# 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 3.17069959640503*${_u_distance}
variable latticeconst_converted equal 3.17069959640503*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.17069959640503
Lattice spacing in x,y,z = 3.1707 3.1707 3.1707
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.707 31.707 31.707)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000228882 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31876.108177814    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31876.108177814/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31876.108177814/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31876.108177814/(1*1*${_u_distance})
variable      V0_metal equal 31876.108177814/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31876.108177814*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31876.108177814 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21627.986   -21627.986   -21703.733   -21703.733       293.15       293.15    31876.108    31876.108    2538.1532    2538.1532 
    1000   -21552.363   -21552.363   -21626.311   -21626.311    286.18868    286.18868    31932.418    31932.418    661.55643    661.55643 
Loop time of 564.77 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.153 ns/day, 156.881 hours/ns, 1.771 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.61     | 564.61     | 564.61     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025374   | 0.025374   | 0.025374   |   0.0 |  0.00
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12039    | 0.12039    | 0.12039    |   0.0 |  0.02
Other   |            | 0.01114    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21552.363   -21552.363   -21626.311   -21626.311    286.18868    286.18868    31932.418    31932.418    661.55643    661.55643 
    2000   -21549.263   -21549.263   -21628.233   -21628.233    305.62208    305.62208    31962.537    31962.537   -1675.0498   -1675.0498 
Loop time of 603.378 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.143 ns/day, 167.605 hours/ns, 1.657 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 603.18     | 603.18     | 603.18     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045854   | 0.045854   | 0.045854   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.081326   | 0.081326   | 0.081326   |   0.0 |  0.01
Other   |            | 0.07168    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21549.263   -21549.263   -21628.233   -21628.233    305.62208    305.62208    31962.537    31962.537   -1675.0498   -1675.0498 
    3000   -21553.261   -21553.261    -21627.87    -21627.87    288.74679    288.74679    31976.477    31976.477   -2737.2614   -2737.2614 
Loop time of 578.475 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.688 hours/ns, 1.729 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 578.3      | 578.3      | 578.3      |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045082   | 0.045082   | 0.045082   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.11977    | 0.11977    | 0.11977    |   0.0 |  0.02
Other   |            | 0.011      |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21553.261   -21553.261    -21627.87    -21627.87    288.74679    288.74679    31976.477    31976.477   -2737.2614   -2737.2614 
    4000   -21549.671   -21549.671   -21625.891   -21625.891    294.97727    294.97727    31996.322    31996.322   -4495.6859   -4495.6859 
Loop time of 580.269 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.186 hours/ns, 1.723 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.05     | 580.05     | 580.05     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065485   | 0.065485   | 0.065485   |   0.0 |  0.01
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.13909    | 0.13909    | 0.13909    |   0.0 |  0.02
Other   |            | 0.01097    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21549.671   -21549.671   -21625.891   -21625.891    294.97727    294.97727    31996.322    31996.322   -4495.6859   -4495.6859 
    5000   -21552.756   -21552.756   -21625.426   -21625.426     281.2437     281.2437    31966.446    31966.446   -2053.4986   -2053.4986 
Loop time of 580.827 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.341 hours/ns, 1.722 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.6      | 580.6      | 580.6      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025132   | 0.025132   | 0.025132   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16984    | 0.16984    | 0.16984    |   0.0 |  0.03
Other   |            | 0.03104    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 288.751912991538, Press = 296.2784641016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21552.756   -21552.756   -21625.426   -21625.426     281.2437     281.2437    31966.446    31966.446   -2053.4986   -2053.4986 
    6000   -21551.081   -21551.081    -21622.23    -21622.23    275.35188    275.35188    31954.036    31954.036   -900.51721   -900.51721 
Loop time of 579.475 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.965 hours/ns, 1.726 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.31     | 579.31     | 579.31     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025034   | 0.025034   | 0.025034   |   0.0 |  0.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.02
