# 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 5.474051356315613*${_u_distance}
variable latticeconst_converted equal 5.474051356315613*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.47405135631561
Lattice spacing in x,y,z = 5.47405 5.47405 5.47405
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.7405 54.7405 54.7405)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0208471 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 SNAP_ZuoChenLi_2019_Si__MO_869330304805_000
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 164031.253093386    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*1*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 164031.253093386*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 164031.253093386 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.9
  ghost atom cutoff = 6.9
  binsize = 3.45, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43043.807   -43043.807    -43346.91    -43346.91       293.15       293.15    164031.25    164031.25    1973.6794    1973.6794 
    1000   -42712.707   -42712.707    -43022.96    -43022.96     300.0645     300.0645    164444.87    164444.87   -590.03735   -590.03735 
Loop time of 6404.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1779.081 hours/ns, 0.156 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6404       | 6404       | 6404       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11792    | 0.11792    | 0.11792    |   0.0 |  0.00
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.51078    | 0.51078    | 0.51078    |   0.0 |  0.01
Other   |            | 0.07232    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -42712.707   -42712.707    -43022.96    -43022.96     300.0645     300.0645    164444.87    164444.87   -590.03735   -590.03735 
    2000   -42744.815   -42744.815   -43045.079   -43045.079    290.40469    290.40469    164370.96    164370.96   -371.76826   -371.76826 
Loop time of 6373.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1770.472 hours/ns, 0.157 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6373.1     | 6373.1     | 6373.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095684   | 0.095684   | 0.095684   |   0.0 |  0.00
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.42119    | 0.42119    | 0.42119    |   0.0 |  0.01
Other   |            | 0.0918     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  556420 ave 556420 max 556420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556420
Ave neighs/atom = 69.5525
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -42744.815   -42744.815   -43045.079   -43045.079    290.40469    290.40469    164370.96    164370.96   -371.76826   -371.76826 
    3000    -42727.88    -42727.88   -43041.471   -43041.471    303.29368    303.29368    164237.99    164237.99    690.36297    690.36297 
Loop time of 5981.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1661.562 hours/ns, 0.167 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5981.1     | 5981.1     | 5981.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075895   | 0.075895   | 0.075895   |   0.0 |  0.00
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41239    | 0.41239    | 0.41239    |   0.0 |  0.01
Other   |            | 0.05182    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8117 ave 8117 max 8117 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:  557056 ave 557056 max 557056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557056
Ave neighs/atom = 69.632
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -42727.88    -42727.88   -43041.471   -43041.471    303.29368    303.29368    164237.99    164237.99    690.36297    690.36297 
    4000   -42736.179   -42736.179   -43042.736   -43042.736    296.49056    296.49056    164188.06    164188.06    571.60746    571.60746 
Loop time of 5611.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1558.779 hours/ns, 0.178 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5611       | 5611       | 5611       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11596    | 0.11596    | 0.11596    |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.3894     | 0.3894     | 0.3894     |   0.0 |  0.01
Other   |            | 0.07212    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  557148 ave 557148 max 557148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557148
Ave neighs/atom = 69.6435
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -42736.179   -42736.179   -43042.736   -43042.736    296.49056    296.49056    164188.06    164188.06    571.60746    571.60746 
    5000    -42734.66    -42734.66   -43040.649   -43040.649    295.94107    295.94107    164232.45    164232.45    602.63977    602.63977 
Loop time of 5630.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1563.911 hours/ns, 0.178 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5629.6     | 5629.6     | 5629.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080729   | 0.080729   | 0.080729   |   0.0 |  0.00
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.40045    | 0.40045    | 0.40045    |   0.0 |  0.01
Other   |            | 0.03177    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  557314 ave 557314 max 557314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557314
Ave neighs/atom = 69.6642
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.267506971807, Press = 40.6723522202976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -42734.66    -42734.66   -43040.649   -43040.649    295.94107    295.94107    164232.45    164232.45    602.63977    602.63977 
    6000   -42733.503   -42733.503   -43033.819   -43033.819    290.45409    290.45409    164372.38    164372.38   -566.16023   -566.16023 
Loop time of 5608.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1557.850 hours/ns, 0.178 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5607.6     | 5607.6     | 5607.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10615    | 0.10615    | 0.10615    |   0.0 |  0.00
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.48761    | 0.48761    | 0.48761    |   0.0 |  0.01
Other   |            | 0.03182    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8146 ave 8146 max 8146 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:  557254 ave 557254 max 557254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557254
Ave neighs/atom = 69.6568
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.764128989259, Press = -4.54164158861636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -42733.503   -42733.503   -43033.819   -43033.819    290.45409    290.45409    164372.38    164372.38   -566.16023   -566.16023 
    7000   -42737.732   -42737.732   -43039.458   -43039.458    291.81775    291.81775    164476.73    164476.73   -762.07912   -762.07912 
Loop time of 5622.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1561.709 hours/ns, 0.178 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5621.7     | 5621.7     | 5621.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076824   | 0.076824   | 0.076824   |   0.0 |  0.00
