# 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 5.433560132980347*${_u_distance}
variable latticeconst_converted equal 5.433560132980347*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43356013298035
Lattice spacing in x,y,z = 5.43356 5.43356 5.43356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000787973 secs

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

# specify which KIM Model to use
pair_style tersoff/mod/c
pair_coeff * * ./SM_184524061456_000-files/b'Si.tersoff.modc' Si
Reading potential file ./SM_184524061456_000-files/b'Si.tersoff.modc' with DATE: 2016-11-09
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 160418.124008228    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160418.124008228*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160418.124008228 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 5.20569
  ghost atom cutoff = 5.20569
  binsize = 2.60285, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/mod/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    160418.12    160418.12    2155.8517    2155.8517 
    1000   -36347.431   -36347.431   -36687.993   -36687.993    329.37866    329.37866    161386.36    161386.36    636.73922    636.73922 
Loop time of 85.3035 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.013 ns/day, 23.695 hours/ns, 11.723 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.638     | 84.638     | 84.638     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065916   | 0.065916   | 0.065916   |   0.0 |  0.08
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.56325    | 0.56325    | 0.56325    |   0.0 |  0.66
Other   |            | 0.0359     |            |       |  0.04

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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36347.431   -36347.431   -36687.993   -36687.993    329.37866    329.37866    161386.36    161386.36    636.73922    636.73922 
    2000   -36383.132   -36383.132   -36700.619   -36700.619    307.06215    307.06215    161394.36    161394.36    309.17669    309.17669 
Loop time of 91.1592 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.322 hours/ns, 10.970 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.466     | 90.466     | 90.466     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06392    | 0.06392    | 0.06392    |   0.0 |  0.07
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.55188    | 0.55188    | 0.55188    |   0.0 |  0.61
Other   |            | 0.07782    |            |       |  0.09

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:  224096 ave 224096 max 224096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224096
Ave neighs/atom = 28.012
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36383.132   -36383.132   -36700.619   -36700.619    307.06215    307.06215    161394.36    161394.36    309.17669    309.17669 
    3000    -36360.96    -36360.96    -36688.25    -36688.25    316.54301    316.54301    161466.44    161466.44   -59.061446   -59.061446 
Loop time of 87.5045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.307 hours/ns, 11.428 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    | 86.787     | 86.787     | 86.787     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11611    | 0.11611    | 0.11611    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48489    | 0.48489    | 0.48489    |   0.0 |  0.55
Other   |            | 0.1165     |            |       |  0.13

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:  224086 ave 224086 max 224086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224086
Ave neighs/atom = 28.0108
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36360.96    -36360.96    -36688.25    -36688.25    316.54301    316.54301    161466.44    161466.44   -59.061446   -59.061446 
    4000   -36378.101   -36378.101   -36695.917   -36695.917    307.37957    307.37957     161524.7     161524.7   -550.23185   -550.23185 
Loop time of 93.4193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.925 ns/day, 25.950 hours/ns, 10.704 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.641     | 92.641     | 92.641     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065115   | 0.065115   | 0.065115   |   0.0 |  0.07
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.61652    | 0.61652    | 0.61652    |   0.0 |  0.66
Other   |            | 0.09642    |            |       |  0.10

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:  224124 ave 224124 max 224124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224124
Ave neighs/atom = 28.0155
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36378.101   -36378.101   -36695.917   -36695.917    307.37957    307.37957     161524.7     161524.7   -550.23185   -550.23185 
    5000   -36363.932   -36363.932   -36692.946   -36692.946    318.21086    318.21086    161582.25    161582.25   -580.15282   -580.15282 
Loop time of 92.1181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.938 ns/day, 25.588 hours/ns, 10.856 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.263     | 91.263     | 91.263     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10484    | 0.10484    | 0.10484    |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.67376    | 0.67376    | 0.67376    |   0.0 |  0.73
Other   |            | 0.07655    |            |       |  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:  224108 ave 224108 max 224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 28.0135
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 = 316.333622461738, Press = -93.4758958820103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36363.932   -36363.932   -36692.946   -36692.946    318.21086    318.21086    161582.25    161582.25   -580.15282   -580.15282 
    6000   -36375.071   -36375.071   -36700.893   -36700.893    315.12274    315.12274    161546.96    161546.96   -607.36598   -607.36598 
Loop time of 94.5772 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.914 ns/day, 26.271 hours/ns, 10.573 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    | 93.735     | 93.735     | 93.735     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18498    | 0.18498    | 0.18498    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62145    | 0.62145    | 0.62145    |   0.0 |  0.66
Other   |            | 0.03615    |            |       |  0.04