Other   |            | 0.03106    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.247191985188, Press = -8.61745924010033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21551.081   -21551.081    -21622.23    -21622.23    275.35188    275.35188    31954.036    31954.036   -900.51721   -900.51721 
    7000   -21551.055   -21551.055   -21632.267   -21632.267    314.29861    314.29861    31920.891    31920.891    1932.2854    1932.2854 
Loop time of 580.055 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.126 hours/ns, 1.724 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.88     | 579.88     | 579.88     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024894   | 0.024894   | 0.024894   |   0.0 |  0.00
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14362    | 0.14362    | 0.14362    |   0.0 |  0.02
Other   |            | 0.01093    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.210610866805, Press = 19.4349507504387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21551.055   -21551.055   -21632.267   -21632.267    314.29861    314.29861    31920.891    31920.891    1932.2854    1932.2854 
    8000   -21553.783   -21553.783   -21627.517   -21627.517    285.35608    285.35608    31905.675    31905.675    2947.0607    2947.0607 
Loop time of 579.45 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.958 hours/ns, 1.726 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.21     | 579.21     | 579.21     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02505    | 0.02505    | 0.02505    |   0.0 |  0.00
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.184      | 0.184      | 0.184      |   0.0 |  0.03
Other   |            | 0.03098    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.676894352186, Press = 12.6719010299707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21553.783   -21553.783   -21627.517   -21627.517    285.35608    285.35608    31905.675    31905.675    2947.0607    2947.0607 
    9000   -21552.305   -21552.305   -21628.056   -21628.056    293.16384    293.16384    31928.551    31928.551    1127.9577    1127.9577 
Loop time of 575.186 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.774 hours/ns, 1.739 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 574.87     | 574.87     | 574.87     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065633   | 0.065633   | 0.065633   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2159     | 0.2159     | 0.2159     |   0.0 |  0.04
Other   |            | 0.03099    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 291.887625977559, Press = 1.86132698626572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21552.305   -21552.305   -21628.056   -21628.056    293.16384    293.16384    31928.551    31928.551    1127.9577    1127.9577 
   10000   -21548.853   -21548.853   -21621.715   -21621.715    281.98445    281.98445    31929.698    31929.698    1167.1011    1167.1011 
Loop time of 579.386 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.941 hours/ns, 1.726 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.22     | 579.22     | 579.22     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025023   | 0.025023   | 0.025023   |   0.0 |  0.00
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.13433    | 0.13433    | 0.13433    |   0.0 |  0.02
Other   |            | 0.01097    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.227881662104, Press = 1.24625143234064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21548.853   -21548.853   -21621.715   -21621.715    281.98445    281.98445    31929.698    31929.698    1167.1011    1167.1011 
   11000   -21552.682   -21552.682   -21630.983   -21630.983    303.03047    303.03047    31928.813    31928.813    1170.4513    1170.4513 
Loop time of 579.507 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.974 hours/ns, 1.726 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.3      | 579.3      | 579.3      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024812   | 0.024812   | 0.024812   |   0.0 |  0.00
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.1628     | 0.1628     | 0.1628     |   0.0 |  0.03
Other   |            | 0.02267    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.682203545744, Press = 0.724467666716633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21552.682   -21552.682   -21630.983   -21630.983    303.03047    303.03047    31928.813    31928.813    1170.4513    1170.4513 
   12000   -21550.763   -21550.763   -21633.224   -21633.224    319.13629    319.13629     31926.83     31926.83    1214.5823    1214.5823 
Loop time of 577.802 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.500 hours/ns, 1.731 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 577.61     | 577.61     | 577.61     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06009    | 0.06009    | 0.06009    |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12346    | 0.12346    | 0.12346    |   0.0 |  0.02
Other   |            | 0.01102    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.831316811532, Press = 3.46410739351266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21550.763   -21550.763   -21633.224   -21633.224    319.13629    319.13629     31926.83     31926.83    1214.5823    1214.5823 
