# 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 5.432005196809769*${_u_distance}
variable latticeconst_converted equal 5.432005196809769*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43200519680977
Lattice spacing in x,y,z = 5.43201 5.43201 5.43201
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3201 54.3201 54.3201)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000778198 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 Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002
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 160280.441589376    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.441589376/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.441589376/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.441589376/(1*1*${_u_distance})
variable      V0_metal equal 160280.441589376/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160280.441589376*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160280.441589376 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36692.299   -36692.299    -37036.76    -37036.76       333.15       333.15    160280.44    160280.44    2295.5114    2295.5114 
    1000    -36317.04    -36317.04   -36662.713   -36662.713    334.32197    334.32197    161401.14    161401.14   -381.08105   -381.08105 
Loop time of 74.5145 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.160 ns/day, 20.698 hours/ns, 13.420 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.527     | 73.527     | 73.527     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14418    | 0.14418    | 0.14418    |   0.0 |  0.19
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.78854    | 0.78854    | 0.78854    |   0.0 |  1.06
Other   |            | 0.05473    |            |       |  0.07

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) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36317.04    -36317.04   -36662.713   -36662.713    334.32197    334.32197    161401.14    161401.14   -381.08105   -381.08105 
    2000   -36352.275   -36352.275   -36694.418   -36694.418    330.90753    330.90753    161268.17    161268.17    190.39947    190.39947 
Loop time of 72.9461 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.184 ns/day, 20.263 hours/ns, 13.709 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    | 72.088     | 72.088     | 72.088     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11415    | 0.11415    | 0.11415    |   0.0 |  0.16
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.7086     | 0.7086     | 0.7086     |   0.0 |  0.97
Other   |            | 0.03486    |            |       |  0.05

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) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36352.275   -36352.275   -36694.418   -36694.418    330.90753    330.90753    161268.17    161268.17    190.39947    190.39947 
    3000   -36335.535   -36335.535   -36688.974   -36688.974    341.83298    341.83298     161281.1     161281.1   -39.567033   -39.567033 
Loop time of 69.1355 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.250 ns/day, 19.204 hours/ns, 14.464 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.315     | 68.315     | 68.315     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12361    | 0.12361    | 0.12361    |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.64214    | 0.64214    | 0.64214    |   0.0 |  0.93
Other   |            | 0.05484    |            |       |  0.08

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) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36335.535   -36335.535   -36688.974   -36688.974    341.83298    341.83298     161281.1     161281.1   -39.567033   -39.567033 
    4000   -36343.034   -36343.034   -36688.121   -36688.121    333.75501    333.75501    161341.49    161341.49   -397.51658   -397.51658 
Loop time of 69.9533 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.235 ns/day, 19.431 hours/ns, 14.295 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.087     | 69.087     | 69.087     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10446    | 0.10446    | 0.10446    |   0.0 |  0.15
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.61576    | 0.61576    | 0.61576    |   0.0 |  0.88
Other   |            | 0.1455     |            |       |  0.21

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) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36343.034   -36343.034   -36688.121   -36688.121    333.75501    333.75501    161341.49    161341.49   -397.51658   -397.51658 
    5000   -36343.047   -36343.047   -36685.316   -36685.316    331.02924    331.02924    161253.23    161253.23    336.49084    336.49084 
Loop time of 65.9205 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.311 ns/day, 18.311 hours/ns, 15.170 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.047     | 65.047     | 65.047     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10465    | 0.10465    | 0.10465    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.63351    | 0.63351    | 0.63351    |   0.0 |  0.96
Other   |            | 0.1352     |            |       |  0.21

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 = 333.741957420298, Press = -204.585655053581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36343.047   -36343.047   -36685.316   -36685.316    331.02924    331.02924    161253.23    161253.23    336.49084    336.49084 
    6000   -36338.565   -36338.565   -36683.156   -36683.156     333.2759     333.2759    161435.18    161435.18   -704.72345   -704.72345 
Loop time of 63.7237 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.106     | 63.106     | 63.106     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044799   | 0.044799   | 0.044799   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.47705    | 0.47705    | 0.47705    |   0.0 |  0.75
Other   |            | 0.09548    |            |       |  0.15

