# 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 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000823975 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 SW_StillingerWeber_1985_Si__MO_405512056662_005
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 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -34429.455   -34429.455     -34691.2     -34691.2       253.15       253.15    160187.03    160187.03    1745.3002    1745.3002 
    1000   -34145.968   -34145.968    -34417.36    -34417.36    262.47989    262.47989    160730.74    160730.74   -244.10078   -244.10078 
Loop time of 84.3062 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.418 hours/ns, 11.862 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.287     | 83.287     | 83.287     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19357    | 0.19357    | 0.19357    |   0.0 |  0.23
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.72918    | 0.72918    | 0.72918    |   0.0 |  0.86
Other   |            | 0.0964     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -34145.968   -34145.968    -34417.36    -34417.36    262.47989    262.47989    160730.74    160730.74   -244.10078   -244.10078 
    2000   -34173.065   -34173.065   -34425.314   -34425.314     243.9658     243.9658    160670.66    160670.66   -62.995726   -62.995726 
Loop time of 93.9135 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.920 ns/day, 26.087 hours/ns, 10.648 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.895     | 92.895     | 92.895     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15265    | 0.15265    | 0.15265    |   0.0 |  0.16
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.74999    | 0.74999    | 0.74999    |   0.0 |  0.80
Other   |            | 0.1159     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274078 ave 274078 max 274078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274078
Ave neighs/atom = 34.2597
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -34173.065   -34173.065   -34425.314   -34425.314     243.9658     243.9658    160670.66    160670.66   -62.995726   -62.995726 
    3000   -34162.899   -34162.899       -34430       -34430    258.32982    258.32982    160603.76    160603.76    372.00745    372.00745 
Loop time of 94.7322 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.912 ns/day, 26.314 hours/ns, 10.556 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    | 93.862     | 93.862     | 93.862     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.16
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.62998    | 0.62998    | 0.62998    |   0.0 |  0.67
Other   |            | 0.08634    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273818 ave 273818 max 273818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273818
Ave neighs/atom = 34.2272
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -34162.899   -34162.899       -34430       -34430    258.32982    258.32982    160603.76    160603.76    372.00745    372.00745 
    4000   -34164.776   -34164.776   -34426.156   -34426.156    252.79668    252.79668    160732.06    160732.06   -449.25904   -449.25904 
Loop time of 88.1468 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.485 hours/ns, 11.345 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    | 87.387     | 87.387     | 87.387     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17381    | 0.17381    | 0.17381    |   0.0 |  0.20
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.5094     | 0.5094     | 0.5094     |   0.0 |  0.58
Other   |            | 0.07637    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273860 ave 273860 max 273860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273860
Ave neighs/atom = 34.2325
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -34164.776   -34164.776   -34426.156   -34426.156    252.79668    252.79668    160732.06    160732.06   -449.25904   -449.25904 
    5000   -34166.691   -34166.691   -34422.041   -34422.041    246.96582    246.96582    160653.27    160653.27    23.114184    23.114184 
Loop time of 87.5476 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.319 hours/ns, 11.422 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.726     | 86.726     | 86.726     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13332    | 0.13332    | 0.13332    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62168    | 0.62168    | 0.62168    |   0.0 |  0.71
Other   |            | 0.06647    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273964 ave 273964 max 273964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273964
Ave neighs/atom = 34.2455
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 = 253.058085881011, Press = 168.303063576434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -34166.691   -34166.691   -34422.041   -34422.041    246.96582    246.96582    160653.27    160653.27    23.114184    23.114184 
    6000   -34161.301   -34161.301   -34424.889   -34424.889     254.9323     254.9323    160528.92    160528.92    932.84266    932.84266 
Loop time of 89.8684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.961 ns/day, 24.963 hours/ns, 11.127 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    | 88.878     | 88.878     | 88.878     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23016    | 0.23016    | 0.23016    |   0.0 |  0.26
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.70395    | 0.70395    | 0.70395    |   0.0 |  0.78
Other   |            | 0.05632    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274172 ave 274172 max 274172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274172
Ave neighs/atom = 34.2715
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 = 252.829031244602, Press = -1.8221021570452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -34161.301   -34161.301   -34424.889   -34424.889     254.9323     254.9323    160528.92    160528.92    932.84266    932.84266 
    7000   -34170.002   -34170.002   -34426.852   -34426.852    248.41531    248.41531    160862.56    160862.56    -1277.987    -1277.987 
Loop time of 87.7277 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.369 hours/ns, 11.399 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.603     | 86.603     | 86.603     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27365    | 0.27365    | 0.27365    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.72598    | 0.72598    | 0.72598    |   0.0 |  0.83
Other   |            | 0.1253     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273870 ave 273870 max 273870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273870
