# 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 3.520000994205475*${_u_distance}
variable latticeconst_converted equal 3.520000994205475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000099420547
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000475883 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2449558208    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2449558208*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2449558208 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17628.837   -17628.837   -17801.046   -17801.046       333.15       333.15    43614.245    43614.245    4217.3559    4217.3559 
    1000     -17439.3     -17439.3   -17613.815   -17613.815    337.61062    337.61062    44403.399    44403.399    -1116.718    -1116.718 
Loop time of 30.6398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.820 ns/day, 8.511 hours/ns, 32.637 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.026     | 30.026     | 30.026     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092238   | 0.092238   | 0.092238   |   0.0 |  0.30
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.47013    | 0.47013    | 0.47013    |   0.0 |  1.53
Other   |            | 0.05139    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -17439.3     -17439.3   -17613.815   -17613.815    337.61062    337.61062    44403.399    44403.399    -1116.718    -1116.718 
    2000   -17455.407   -17455.407   -17627.781   -17627.781    333.47055    333.47055     44328.47     44328.47   -138.63889   -138.63889 
Loop time of 32.7948 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.635 ns/day, 9.110 hours/ns, 30.493 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.124     | 32.124     | 32.124     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11245    | 0.11245    | 0.11245    |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.53712    | 0.53712    | 0.53712    |   0.0 |  1.64
Other   |            | 0.02125    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  676966 ave 676966 max 676966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676966
Ave neighs/atom = 169.242
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17455.407   -17455.407   -17627.781   -17627.781    333.47055    333.47055     44328.47     44328.47   -138.63889   -138.63889 
    3000   -17447.608   -17447.608    -17623.48    -17623.48    340.23714    340.23714    44324.093    44324.093    751.54626    751.54626 
Loop time of 31.9761 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.882 hours/ns, 31.273 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.515     | 31.515     | 31.515     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062319   | 0.062319   | 0.062319   |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33709    | 0.33709    | 0.33709    |   0.0 |  1.05
Other   |            | 0.0614     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680258 ave 680258 max 680258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680258
Ave neighs/atom = 170.065
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17447.608   -17447.608    -17623.48    -17623.48    340.23714    340.23714    44324.093    44324.093    751.54626    751.54626 
    4000   -17451.506   -17451.506   -17623.957   -17623.957    333.61917    333.61917    44376.771    44376.771   -1547.1248   -1547.1248 
Loop time of 31.3201 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.700 hours/ns, 31.928 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.868     | 30.868     | 30.868     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15251    | 0.15251    | 0.15251    |   0.0 |  0.49
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.25757    | 0.25757    | 0.25757    |   0.0 |  0.82
Other   |            | 0.04177    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680184 ave 680184 max 680184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680184
Ave neighs/atom = 170.046
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17451.506   -17451.506   -17623.957   -17623.957    333.61917    333.61917    44376.771    44376.771   -1547.1248   -1547.1248 
    5000   -17450.657   -17450.657   -17624.283   -17624.283    335.89008    335.89008    44325.787    44325.787    480.72723    480.72723 
Loop time of 31.8589 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.297     | 31.297     | 31.297     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072467   | 0.072467   | 0.072467   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.428      | 0.428      | 0.428      |   0.0 |  1.34
Other   |            | 0.06148    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  678232 ave 678232 max 678232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678232
Ave neighs/atom = 169.558
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 = 334.736112698964, Press = 973.097355766569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17450.657   -17450.657   -17624.283   -17624.283    335.89008    335.89008    44325.787    44325.787    480.72723    480.72723 
    6000   -17450.015   -17450.015   -17622.151   -17622.151    333.00744    333.00744     44330.63     44330.63    555.70959    555.70959 
Loop time of 31.5376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.740 ns/day, 8.760 hours/ns, 31.708 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.04      | 31.04      | 31.04      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10272    | 0.10272    | 0.10272    |   0.0 |  0.33
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.37292    | 0.37292    | 0.37292    |   0.0 |  1.18
Other   |            | 0.02143    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679844 ave 679844 max 679844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679844
Ave neighs/atom = 169.961
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.68571475362, Press = -9.5807952774322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17450.015   -17450.015   -17622.151   -17622.151    333.00744    333.00744     44330.63     44330.63    555.70959    555.70959 
    7000   -17452.831   -17452.831   -17621.232   -17621.232    325.78407    325.78407    44386.005    44386.005   -1608.4707   -1608.4707 
Loop time of 31.3411 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.757 ns/day, 8.706 hours/ns, 31.907 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.787     | 30.787     | 30.787     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15347    | 0.15347    | 0.15347    |   0.0 |  0.49