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:  224068 ave 224068 max 224068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224068
Ave neighs/atom = 28.0085
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 = 313.134351864998, Press = 3.11612613111772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36375.071   -36375.071   -36700.893   -36700.893    315.12274    315.12274    161546.96    161546.96   -607.36598   -607.36598 
    7000   -36367.101   -36367.101   -36692.794   -36692.794    314.99842    314.99842    161490.76    161490.76   -117.49454   -117.49454 
Loop time of 92.8187 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.931 ns/day, 25.783 hours/ns, 10.774 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.048     | 92.048     | 92.048     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085001   | 0.085001   | 0.085001   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.60861    | 0.60861    | 0.60861    |   0.0 |  0.66
Other   |            | 0.07684    |            |       |  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:  224100 ave 224100 max 224100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224100
Ave neighs/atom = 28.0125
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 = 313.304015566755, Press = 4.23988791320738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36367.101   -36367.101   -36692.794   -36692.794    314.99842    314.99842    161490.76    161490.76   -117.49454   -117.49454 
    8000   -36372.232   -36372.232   -36698.294   -36698.294    315.35535    315.35535    161441.92    161441.92    59.149411    59.149411 
Loop time of 93.0072 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.929 ns/day, 25.835 hours/ns, 10.752 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.237     | 92.237     | 92.237     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064825   | 0.064825   | 0.064825   |   0.0 |  0.07
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.6288     | 0.6288     | 0.6288     |   0.0 |  0.68
Other   |            | 0.07673    |            |       |  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:  224106 ave 224106 max 224106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224106
Ave neighs/atom = 28.0132
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 = 313.12007676489, Press = 6.12369902791813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36372.232   -36372.232   -36698.294   -36698.294    315.35535    315.35535    161441.92    161441.92    59.149411    59.149411 
    9000   -36370.007   -36370.007   -36697.847   -36697.847    317.07533    317.07533    161366.37    161366.37    581.94137    581.94137 
Loop time of 93.1651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.927 ns/day, 25.879 hours/ns, 10.734 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.511     | 92.511     | 92.511     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065084   | 0.065084   | 0.065084   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.51289    | 0.51289    | 0.51289    |   0.0 |  0.55
Other   |            | 0.07594    |            |       |  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:  224120 ave 224120 max 224120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224120
Ave neighs/atom = 28.015
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 = 313.24014293476, Press = 5.51404006264922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36370.007   -36370.007   -36697.847   -36697.847    317.07533    317.07533    161366.37    161366.37    581.94137    581.94137 
   10000    -36370.15    -36370.15   -36693.132   -36693.132    312.37583    312.37583    161319.92    161319.92    789.64132    789.64132 
Loop time of 95.7268 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.903 ns/day, 26.591 hours/ns, 10.446 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.922     | 94.922     | 94.922     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10554    | 0.10554    | 0.10554    |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62304    | 0.62304    | 0.62304    |   0.0 |  0.65
Other   |            | 0.07616    |            |       |  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:  224114 ave 224114 max 224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 28.0143
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 = 313.141239419966, Press = 1.99637478802221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36370.15    -36370.15   -36693.132   -36693.132    312.37583    312.37583    161319.92    161319.92    789.64132    789.64132 
   11000     -36374.6     -36374.6   -36694.479   -36694.479    309.37518    309.37518    161391.03    161391.03    290.69611    290.69611 
Loop time of 100.396 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.861 ns/day, 27.888 hours/ns, 9.961 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    | 99.708     | 99.708     | 99.708     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054632   | 0.054632   | 0.054632   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59847    | 0.59847    | 0.59847    |   0.0 |  0.60
Other   |            | 0.03504    |            |       |  0.03