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.36565    | 0.36565    | 0.36565    |   0.0 |  0.01
Other   |            | 0.03294    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  556674 ave 556674 max 556674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556674
Ave neighs/atom = 69.5842
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.149307604909, Press = 0.593645682751169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -42737.732   -42737.732   -43039.458   -43039.458    291.81775    291.81775    164476.73    164476.73   -762.07912   -762.07912 
    8000   -42731.258   -42731.258   -43036.786   -43036.786    295.49523    295.49523    164356.62    164356.62   -141.80121   -141.80121 
Loop time of 5597.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1554.917 hours/ns, 0.179 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5597.3     | 5597.3     | 5597.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055665   | 0.055665   | 0.055665   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.34072    | 0.34072    | 0.34072    |   0.0 |  0.01
Other   |            | 0.03188    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8059 ave 8059 max 8059 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:  556828 ave 556828 max 556828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556828
Ave neighs/atom = 69.6035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.010521933792, Press = -1.02919607972662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -42731.258   -42731.258   -43036.786   -43036.786    295.49523    295.49523    164356.62    164356.62   -141.80121   -141.80121 
    9000   -42739.483   -42739.483   -43043.696   -43043.696    294.22391    294.22391    164328.98    164328.98    -34.71537    -34.71537 
Loop time of 5231.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1453.329 hours/ns, 0.191 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5231.5     | 5231.5     | 5231.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075307   | 0.075307   | 0.075307   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32905    | 0.32905    | 0.32905    |   0.0 |  0.01
Other   |            | 0.03178    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8084 ave 8084 max 8084 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:  556862 ave 556862 max 556862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556862
Ave neighs/atom = 69.6077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.100341282817, Press = -0.209793559283271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -42739.483   -42739.483   -43043.696   -43043.696    294.22391    294.22391    164328.98    164328.98    -34.71537    -34.71537 
   10000   -42732.548   -42732.548   -43033.186   -43033.186    290.76654    290.76654       164353       164353   -281.37002   -281.37002 
Loop time of 5172.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1436.738 hours/ns, 0.193 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5171.8     | 5171.8     | 5171.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05567    | 0.05567    | 0.05567    |   0.0 |  0.00
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.33669    | 0.33669    | 0.33669    |   0.0 |  0.01
Other   |            | 0.07173    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  557086 ave 557086 max 557086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557086
Ave neighs/atom = 69.6358
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.141658299475, Press = 1.46342522461614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -42732.548   -42732.548   -43033.186   -43033.186    290.76654    290.76654       164353       164353   -281.37002   -281.37002 
   11000   -42742.418   -42742.418    -43041.29    -43041.29     289.0577     289.0577    164421.93    164421.93    -575.0448    -575.0448 
Loop time of 4906.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.018 ns/day, 1362.790 hours/ns, 0.204 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4905.5     | 4905.5     | 4905.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075077   | 0.075077   | 0.075077   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39706    | 0.39706    | 0.39706    |   0.0 |  0.01
Other   |            | 0.03164    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8074 ave 8074 max 8074 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:  556834 ave 556834 max 556834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556834
Ave neighs/atom = 69.6042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.040214023959, Press = 0.927632051009331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -42742.418   -42742.418    -43041.29    -43041.29     289.0577     289.0577    164421.93    164421.93    -575.0448    -575.0448 
   12000   -42731.192   -42731.192   -43038.191   -43038.191    296.91791    296.91791    164333.98    164333.98   -63.556232   -63.556232 
Loop time of 4431.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.019 ns/day, 1231.062 hours/ns, 0.226 timesteps/s
90.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4431.4     | 4431.4     | 4431.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075526   | 0.075526   | 0.075526   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31774    | 0.31774    | 0.31774    |   0.0 |  0.01
Other   |            | 0.03194    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8103 ave 8103 max 8103 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:  556710 ave 556710 max 556710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556710
Ave neighs/atom = 69.5888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.959178208186, Press = 3.17164691159423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -42731.192   -42731.192   -43038.191   -43038.191    296.91791    296.91791    164333.98    164333.98   -63.556232   -63.556232 
   13000   -42737.392   -42737.392    -43033.64    -43033.64    286.52003    286.52003    164261.18    164261.18    62.816594    62.816594 
Loop time of 4409.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1224.836 hours/ns, 0.227 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4409       | 4409       | 4409       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07574    | 0.07574    | 0.07574    |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33835    | 0.33835    | 0.33835    |   0.0 |  0.01
Other   |            | 0.03202    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8128 ave 8128 max 8128 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:  556980 ave 556980 max 556980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556980
Ave neighs/atom = 69.6225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.954949079525, Press = 0.350977919234135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -42737.392   -42737.392    -43033.64    -43033.64    286.52003    286.52003    164261.18    164261.18    62.816594    62.816594 
   14000   -42740.267   -42740.267   -43043.575   -43043.575    293.34877    293.34877    164291.43    164291.43     301.1739     301.1739 