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.33906    | 0.33906    | 0.33906    |   0.0 |  1.08
Other   |            | 0.06131    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679580 ave 679580 max 679580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679580
Ave neighs/atom = 169.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.257128801083, Press = 21.2404928133768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17452.831   -17452.831   -17621.232   -17621.232    325.78407    325.78407    44386.005    44386.005   -1608.4707   -1608.4707 
    8000   -17448.226   -17448.226   -17624.138   -17624.138    340.31359    340.31359    44302.875    44302.875    1464.8207    1464.8207 
Loop time of 34.6668 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.630 hours/ns, 28.846 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.001     | 34.001     | 34.001     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.113      | 0.113      | 0.113      |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49153    | 0.49153    | 0.49153    |   0.0 |  1.42
Other   |            | 0.06162    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  677984 ave 677984 max 677984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677984
Ave neighs/atom = 169.496
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.170730953313, Press = 24.8731925225071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17448.226   -17448.226   -17624.138   -17624.138    340.31359    340.31359    44302.875    44302.875    1464.8207    1464.8207 
    9000   -17447.517   -17447.517    -17621.61    -17621.61    336.79561    336.79561    44353.403    44353.403     -214.334     -214.334 
Loop time of 36.5579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.363 ns/day, 10.155 hours/ns, 27.354 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.94      | 35.94      | 35.94      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42308    | 0.42308    | 0.42308    |   0.0 |  1.16
Other   |            | 0.04116    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680758 ave 680758 max 680758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680758
Ave neighs/atom = 170.19
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.230724013686, Press = -1.64425963869735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17447.517   -17447.517    -17621.61    -17621.61    336.79561    336.79561    44353.403    44353.403     -214.334     -214.334 
   10000   -17452.869   -17452.869   -17622.943   -17622.943    329.01969    329.01969    44356.172    44356.172   -631.38495   -631.38495 
Loop time of 36.2677 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.382 ns/day, 10.074 hours/ns, 27.573 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.619     | 35.619     | 35.619     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17359    | 0.17359    | 0.17359    |   0.0 |  0.48
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.41353    | 0.41353    | 0.41353    |   0.0 |  1.14
Other   |            | 0.06169    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  678948 ave 678948 max 678948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678948
Ave neighs/atom = 169.737
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.576650095047, Press = 16.9285436005995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17452.869   -17452.869   -17622.943   -17622.943    329.01969    329.01969    44356.172    44356.172   -631.38495   -631.38495 
   11000   -17449.121   -17449.121   -17625.997   -17625.997    342.17873    342.17873    44311.306    44311.306    869.50968    869.50968 
Loop time of 37.9097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.279 ns/day, 10.530 hours/ns, 26.379 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.31      | 37.31      | 37.31      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13326    | 0.13326    | 0.13326    |   0.0 |  0.35
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.4044     | 0.4044     | 0.4044     |   0.0 |  1.07
Other   |            | 0.06182    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679094 ave 679094 max 679094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679094
Ave neighs/atom = 169.774
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.72997554942, Press = 3.93801985983405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17449.121   -17449.121   -17625.997   -17625.997    342.17873    342.17873    44311.306    44311.306    869.50968    869.50968 
   12000   -17452.723   -17452.723   -17624.394   -17624.394    332.10937    332.10937    44362.264    44362.264    -1018.302    -1018.302 
Loop time of 37.2179 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.338 hours/ns, 26.869 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.498     | 36.498     | 36.498     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20401    | 0.20401    | 0.20401    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41381    | 0.41381    | 0.41381    |   0.0 |  1.11
Other   |            | 0.1017     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680342 ave 680342 max 680342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680342
Ave neighs/atom = 170.085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.921871003539, Press = 5.35349718890432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17452.723   -17452.723   -17624.394   -17624.394    332.10937    332.10937    44362.264    44362.264    -1018.302    -1018.302 
   13000   -17449.759   -17449.759   -17621.482   -17621.482    332.20892    332.20892     44326.75     44326.75    807.22367    807.22367 
Loop time of 39.1125 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.209 ns/day, 10.865 hours/ns, 25.567 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.219     | 38.219     | 38.219     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26701    | 0.26701    | 0.26701    |   0.0 |  0.68
Output  | 0.020087   | 0.020087   | 0.020087   |   0.0 |  0.05
Modify  | 0.52466    | 0.52466    | 0.52466    |   0.0 |  1.34
Other   |            | 0.08169    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679504 ave 679504 max 679504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679504
Ave neighs/atom = 169.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.786086911638, Press = 10.6068788821223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17449.759   -17449.759   -17621.482   -17621.482    332.20892    332.20892     44326.75     44326.75    807.22367    807.22367 