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:  224114 ave 224114 max 224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 28.0143
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 = 313.212324360168, Press = -0.85802251443724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -36374.6     -36374.6   -36694.479   -36694.479    309.37518    309.37518    161391.03    161391.03    290.69611    290.69611 
   12000   -36372.092   -36372.092   -36695.659   -36695.659    312.94175    312.94175    161458.62    161458.62    16.808045    16.808045 
Loop time of 100.313 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.861 ns/day, 27.865 hours/ns, 9.969 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    | 99.65      | 99.65      | 99.65      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064279   | 0.064279   | 0.064279   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52327    | 0.52327    | 0.52327    |   0.0 |  0.52
Other   |            | 0.07547    |            |       |  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:  224098 ave 224098 max 224098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224098
Ave neighs/atom = 28.0123
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 = 313.253076234964, Press = -0.826729338737534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36372.092   -36372.092   -36695.659   -36695.659    312.94175    312.94175    161458.62    161458.62    16.808045    16.808045 
   13000   -36365.951   -36365.951   -36693.568   -36693.568    316.85918    316.85918    161472.44    161472.44   -23.942436   -23.942436 
Loop time of 100.458 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.860 ns/day, 27.905 hours/ns, 9.954 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    | 99.818     | 99.818     | 99.818     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064175   | 0.064175   | 0.064175   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48048    | 0.48048    | 0.48048    |   0.0 |  0.48
Other   |            | 0.09563    |            |       |  0.10

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:  224114 ave 224114 max 224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 28.0143
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 = 313.34714397539, Press = -0.20271952349929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36365.951   -36365.951   -36693.568   -36693.568    316.85918    316.85918    161472.44    161472.44   -23.942436   -23.942436 
   14000   -36374.161   -36374.161   -36694.567   -36694.567    309.88521    309.88521    161429.48    161429.48    155.04317    155.04317 
Loop time of 100.486 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.860 ns/day, 27.913 hours/ns, 9.952 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    | 99.657     | 99.657     | 99.657     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10495    | 0.10495    | 0.10495    |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.68906    | 0.68906    | 0.68906    |   0.0 |  0.69
Other   |            | 0.03547    |            |       |  0.04

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:  224106 ave 224106 max 224106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224106
Ave neighs/atom = 28.0132
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 = 313.26172178112, Press = 0.235927006728706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36374.161   -36374.161   -36694.567   -36694.567    309.88521    309.88521    161429.48    161429.48    155.04317    155.04317 
   15000    -36379.48    -36379.48   -36697.378   -36697.378    307.45952    307.45952    161386.33    161386.33    358.89599    358.89599 
Loop time of 100.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.858 ns/day, 27.960 hours/ns, 9.935 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    | 99.838     | 99.838     | 99.838     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083765   | 0.083765   | 0.083765   |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.63969    | 0.63969    | 0.63969    |   0.0 |  0.64
Other   |            | 0.09591    |            |       |  0.10

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:  224124 ave 224124 max 224124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224124
Ave neighs/atom = 28.0155
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 = 313.224020484455, Press = -0.311989716856918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36379.48    -36379.48   -36697.378   -36697.378    307.45952    307.45952    161386.33    161386.33    358.89599    358.89599 
   16000   -36367.709   -36367.709   -36693.548   -36693.548    315.13933    315.13933    161404.83    161404.83    350.53853    350.53853 
Loop time of 99.3828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.642     | 98.642     | 98.642     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10515    | 0.10515    | 0.10515    |   0.0 |  0.11
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.5801     | 0.5801     | 0.5801     |   0.0 |  0.58
Other   |            | 0.05572    |            |       |  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:  224110 ave 224110 max 224110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224110
Ave neighs/atom = 28.0138
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 = 313.107746905215, Press = -2.00790277329075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36367.709   -36367.709   -36693.548   -36693.548    315.13933    315.13933    161404.83    161404.83    350.53853    350.53853 
   17000   -36374.712   -36374.712   -36693.986   -36693.986    308.79011    308.79011    161496.16    161496.16   -272.23862   -272.23862 
Loop time of 93.0083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.929 ns/day, 25.836 hours/ns, 10.752 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.289     | 92.289     | 92.289     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084257   | 0.084257   | 0.084257   |   0.0 |  0.09
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.55939    | 0.55939    | 0.55939    |   0.0 |  0.60
Other   |            | 0.07578    |            |       |  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:  224116 ave 224116 max 224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 28.0145
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 = 313.176586921663, Press = -2.24533513117102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36374.712   -36374.712   -36693.986   -36693.986    308.79011    308.79011    161496.16    161496.16   -272.23862   -272.23862 
   18000   -36369.476   -36369.476   -36691.506   -36691.506    311.45605    311.45605    161561.34    161561.34   -547.42003   -547.42003 
Loop time of 91.1769 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.327 hours/ns, 10.968 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.556     | 90.556     | 90.556     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044875   | 0.044875   | 0.044875   |   0.0 |  0.05
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.50019    | 0.50019    | 0.50019    |   0.0 |  0.55
Other   |            | 0.07554    |            |       |  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:  224108 ave 224108 max 224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 28.0135
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 = 313.23174761607, Press = -1.04716621134009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36369.476   -36369.476   -36691.506   -36691.506    311.45605    311.45605    161561.34    161561.34   -547.42003   -547.42003 
   19000   -36371.572   -36371.572    -36698.48    -36698.48    316.17381    316.17381    161539.67    161539.67   -540.73811   -540.73811 
Loop time of 90.4404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.122 hours/ns, 11.057 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.819     | 89.819     | 89.819     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064868   | 0.064868   | 0.064868   |   0.0 |  0.07
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.52001    | 0.52001    | 0.52001    |   0.0 |  0.57
Other   |            | 0.03617    |            |       |  0.04