Ave neighs/atom = 34.2338
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 = 253.05538029275, Press = -4.05226009531581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -34170.002   -34170.002   -34426.852   -34426.852    248.41531    248.41531    160862.56    160862.56    -1277.987    -1277.987 
    8000   -34163.572   -34163.572   -34423.497   -34423.497    251.39027    251.39027    160619.57    160619.57    249.52759    249.52759 
Loop time of 89.6709 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.909 hours/ns, 11.152 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.887     | 88.887     | 88.887     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13344    | 0.13344    | 0.13344    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56429    | 0.56429    | 0.56429    |   0.0 |  0.63
Other   |            | 0.0864     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273860 ave 273860 max 273860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273860
Ave neighs/atom = 34.2325
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 = 253.093654191912, Press = 7.51204673744396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -34163.572   -34163.572   -34423.497   -34423.497    251.39027    251.39027    160619.57    160619.57    249.52759    249.52759 
    9000   -34167.454   -34167.454   -34429.893   -34429.893    253.82096    253.82096    160634.99    160634.99    256.38421    256.38421 
Loop time of 89.3602 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.967 ns/day, 24.822 hours/ns, 11.191 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.422     | 88.422     | 88.422     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19393    | 0.19393    | 0.19393    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.65779    | 0.65779    | 0.65779    |   0.0 |  0.74
Other   |            | 0.08645    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274222 ave 274222 max 274222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274222
Ave neighs/atom = 34.2777
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 = 253.07599095634, Press = -1.44409070897596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -34167.454   -34167.454   -34429.893   -34429.893    253.82096    253.82096    160634.99    160634.99    256.38421    256.38421 
   10000   -34164.068   -34164.068   -34422.161   -34422.161    249.61735    249.61735    160709.63    160709.63   -339.04604   -339.04604 
Loop time of 78.723 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.098 ns/day, 21.867 hours/ns, 12.703 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    | 77.808     | 77.808     | 77.808     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11889    | 0.11889    | 0.11889    |   0.0 |  0.15
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.70005    | 0.70005    | 0.70005    |   0.0 |  0.89
Other   |            | 0.09604    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273794 ave 273794 max 273794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273794
Ave neighs/atom = 34.2242
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 = 253.117188310566, Press = 0.821101448643441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -34164.068   -34164.068   -34422.161   -34422.161    249.61735    249.61735    160709.63    160709.63   -339.04604   -339.04604 
   11000   -34162.554   -34162.554   -34426.238   -34426.238    255.02548    255.02548    160651.61    160651.61     66.19997     66.19997 
Loop time of 76.1892 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.164 hours/ns, 13.125 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.438     | 75.438     | 75.438     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093695   | 0.093695   | 0.093695   |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6201     | 0.6201     | 0.6201     |   0.0 |  0.81
Other   |            | 0.03701    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274068 ave 274068 max 274068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274068
Ave neighs/atom = 34.2585
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 = 253.017119197823, Press = 3.62584400487109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -34162.554   -34162.554   -34426.238   -34426.238    255.02548    255.02548    160651.61    160651.61     66.19997     66.19997 
   12000    -34165.76    -34165.76   -34424.869   -34424.869    250.60057    250.60057    160543.72    160543.72    744.29306    744.29306 
Loop time of 67.4888 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.280 ns/day, 18.747 hours/ns, 14.817 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.964     | 66.964     | 66.964     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074846   | 0.074846   | 0.074846   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39233    | 0.39233    | 0.39233    |   0.0 |  0.58
Other   |            | 0.05794    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274156 ave 274156 max 274156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274156
Ave neighs/atom = 34.2695
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 = 253.182428802833, Press = -2.62033929163429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -34165.76    -34165.76   -34424.869   -34424.869    250.60057    250.60057    160543.72    160543.72    744.29306    744.29306 
   13000   -34169.003   -34169.003    -34428.87    -34428.87    251.33382    251.33382    160761.95    160761.95   -622.97478   -622.97478 
Loop time of 72.2809 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.195 ns/day, 20.078 hours/ns, 13.835 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.389     | 71.389     | 71.389     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15574    | 0.15574    | 0.15574    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.67847    | 0.67847    | 0.67847    |   0.0 |  0.94
Other   |            | 0.05772    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274050 ave 274050 max 274050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274050
Ave neighs/atom = 34.2563
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 = 253.15820362008, Press = 1.02770634929512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -34169.003   -34169.003    -34428.87    -34428.87    251.33382    251.33382    160761.95    160761.95   -622.97478   -622.97478 
   14000   -34162.743   -34162.743   -34430.595   -34430.595    259.05715    259.05715    160637.59    160637.59    250.01266    250.01266 
