    |            |       |  0.51

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.186699590099, Press = 2.79561763364625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36669.631   -36669.631    -36928.58    -36928.58    250.44571    250.44571    160228.61    160228.61    713.84632    713.84632 
   15000   -36670.159   -36670.159   -36928.471   -36928.471    249.82952    249.82952    160317.77    160317.77    150.80972    150.80972 
Loop time of 19.7196 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.381 ns/day, 5.478 hours/ns, 50.711 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.789     | 18.789     | 18.789     |   0.0 | 95.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15614    | 0.15614    | 0.15614    |   0.0 |  0.79
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.71836    | 0.71836    | 0.71836    |   0.0 |  3.64
Other   |            | 0.05635    |            |       |  0.29

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.139829117872, Press = -1.05024274395409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36670.159   -36670.159   -36928.471   -36928.471    249.82952    249.82952    160317.77    160317.77    150.80972    150.80972 
   16000   -36672.982   -36672.982   -36936.255   -36936.255    254.62849    254.62849    160418.16    160418.16   -509.10198   -509.10198 
Loop time of 18.4059 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.694 ns/day, 5.113 hours/ns, 54.330 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.545     | 17.545     | 17.545     |   0.0 | 95.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085939   | 0.085939   | 0.085939   |   0.0 |  0.47
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.67896    | 0.67896    | 0.67896    |   0.0 |  3.69
Other   |            | 0.09638    |            |       |  0.52

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.116170685117, Press = 0.789408590957617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36672.982   -36672.982   -36936.255   -36936.255    254.62849    254.62849    160418.16    160418.16   -509.10198   -509.10198 
   17000   -36664.832   -36664.832    -36928.02    -36928.02    254.54535    254.54535    160276.59    160276.59    393.02474    393.02474 
Loop time of 18.9861 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.551 ns/day, 5.274 hours/ns, 52.670 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.109     | 18.109     | 18.109     |   0.0 | 95.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10608    | 0.10608    | 0.10608    |   0.0 |  0.56
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.73545    | 0.73545    | 0.73545    |   0.0 |  3.87
Other   |            | 0.03592    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138312926982, Press = 0.982989817323175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36664.832   -36664.832    -36928.02    -36928.02    254.54535    254.54535    160276.59    160276.59    393.02474    393.02474 
   18000   -36672.336   -36672.336   -36929.613   -36929.613    248.82848    248.82848    160377.04    160377.04   -194.52569   -194.52569 
Loop time of 17.3053 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.993 ns/day, 4.807 hours/ns, 57.786 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.609     | 16.609     | 16.609     |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084979   | 0.084979   | 0.084979   |   0.0 |  0.49
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53608    | 0.53608    | 0.53608    |   0.0 |  3.10
Other   |            | 0.0755     |            |       |  0.44

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224002 ave 224002 max 224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 28.0003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.171478386646, Press = -0.934446182710495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36672.336   -36672.336   -36929.613   -36929.613    248.82848    248.82848    160377.04    160377.04   -194.52569   -194.52569 
   19000   -36666.961   -36666.961   -36929.492   -36929.492    253.90964    253.90964    160494.56    160494.56   -924.69058   -924.69058 
Loop time of 17.5965 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.910 ns/day, 4.888 hours/ns, 56.829 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.743     | 16.743     | 16.743     |   0.0 | 95.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.70
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.61915    | 0.61915    | 0.61915    |   0.0 |  3.52
Other   |            | 0.1107     |            |       |  0.63

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.151559296179, Press = 1.89466478173418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36666.961   -36666.961   -36929.492   -36929.492    253.90964    253.90964    160494.56    160494.56   -924.69058   -924.69058 
   20000   -36677.095   -36677.095   -36938.375   -36938.375    252.70075    252.70075    160241.12    160241.12    691.76551    691.76551 
Loop time of 17.5007 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.937 ns/day, 4.861 hours/ns, 57.141 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.503     | 16.503     | 16.503     |   0.0 | 94.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083723   | 0.083723   | 0.083723   |   0.0 |  0.48
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.77796    | 0.77796    | 0.77796    |   0.0 |  4.45
Other   |            | 0.136      |            |       |  0.78

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.082001184833, Press = 0.742497345198546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36677.095   -36677.095   -36938.375   -36938.375    252.70075    252.70075    160241.12    160241.12    691.76551    691.76551 
   21000   -36669.449   -36669.449   -36930.943   -36930.943    252.90789    252.90789    160377.83    160377.83   -202.98766   -202.98766 
Loop time of 17.5214 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.931 ns/day, 4.867 hours/ns, 57.073 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.774     | 16.774     | 16.774     |   0.0 | 95.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14431    | 0.14431    | 0.14431    |   0.0 |  0.82
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.52809    | 0.52809    | 0.52809    |   0.0 |  3.01
Other   |            | 0.07495    |            |       |  0.43

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.063258440194, Press = -0.515678547445088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36669.449   -36669.449   -36930.943   -36930.943    252.90789    252.90789    160377.83    160377.83   -202.98766   -202.98766 
   22000   -36673.124   -36673.124   -36933.166   -36933.166    251.50303    251.50303    160401.06    160401.06   -326.05383   -326.05383 
Loop time of 17.5927 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.911 ns/day, 4.887 hours/ns, 56.842 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.817     | 16.817     | 16.817     |   0.0 | 95.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044416   | 0.044416   | 0.044416   |   0.0 |  0.25
Output  | 9.799e-05  | 9.799e-05  | 9.799e-05  |   0.0 |  0.00
Modify  | 0.64035    | 0.64035    | 0.64035    |   0.0 |  3.64
Other   |            | 0.09121    |            |       |  0.52

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.005946519148, Press = 1.07057390481188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36673.124   -36673.124   -36933.166   -36933.166    251.50303    251.50303    160401.06    160401.06   -326.05383   -326.05383 
   23000   -36671.885   -36671.885   -36934.009   -36934.009    253.51646    253.51646    160267.75    160267.75     500.8692     500.8692 
Loop time of 17.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.981 ns/day, 4.819 hours/ns, 57.647 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.611     | 16.611     | 16.611     |   0.0 | 95.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084177   | 0.084177   | 0.084177   |   0.0 |  0.49
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.53664    | 0.53664    | 0.53664    |   0.0 |  3.09
Other   |            | 0.1155     |            |       |  0.67

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.001940409307, Press = 0.420867868873618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36671.885   -36671.885   -36934.009   -36934.009    253.51646    253.51646    160267.75    160267.75     500.8692     500.8692 
   24000   -36668.321   -36668.321    -36931.23    -36931.23    254.27535    254.27535    160381.02    160381.02   -172.49817   -172.49817 
Loop time of 17.5791 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.915 ns/day, 4.883 hours/ns, 56.886 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.881     | 16.881     | 16.881     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099443   | 0.099443   | 0.099443   |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53519    | 0.53519    | 0.53519    |   0.0 |  3.04
Other   |            | 0.06324    |            |       |  0.36

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160344.835313637

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0