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 = 332.652232132524, Press = -16.5304454339046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36338.565   -36338.565   -36683.156   -36683.156     333.2759     333.2759    161435.18    161435.18   -704.72345   -704.72345 
    7000   -36346.993   -36346.993   -36679.801   -36679.801    321.87972    321.87972    161303.65    161303.65   -227.91903   -227.91903 
Loop time of 55.6608 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.552 ns/day, 15.461 hours/ns, 17.966 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.022     | 55.022     | 55.022     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10473    | 0.10473    | 0.10473    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45823    | 0.45823    | 0.45823    |   0.0 |  0.82
Other   |            | 0.07589    |            |       |  0.14

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 = 333.136930652214, Press = 14.6181627715384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36346.993   -36346.993   -36679.801   -36679.801    321.87972    321.87972    161303.65    161303.65   -227.91903   -227.91903 
    8000   -36337.138   -36337.138   -36686.484   -36686.484    337.87424    337.87424    161194.82    161194.82    629.42784    629.42784 
Loop time of 61.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.402 ns/day, 17.120 hours/ns, 16.225 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.922     | 60.922     | 60.922     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10478    | 0.10478    | 0.10478    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.50953    | 0.50953    | 0.50953    |   0.0 |  0.83
Other   |            | 0.09564    |            |       |  0.16

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 = 333.148756148161, Press = -7.83646541311617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36337.138   -36337.138   -36686.484   -36686.484    337.87424    337.87424    161194.82    161194.82    629.42784    629.42784 
    9000   -36347.213   -36347.213   -36688.994   -36688.994    330.55837    330.55837    161432.51    161432.51   -913.08008   -913.08008 
Loop time of 61.9312 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.203 hours/ns, 16.147 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.309     | 61.309     | 61.309     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065305   | 0.065305   | 0.065305   |   0.0 |  0.11
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.52052    | 0.52052    | 0.52052    |   0.0 |  0.84
Other   |            | 0.03586    |            |       |  0.06

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 = 333.112814899518, Press = -3.00519568305135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36347.213   -36347.213   -36688.994   -36688.994    330.55837    330.55837    161432.51    161432.51   -913.08008   -913.08008 
   10000   -36339.702   -36339.702   -36681.898   -36681.898    330.95946    330.95946    161255.57    161255.57    292.79941    292.79941 
Loop time of 58.7387 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.471 ns/day, 16.316 hours/ns, 17.025 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.18      | 58.18      | 58.18      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084622   | 0.084622   | 0.084622   |   0.0 |  0.14
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.43839    | 0.43839    | 0.43839    |   0.0 |  0.75
Other   |            | 0.03531    |            |       |  0.06

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 = 333.129345322375, Press = 0.864032922092074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36339.702   -36339.702   -36681.898   -36681.898    330.95946    330.95946    161255.57    161255.57    292.79941    292.79941 
   11000   -36341.142   -36341.142   -36686.652   -36686.652    334.16512    334.16512    161302.67    161302.67    66.035705    66.035705 
Loop time of 62.6613 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.379 ns/day, 17.406 hours/ns, 15.959 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.857     | 61.857     | 61.857     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065053   | 0.065053   | 0.065053   |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.66243    | 0.66243    | 0.66243    |   0.0 |  1.06
Other   |            | 0.07642    |            |       |  0.12

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 = 333.175558904712, Press = -5.21745099051849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36341.142   -36341.142   -36686.652   -36686.652    334.16512    334.16512    161302.67    161302.67    66.035705    66.035705 
   12000   -36340.387   -36340.387    -36688.31    -36688.31    336.49883    336.49883    161388.21    161388.21   -530.20124   -530.20124 
Loop time of 57.1954 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.511 ns/day, 15.888 hours/ns, 17.484 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.52      | 56.52      | 56.52      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10533    | 0.10533    | 0.10533    |   0.0 |  0.18
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.53291    | 0.53291    | 0.53291    |   0.0 |  0.93
Other   |            | 0.03672    |            |       |  0.06

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 = 333.411227881072, Press = -0.285842817742282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36340.387   -36340.387    -36688.31    -36688.31    336.49883    336.49883    161388.21    161388.21   -530.20124   -530.20124 
   13000   -36341.805   -36341.805   -36681.674   -36681.674    328.70905    328.70905    161113.62    161113.62     1172.907     1172.907 
Loop time of 61.9566 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.210 hours/ns, 16.140 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.194     | 61.194     | 61.194     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085394   | 0.085394   | 0.085394   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.58081    | 0.58081    | 0.58081    |   0.0 |  0.94
Other   |            | 0.09615    |            |       |  0.16