   13000   -21554.185   -21554.185   -21628.327   -21628.327    286.93509    286.93509    31947.291    31947.291   -607.02191   -607.02191 
Loop time of 578.145 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.596 hours/ns, 1.730 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 577.89     | 577.89     | 577.89     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045122   | 0.045122   | 0.045122   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17396    | 0.17396    | 0.17396    |   0.0 |  0.03
Other   |            | 0.031      |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.466969314789, Press = 3.8112039082511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21554.185   -21554.185   -21628.327   -21628.327    286.93509    286.93509    31947.291    31947.291   -607.02191   -607.02191 
   14000   -21551.293   -21551.293   -21632.782   -21632.782    315.37169    315.37169    31916.266    31916.266    2155.0416    2155.0416 
Loop time of 580.064 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.129 hours/ns, 1.724 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.86     | 579.86     | 579.86     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045599   | 0.045599   | 0.045599   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14333    | 0.14333    | 0.14333    |   0.0 |  0.02
Other   |            | 0.01093    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.226447265792, Press = 3.75880404316548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21551.293   -21551.293   -21632.782   -21632.782    315.37169    315.37169    31916.266    31916.266    2155.0416    2155.0416 
   15000   -21553.264   -21553.264    -21628.95    -21628.95    292.91296    292.91296    31915.909    31915.909    2101.8671    2101.8671 
Loop time of 581.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.393 hours/ns, 1.721 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.82     | 580.82     | 580.82     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024954   | 0.024954   | 0.024954   |   0.0 |  0.00
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12557    | 0.12557    | 0.12557    |   0.0 |  0.02
Other   |            | 0.041      |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.313251384321, Press = 3.03686330017293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21553.264   -21553.264    -21628.95    -21628.95    292.91296    292.91296    31915.909    31915.909    2101.8671    2101.8671 
   16000   -21549.917   -21549.917   -21617.164   -21617.164    260.25273    260.25273    31902.602    31902.602    3401.5527    3401.5527 
Loop time of 576.104 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.029 hours/ns, 1.736 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 575.94     | 575.94     | 575.94     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045015   | 0.045015   | 0.045015   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10399    | 0.10399    | 0.10399    |   0.0 |  0.02
Other   |            | 0.01101    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.258695541185, Press = -0.496936899103215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21549.917   -21549.917   -21617.164   -21617.164    260.25273    260.25273    31902.602    31902.602    3401.5527    3401.5527 
   17000    -21552.88    -21552.88   -21623.232   -21623.232    272.26798    272.26798    31926.791    31926.791    1295.2787    1295.2787 
Loop time of 572.531 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 159.036 hours/ns, 1.747 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 572.32     | 572.32     | 572.32     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054963   | 0.054963   | 0.054963   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14288    | 0.14288    | 0.14288    |   0.0 |  0.02
Other   |            | 0.01097    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127992 ave 127992 max 127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.40761701357, Press = -1.74033374510602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -21552.88    -21552.88   -21623.232   -21623.232    272.26798    272.26798    31926.791    31926.791    1295.2787    1295.2787 
   18000   -21553.747   -21553.747   -21623.852   -21623.852    271.31081    271.31081    31938.356    31938.356    272.61375    272.61375 
Loop time of 571.665 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.796 hours/ns, 1.749 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 571.45     | 571.45     | 571.45     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065272   | 0.065272   | 0.065272   |   0.0 |  0.01
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.14325    | 0.14325    | 0.14325    |   0.0 |  0.03
Other   |            | 0.01114    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.34944594363, Press = -6.96395460720176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21553.747   -21553.747   -21623.852   -21623.852    271.31081    271.31081    31938.356    31938.356    272.61375    272.61375 
   19000   -21550.545   -21550.545   -21625.309   -21625.309    289.34259    289.34259    31956.147    31956.147   -905.02493   -905.02493 