Loop time of 69.7101 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.239 ns/day, 19.364 hours/ns, 14.345 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.939     | 68.939     | 68.939     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14037    | 0.14037    | 0.14037    |   0.0 |  0.20
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.59241    | 0.59241    | 0.59241    |   0.0 |  0.85
Other   |            | 0.03803    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273908 ave 273908 max 273908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273908
Ave neighs/atom = 34.2385
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 = 253.097368592171, Press = 1.05239518221634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -34162.743   -34162.743   -34430.595   -34430.595    259.05715    259.05715    160637.59    160637.59    250.01266    250.01266 
   15000   -34160.878   -34160.878   -34423.738   -34423.738    254.22859    254.22859    160662.08    160662.08    42.920148    42.920148 
Loop time of 64.3296 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.343 ns/day, 17.869 hours/ns, 15.545 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.755     | 63.755     | 63.755     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055521   | 0.055521   | 0.055521   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.46135    | 0.46135    | 0.46135    |   0.0 |  0.72
Other   |            | 0.0579     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273804 ave 273804 max 273804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273804
Ave neighs/atom = 34.2255
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 = 253.110554250547, Press = -0.633163786041883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -34160.878   -34160.878   -34423.738   -34423.738    254.22859    254.22859    160662.08    160662.08    42.920148    42.920148 
   16000   -34167.922   -34167.922   -34432.116   -34432.116    255.51807    255.51807    160769.53    160769.53    -667.0485    -667.0485 
Loop time of 67.8948 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.273 ns/day, 18.860 hours/ns, 14.729 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.278     | 67.278     | 67.278     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096153   | 0.096153   | 0.096153   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.46212    | 0.46212    | 0.46212    |   0.0 |  0.68
Other   |            | 0.05863    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273922 ave 273922 max 273922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273922
Ave neighs/atom = 34.2403
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 = 253.206329520193, Press = 0.634028658002476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -34167.922   -34167.922   -34432.116   -34432.116    255.51807    255.51807    160769.53    160769.53    -667.0485    -667.0485 
   17000   -34163.614   -34163.614   -34427.685   -34427.685    255.40043    255.40043    160581.79    160581.79    481.29543    481.29543 
Loop time of 62.0507 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.392 ns/day, 17.236 hours/ns, 16.116 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.399     | 61.399     | 61.399     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11626    | 0.11626    | 0.11626    |   0.0 |  0.19
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.46377    | 0.46377    | 0.46377    |   0.0 |  0.75
Other   |            | 0.07151    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273806 ave 273806 max 273806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273806
Ave neighs/atom = 34.2257
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 = 253.202335547341, Press = 0.681388208030554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -34163.614   -34163.614   -34427.685   -34427.685    255.40043    255.40043    160581.79    160581.79    481.29543    481.29543 
   18000   -34165.935   -34165.935   -34438.255   -34438.255    263.37775    263.37775    160808.78    160808.78   -877.54687   -877.54687 
Loop time of 68.4394 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.262 ns/day, 19.011 hours/ns, 14.611 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.781     | 67.781     | 67.781     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056932   | 0.056932   | 0.056932   |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56419    | 0.56419    | 0.56419    |   0.0 |  0.82
Other   |            | 0.03773    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274054 ave 274054 max 274054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274054
Ave neighs/atom = 34.2567
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 = 253.245427580189, Press = -1.33046860242739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -34165.935   -34165.935   -34438.255   -34438.255    263.37775    263.37775    160808.78    160808.78   -877.54687   -877.54687 
   19000   -34161.342   -34161.342   -34421.339   -34421.339    251.45945    251.45945    160655.77    160655.77     110.4064     110.4064 
Loop time of 63.5314 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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    | 62.762     | 62.762     | 62.762     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12655    | 0.12655    | 0.12655    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57498    | 0.57498    | 0.57498    |   0.0 |  0.91
Other   |            | 0.06781    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273622 ave 273622 max 273622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273622
Ave neighs/atom = 34.2028
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 = 253.276397820173, Press = 3.03753034608617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -34161.342   -34161.342   -34421.339   -34421.339    251.45945    251.45945    160655.77    160655.77     110.4064     110.4064 
   20000   -34169.177   -34169.177   -34430.145   -34430.145    252.39839    252.39839    160596.27    160596.27    451.34786    451.34786 
Loop time of 69.2845 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.247 ns/day, 19.246 hours/ns, 14.433 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.595     | 68.595     | 68.595     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090333   | 0.090333   | 0.090333   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54106    | 0.54106    | 0.54106    |   0.0 |  0.78
Other   |            | 0.05802    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273970 ave 273970 max 273970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273970
Ave neighs/atom = 34.2463
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
160666.298993708

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0