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 = 333.335691553139, Press = 1.39300736463567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36341.805   -36341.805   -36681.674   -36681.674    328.70905    328.70905    161113.62    161113.62     1172.907     1172.907 
   14000   -36345.115   -36345.115   -36689.376   -36689.376    332.95661    332.95661    161328.26    161328.26   -104.74536   -104.74536 
Loop time of 58.5639 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.475 ns/day, 16.268 hours/ns, 17.075 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.884     | 57.884     | 57.884     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064341   | 0.064341   | 0.064341   |   0.0 |  0.11
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.51979    | 0.51979    | 0.51979    |   0.0 |  0.89
Other   |            | 0.09592    |            |       |  0.16

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 = 333.384655560888, Press = -4.80358433343041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36345.115   -36345.115   -36689.376   -36689.376    332.95661    332.95661    161328.26    161328.26   -104.74536   -104.74536 
   15000   -36340.602   -36340.602   -36682.076   -36682.076    330.26018    330.26018       161362       161362   -454.63066   -454.63066 
Loop time of 55.1797 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.566 ns/day, 15.328 hours/ns, 18.123 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.43      | 54.43      | 54.43      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084867   | 0.084867   | 0.084867   |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.54847    | 0.54847    | 0.54847    |   0.0 |  0.99
Other   |            | 0.1164     |            |       |  0.21

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 = 333.290534747456, Press = 0.433109177178313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36340.602   -36340.602   -36682.076   -36682.076    330.26018    330.26018       161362       161362   -454.63066   -454.63066 
   16000   -36352.664   -36352.664   -36690.231   -36690.231    326.48309    326.48309     161233.6     161233.6    165.98771    165.98771 
Loop time of 54.6243 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.582 ns/day, 15.173 hours/ns, 18.307 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.882     | 53.882     | 53.882     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085051   | 0.085051   | 0.085051   |   0.0 |  0.16
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.58052    | 0.58052    | 0.58052    |   0.0 |  1.06
Other   |            | 0.07666    |            |       |  0.14

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 = 333.130820198354, Press = -1.1769603105158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36352.664   -36352.664   -36690.231   -36690.231    326.48309    326.48309     161233.6     161233.6    165.98771    165.98771 
   17000   -36341.184   -36341.184   -36682.014   -36682.014    329.63834    329.63834    161403.08    161403.08   -717.35997   -717.35997 
Loop time of 53.3886 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.830 hours/ns, 18.731 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.705     | 52.705     | 52.705     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085567   | 0.085567   | 0.085567   |   0.0 |  0.16
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.52157    | 0.52157    | 0.52157    |   0.0 |  0.98
Other   |            | 0.07679    |            |       |  0.14

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 = 333.12310214168, Press = -1.22281111737092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36341.184   -36341.184   -36682.014   -36682.014    329.63834    329.63834    161403.08    161403.08   -717.35997   -717.35997 
   18000   -36337.805   -36337.805   -36679.385   -36679.385    330.36367    330.36367     161251.1     161251.1    393.61551    393.61551 
Loop time of 52.1603 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.656 ns/day, 14.489 hours/ns, 19.172 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.538     | 51.538     | 51.538     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065283   | 0.065283   | 0.065283   |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50019    | 0.50019    | 0.50019    |   0.0 |  0.96
Other   |            | 0.05627    |            |       |  0.11

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 = 333.164209918583, Press = 1.39592224125251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36337.805   -36337.805   -36679.385   -36679.385    330.36367    330.36367     161251.1     161251.1    393.61551    393.61551 
   19000   -36341.409   -36341.409   -36686.911   -36686.911    334.15725    334.15725    161164.03    161164.03    780.03304    780.03304 
Loop time of 55.7835 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.549 ns/day, 15.495 hours/ns, 17.926 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.14      | 55.14      | 55.14      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085392   | 0.085392   | 0.085392   |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48198    | 0.48198    | 0.48198    |   0.0 |  0.86
Other   |            | 0.07651    |            |       |  0.14

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 = 333.281943648514, Press = -2.83429549874173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36341.409   -36341.409   -36686.911   -36686.911    334.15725    334.15725    161164.03    161164.03    780.03304    780.03304 
   20000   -36345.687   -36345.687   -36684.549   -36684.549    327.73484    327.73484    161480.94    161480.94   -1030.8513   -1030.8513 
Loop time of 66.5569 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.298 ns/day, 18.488 hours/ns, 15.025 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.692     | 65.692     | 65.692     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.68606    | 0.68606    | 0.68606    |   0.0 |  1.03
Other   |            | 0.07547    |            |       |  0.11

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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
161304.054817346

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0