Loop time of 575.693 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.915 hours/ns, 1.737 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 575.53     | 575.53     | 575.53     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045118   | 0.045118   | 0.045118   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1027     | 0.1027     | 0.1027     |   0.0 |  0.02
Other   |            | 0.01098    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.416008081612, Press = -3.05982065183811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21550.545   -21550.545   -21625.309   -21625.309    289.34259    289.34259    31956.147    31956.147   -905.02493   -905.02493 
   20000   -21550.758   -21550.758   -21628.259   -21628.259    299.93593    299.93593    31952.353    31952.353   -876.20447   -876.20447 
Loop time of 577.257 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.349 hours/ns, 1.732 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 577.07     | 577.07     | 577.07     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024961   | 0.024961   | 0.024961   |   0.0 |  0.00
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.15161    | 0.15161    | 0.15161    |   0.0 |  0.03
Other   |            | 0.01141    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.421905270925, Press = -1.19233575185252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -21550.758   -21550.758   -21628.259   -21628.259    299.93593    299.93593    31952.353    31952.353   -876.20447   -876.20447 
   21000   -21550.656   -21550.656   -21623.025   -21623.025    280.07554    280.07554    31943.139    31943.139    96.466063    96.466063 
Loop time of 574.161 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.489 hours/ns, 1.742 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 573.95     | 573.95     | 573.95     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085126   | 0.085126   | 0.085126   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11294    | 0.11294    | 0.11294    |   0.0 |  0.02
Other   |            | 0.01161    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.640910997283, Press = -1.9366972044029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -21550.656   -21550.656   -21623.025   -21623.025    280.07554    280.07554    31943.139    31943.139    96.466063    96.466063 
   22000   -21551.543   -21551.543   -21627.195   -21627.195    292.77953    292.77953    31956.357    31956.357   -1295.5477   -1295.5477 
Loop time of 543.117 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 150.866 hours/ns, 1.841 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 542.92     | 542.92     | 542.92     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025097   | 0.025097   | 0.025097   |   0.0 |  0.00
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14303    | 0.14303    | 0.14303    |   0.0 |  0.03
Other   |            | 0.03092    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128002 ave 128002 max 128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.740842952217, Press = -1.43828627417872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -21551.543   -21551.543   -21627.195   -21627.195    292.77953    292.77953    31956.357    31956.357   -1295.5477   -1295.5477 
   23000   -21550.538   -21550.538   -21628.351   -21628.351    301.14674    301.14674    31981.733    31981.733   -3144.1791   -3144.1791 
Loop time of 540.519 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 150.144 hours/ns, 1.850 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 540.37     | 540.37     | 540.37     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045075   | 0.045075   | 0.045075   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.093302   | 0.093302   | 0.093302   |   0.0 |  0.02
Other   |            | 0.01098    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.907876129107, Press = -3.07820110712504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -21550.538   -21550.538   -21628.351   -21628.351    301.14674    301.14674    31981.733    31981.733   -3144.1791   -3144.1791 
   24000   -21551.233   -21551.233   -21629.377   -21629.377      302.425      302.425    31990.044    31990.044   -3993.8456   -3993.8456 
Loop time of 544.735 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 151.315 hours/ns, 1.836 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 544.49     | 544.49     | 544.49     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025275   | 0.025275   | 0.025275   |   0.0 |  0.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20355    | 0.20355    | 0.20355    |   0.0 |  0.04
Other   |            | 0.01113    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128002 ave 128002 max 128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.973329465873, Press = 0.394444628462029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -21551.233   -21551.233   -21629.377   -21629.377      302.425      302.425    31990.044    31990.044   -3993.8456   -3993.8456 
   25000   -21556.061   -21556.061   -21626.856   -21626.856    273.98437    273.98437    31957.617    31957.617   -1310.6934   -1310.6934 
Loop time of 536.515 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.032 hours/ns, 1.864 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 536.29     | 536.29     | 536.29     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024847   | 0.024847   | 0.024847   |   0.0 |  0.00