Loop time of 6110.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1697.240 hours/ns, 0.164 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6109.5     | 6109.5     | 6109.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11788    | 0.11788    | 0.11788    |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39404    | 0.39404    | 0.39404    |   0.0 |  0.01
Other   |            | 0.05141    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8085 ave 8085 max 8085 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:  557060 ave 557060 max 557060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557060
Ave neighs/atom = 69.6325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.936381898771, Press = -0.135757079147726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -42740.267   -42740.267   -43043.575   -43043.575    293.34877    293.34877    164291.43    164291.43     301.1739     301.1739 
   15000   -42735.649   -42735.649   -43035.722   -43035.722    290.21946    290.21946    164280.18    164280.18    181.64734    181.64734 
Loop time of 7971.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.011 ns/day, 2214.354 hours/ns, 0.125 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    | 7970.9     | 7970.9     | 7970.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085254   | 0.085254   | 0.085254   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.6757     | 0.6757     | 0.6757     |   0.0 |  0.01
Other   |            | 0.0517     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8111 ave 8111 max 8111 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:  557258 ave 557258 max 557258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557258
Ave neighs/atom = 69.6573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.791642723493, Press = -0.88190725413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -42735.649   -42735.649   -43035.722   -43035.722    290.21946    290.21946    164280.18    164280.18    181.64734    181.64734 
   16000   -42738.108   -42738.108   -43042.308   -43042.308    294.21185    294.21185    164262.92    164262.92    324.37451    324.37451 
Loop time of 7642.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.011 ns/day, 2122.862 hours/ns, 0.131 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7641.7     | 7641.7     | 7641.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055522   | 0.055522   | 0.055522   |   0.0 |  0.00
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.51549    | 0.51549    | 0.51549    |   0.0 |  0.01
Other   |            | 0.06202    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8102 ave 8102 max 8102 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:  557022 ave 557022 max 557022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557022
Ave neighs/atom = 69.6278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.820401891818, Press = -0.220805887384691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -42738.108   -42738.108   -43042.308   -43042.308    294.21185    294.21185    164262.92    164262.92    324.37451    324.37451 
   17000   -42729.936   -42729.936   -43033.133   -43033.133    293.24142    293.24142    164229.24    164229.24    464.35675    464.35675 
Loop time of 6989.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1941.648 hours/ns, 0.143 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6989.4     | 6989.4     | 6989.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086348   | 0.086348   | 0.086348   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45606    | 0.45606    | 0.45606    |   0.0 |  0.01
Other   |            | 0.03168    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 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:  557270 ave 557270 max 557270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557270
Ave neighs/atom = 69.6587
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.784223649429, Press = -0.457110140773149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -42729.936   -42729.936   -43033.133   -43033.133    293.24142    293.24142    164229.24    164229.24    464.35675    464.35675 
   18000   -42737.589   -42737.589   -43040.456   -43040.456    292.92171    292.92171    164279.25    164279.25    261.14193    261.14193 
Loop time of 6108.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1696.759 hours/ns, 0.164 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6107.8     | 6107.8     | 6107.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095189   | 0.095189   | 0.095189   |   0.0 |  0.00
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.41779    | 0.41779    | 0.41779    |   0.0 |  0.01
Other   |            | 0.06226    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8120 ave 8120 max 8120 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:  557294 ave 557294 max 557294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557294
Ave neighs/atom = 69.6617
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.907135985157, Press = -1.31426397435359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -42737.589   -42737.589   -43040.456   -43040.456    292.92171    292.92171    164279.25    164279.25    261.14193    261.14193 
   19000   -42726.705   -42726.705   -43036.281   -43036.281    299.41074    299.41074    164408.46    164408.46   -372.34184   -372.34184 
Loop time of 5059.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1405.390 hours/ns, 0.198 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5058.9     | 5058.9     | 5058.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055562   | 0.055562   | 0.055562   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39674    | 0.39674    | 0.39674    |   0.0 |  0.01
Other   |            | 0.05182    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 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:  557210 ave 557210 max 557210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557210
Ave neighs/atom = 69.6513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.016228578615, Press = -1.36504409487605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -42726.705   -42726.705   -43036.281   -43036.281    299.41074    299.41074    164408.46    164408.46   -372.34184   -372.34184 
   20000   -42738.592   -42738.592   -43041.254   -43041.254    292.72416    292.72416    164344.43    164344.43   -125.21282   -125.21282 
Loop time of 4379.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1216.451 hours/ns, 0.228 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4378.8     | 4378.8     | 4378.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055668   | 0.055668   | 0.055668   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31897    | 0.31897    | 0.31897    |   0.0 |  0.01
Other   |            | 0.03176    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 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:  556744 ave 556744 max 556744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556744
Ave neighs/atom = 69.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
164315.089616574

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0