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:  224100 ave 224100 max 224100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224100
Ave neighs/atom = 28.0125
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 = 313.218995353407, Press = -0.432973409676672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36371.572   -36371.572    -36698.48    -36698.48    316.17381    316.17381    161539.67    161539.67   -540.73811   -540.73811 
   20000   -36377.365   -36377.365   -36699.565   -36699.565    311.62031    311.62031    161546.23    161546.23     -576.669     -576.669 
Loop time of 81.2175 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.064 ns/day, 22.560 hours/ns, 12.313 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.573     | 80.573     | 80.573     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065973   | 0.065973   | 0.065973   |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50186    | 0.50186    | 0.50186    |   0.0 |  0.62
Other   |            | 0.07687    |            |       |  0.09

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:  224076 ave 224076 max 224076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224076
Ave neighs/atom = 28.0095
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 = 313.207399902077, Press = 0.203201790752177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36377.365   -36377.365   -36699.565   -36699.565    311.62031    311.62031    161546.23    161546.23     -576.669     -576.669 
   21000   -36374.095   -36374.095   -36692.653   -36692.653    308.09735    308.09735    161508.51    161508.51   -275.51873   -275.51873 
Loop time of 80.321 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.576     | 79.576     | 79.576     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12575    | 0.12575    | 0.12575    |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58263    | 0.58263    | 0.58263    |   0.0 |  0.73
Other   |            | 0.03657    |            |       |  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:  224080 ave 224080 max 224080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224080
Ave neighs/atom = 28.01
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 = 313.241108578233, Press = 1.06579478429619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36374.095   -36374.095   -36692.653   -36692.653    308.09735    308.09735    161508.51    161508.51   -275.51873   -275.51873 
   22000   -36366.355   -36366.355   -36697.038   -36697.038    319.82414    319.82414    161467.51    161467.51    26.144875    26.144875 
Loop time of 82.0904 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.052 ns/day, 22.803 hours/ns, 12.182 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.491     | 81.491     | 81.491     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066447   | 0.066447   | 0.066447   |   0.0 |  0.08
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.47585    | 0.47585    | 0.47585    |   0.0 |  0.58
Other   |            | 0.05683    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4997 ave 4997 max 4997 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:  224116 ave 224116 max 224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 28.0145
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 = 313.288554843245, Press = 1.38983307406408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36366.355   -36366.355   -36697.038   -36697.038    319.82414    319.82414    161467.51    161467.51    26.144875    26.144875 
   23000   -36375.089   -36375.089   -36699.579   -36699.579    313.83527    313.83527     161382.7     161382.7    493.05534    493.05534 
Loop time of 77.6339 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.113 ns/day, 21.565 hours/ns, 12.881 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.072     | 77.072     | 77.072     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066951   | 0.066951   | 0.066951   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.45758    | 0.45758    | 0.45758    |   0.0 |  0.59
Other   |            | 0.03753    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4996 ave 4996 max 4996 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:  224108 ave 224108 max 224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 28.0135
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 = 313.341132596636, Press = 1.00239039963996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36375.089   -36375.089   -36699.579   -36699.579    313.83527    313.83527     161382.7     161382.7    493.05534    493.05534 
   24000   -36371.697   -36371.697   -36693.098   -36693.098    310.84654    310.84654    161366.01    161366.01     632.9775     632.9775 
Loop time of 72.3064 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.195 ns/day, 20.085 hours/ns, 13.830 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.664     | 71.664     | 71.664     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10708    | 0.10708    | 0.10708    |   0.0 |  0.15
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.49798    | 0.49798    | 0.49798    |   0.0 |  0.69
Other   |            | 0.03741    |            |       |  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:  224094 ave 224094 max 224094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224094
Ave neighs/atom = 28.0117
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 = 313.329742211465, Press = 0.474575994317956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36371.697   -36371.697   -36693.098   -36693.098    310.84654    310.84654    161366.01    161366.01     632.9775     632.9775 
   25000   -36372.579   -36372.579   -36697.136   -36697.136    313.89969    313.89969       161373       161373    493.16073    493.16073 
Loop time of 72.6832 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.189 ns/day, 20.190 hours/ns, 13.758 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.064     | 72.064     | 72.064     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10757    | 0.10757    | 0.10757    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47347    | 0.47347    | 0.47347    |   0.0 |  0.65
Other   |            | 0.03811    |            |       |  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:  224092 ave 224092 max 224092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224092
Ave neighs/atom = 28.0115
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 = 313.339815414452, Press = -0.241168564956993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36372.579   -36372.579   -36697.136   -36697.136    313.89969    313.89969       161373       161373    493.16073    493.16073 
   26000   -36375.416   -36375.416   -36700.925   -36700.925    314.82003    314.82003    161430.77    161430.77    130.07703    130.07703 
Loop time of 67.552 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.279 ns/day, 18.764 hours/ns, 14.803 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.879     | 66.879     | 66.879     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087728   | 0.087728   | 0.087728   |   0.0 |  0.13
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.00
Modify  | 0.527      | 0.527      | 0.527      |   0.0 |  0.78
Other   |            | 0.05824    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4996 ave 4996 max 4996 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:  224108 ave 224108 max 224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 28.0135
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 = 313.381225908393, Press = -0.367123685552063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36375.416   -36375.416   -36700.925   -36700.925    314.82003    314.82003    161430.77    161430.77    130.07703    130.07703 
   27000    -36373.39    -36373.39   -36700.179   -36700.179    316.05871    316.05871    161472.66    161472.66   -195.40205   -195.40205 
Loop time of 69.9938 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.234 ns/day, 19.443 hours/ns, 14.287 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.416     | 69.416     | 69.416     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047928   | 0.047928   | 0.047928   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.47209    | 0.47209    | 0.47209    |   0.0 |  0.67
Other   |            | 0.05822    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4996 ave 4996 max 4996 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:  224084 ave 224084 max 224084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224084
Ave neighs/atom = 28.0105
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 = 313.348679114728, Press = -0.723391426849608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -36373.39    -36373.39   -36700.179   -36700.179    316.05871    316.05871    161472.66    161472.66   -195.40205   -195.40205 
   28000   -36370.978   -36370.978   -36697.908   -36697.908     316.1941     316.1941    161590.78    161590.78   -767.93654   -767.93654 
Loop time of 74.517 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.159 ns/day, 20.699 hours/ns, 13.420 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.802     | 73.802     | 73.802     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04734    | 0.04734    | 0.04734    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56869    | 0.56869    | 0.56869    |   0.0 |  0.76
Other   |            | 0.09857    |            |       |  0.13