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1923     | 0.1923     | 0.1923     |   0.0 |  0.04
Other   |            | 0.01096    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.989136609008, Press = 0.7261599648373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -21556.061   -21556.061   -21626.856   -21626.856    273.98437    273.98437    31957.617    31957.617   -1310.6934   -1310.6934 
   26000    -21550.31    -21550.31   -21629.896   -21629.896    308.00745    308.00745    31947.154    31947.154   -237.57338   -237.57338 
Loop time of 547.073 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 151.965 hours/ns, 1.828 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    | 546.79     | 546.79     | 546.79     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06548    | 0.06548    | 0.06548    |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20325    | 0.20325    | 0.20325    |   0.0 |  0.04
Other   |            | 0.01086    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.931662232472, Press = 1.41328927271546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -21550.31    -21550.31   -21629.896   -21629.896    308.00745    308.00745    31947.154    31947.154   -237.57338   -237.57338 
   27000   -21553.456   -21553.456   -21626.476   -21626.476    282.59204    282.59204    31926.614    31926.614    1275.6836    1275.6836 
Loop time of 542.93 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 150.814 hours/ns, 1.842 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 542.77     | 542.77     | 542.77     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025079   | 0.025079   | 0.025079   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.12472    | 0.12472    | 0.12472    |   0.0 |  0.02
Other   |            | 0.01121    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925636531736, Press = 2.94186855507387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -21553.456   -21553.456   -21626.476   -21626.476    282.59204    282.59204    31926.614    31926.614    1275.6836    1275.6836 
   28000   -21550.906   -21550.906   -21630.161   -21630.161    306.72539    306.72539    31888.201    31888.201    4561.7912    4561.7912 
Loop time of 537.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.231 hours/ns, 1.861 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 537.01     | 537.01     | 537.01     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02511    | 0.02511    | 0.02511    |   0.0 |  0.00
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18311    | 0.18311    | 0.18311    |   0.0 |  0.03
Other   |            | 0.01092    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.97184436704, Press = 3.90033750195704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -21550.906   -21550.906   -21630.161   -21630.161    306.72539    306.72539    31888.201    31888.201    4561.7912    4561.7912 
   29000   -21549.875   -21549.875   -21625.759   -21625.759    293.68035    293.68035    31910.668    31910.668    2803.8082    2803.8082 
Loop time of 536.711 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.086 hours/ns, 1.863 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 536.49     | 536.49     | 536.49     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045123   | 0.045123   | 0.045123   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16279    | 0.16279    | 0.16279    |   0.0 |  0.03
Other   |            | 0.01094    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.077402538759, Press = 1.46569609118925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -21549.875   -21549.875   -21625.759   -21625.759    293.68035    293.68035    31910.668    31910.668    2803.8082    2803.8082 
   30000   -21550.633   -21550.633   -21628.923   -21628.923    302.98919    302.98919    31928.267    31928.267    1142.5113    1142.5113 
Loop time of 541.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 150.427 hours/ns, 1.847 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 541.34     | 541.34     | 541.34     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065175   | 0.065175   | 0.065175   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10339    | 0.10339    | 0.10339    |   0.0 |  0.02
Other   |            | 0.03107    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.037814557171, Press = 0.426495753347046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -21550.633   -21550.633   -21628.923   -21628.923    302.98919    302.98919    31928.267    31928.267    1142.5113    1142.5113 
   31000    -21553.17    -21553.17   -21625.226   -21625.226    278.86357    278.86357     31929.88     31929.88    1086.3272    1086.3272 
Loop time of 508.207 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.170 ns/day, 141.169 hours/ns, 1.968 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 507.99     | 507.99     | 507.99     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025048   | 0.025048   | 0.025048   |   0.0 |  0.00
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18487    | 0.18487    | 0.18487    |   0.0 |  0.04
Other   |            | 0.01081    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31942.5112255475

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0