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:  224096 ave 224096 max 224096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224096
Ave neighs/atom = 28.012
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 = 313.346005874592, Press = -1.19127848181391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36370.978   -36370.978   -36697.908   -36697.908     316.1941     316.1941    161590.78    161590.78   -767.93654   -767.93654 
   29000   -36382.837   -36382.837   -36703.706   -36703.706    310.33229    310.33229    161601.63    161601.63   -1068.0076   -1068.0076 
Loop time of 70.1457 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.232 ns/day, 19.485 hours/ns, 14.256 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.513     | 69.513     | 69.513     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046983   | 0.046983   | 0.046983   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.50706    | 0.50706    | 0.50706    |   0.0 |  0.72
Other   |            | 0.07849    |            |       |  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:  224098 ave 224098 max 224098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224098
Ave neighs/atom = 28.0123
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 = 313.287311917591, Press = -0.425665713015102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36382.837   -36382.837   -36703.706   -36703.706    310.33229    310.33229    161601.63    161601.63   -1068.0076   -1068.0076 
   30000   -36369.266   -36369.266   -36693.217   -36693.217    313.31338    313.31338    161531.46    161531.46   -414.80883   -414.80883 
Loop time of 68.5521 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.260 ns/day, 19.042 hours/ns, 14.587 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.024     | 68.024     | 68.024     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067565   | 0.067565   | 0.067565   |   0.0 |  0.10
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.40164    | 0.40164    | 0.40164    |   0.0 |  0.59
Other   |            | 0.05867    |            |       |  0.09

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:  224070 ave 224070 max 224070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224070
Ave neighs/atom = 28.0087
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
161459.989360824

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0