   14000   -17456.064   -17456.064   -17626.318   -17626.318    329.36812    329.36812    44281.771    44281.771    1862.9934    1862.9934 
Loop time of 37.0455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.332 ns/day, 10.290 hours/ns, 26.994 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.43      | 36.43      | 36.43      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41871    | 0.41871    | 0.41871    |   0.0 |  1.13
Other   |            | 0.04301    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679784 ave 679784 max 679784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679784
Ave neighs/atom = 169.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.414955105206, Press = 0.0922017148362546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17456.064   -17456.064   -17626.318   -17626.318    329.36812    329.36812    44281.771    44281.771    1862.9934    1862.9934 
   15000   -17446.643   -17446.643   -17621.836   -17621.836    338.92409    338.92409    44425.927    44425.927   -3111.9053   -3111.9053 
Loop time of 36.6019 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.361 ns/day, 10.167 hours/ns, 27.321 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.825     | 35.825     | 35.825     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15403    | 0.15403    | 0.15403    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52102    | 0.52102    | 0.52102    |   0.0 |  1.42
Other   |            | 0.1017     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681074 ave 681074 max 681074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681074
Ave neighs/atom = 170.268
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.336453071309, Press = 3.94345868581001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17446.643   -17446.643   -17621.836   -17621.836    338.92409    338.92409    44425.927    44425.927   -3111.9053   -3111.9053 
   16000    -17452.38    -17452.38   -17623.886   -17623.886    331.78968    331.78968     44300.77     44300.77    1490.9965    1490.9965 
Loop time of 35.7549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.416 ns/day, 9.932 hours/ns, 27.968 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.178     | 35.178     | 35.178     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11289    | 0.11289    | 0.11289    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42186    | 0.42186    | 0.42186    |   0.0 |  1.18
Other   |            | 0.0416     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  677804 ave 677804 max 677804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677804
Ave neighs/atom = 169.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.441172029613, Press = 8.06550077608605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17452.38    -17452.38   -17623.886   -17623.886    331.78968    331.78968     44300.77     44300.77    1490.9965    1490.9965 
   17000   -17448.734   -17448.734   -17622.685   -17622.685    336.52021    336.52021    44347.247    44347.247   -112.42894   -112.42894 
Loop time of 35.1629 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.457 ns/day, 9.767 hours/ns, 28.439 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.624     | 34.624     | 34.624     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11341    | 0.11341    | 0.11341    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38342    | 0.38342    | 0.38342    |   0.0 |  1.09
Other   |            | 0.04162    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680508 ave 680508 max 680508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680508
Ave neighs/atom = 170.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.494139945668, Press = 1.32535254153085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17448.734   -17448.734   -17622.685   -17622.685    336.52021    336.52021    44347.247    44347.247   -112.42894   -112.42894 
   18000   -17446.131   -17446.131   -17617.968   -17617.968    332.43031    332.43031    44381.977    44381.977   -902.00422   -902.00422 
Loop time of 35.2859 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.449 ns/day, 9.802 hours/ns, 28.340 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.683     | 34.683     | 34.683     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095191   | 0.095191   | 0.095191   |   0.0 |  0.27
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.4463     | 0.4463     | 0.4463     |   0.0 |  1.26
Other   |            | 0.06154    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679806 ave 679806 max 679806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679806
Ave neighs/atom = 169.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.407586889278, Press = 2.56733982117546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17446.131   -17446.131   -17617.968   -17617.968    332.43031    332.43031    44381.977    44381.977   -902.00422   -902.00422 
   19000    -17453.48    -17453.48   -17623.686   -17623.686     329.2749     329.2749    44299.335    44299.335    1552.6946    1552.6946 
Loop time of 32.906 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.141 hours/ns, 30.390 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.448     | 32.448     | 32.448     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052464   | 0.052464   | 0.052464   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3637     | 0.3637     | 0.3637     |   0.0 |  1.11
Other   |            | 0.04133    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  678602 ave 678602 max 678602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678602
Ave neighs/atom = 169.65
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.44057574929, Press = 7.08855898674104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17453.48    -17453.48   -17623.686   -17623.686     329.2749     329.2749    44299.335    44299.335    1552.6946    1552.6946 
   20000   -17455.278   -17455.278   -17624.886   -17624.886     328.1198     328.1198    44311.048    44311.048    838.70528    838.70528 
Loop time of 33.0864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.611 ns/day, 9.191 hours/ns, 30.224 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.458     | 32.458     | 32.458     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093139   | 0.093139   | 0.093139   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45403    | 0.45403    | 0.45403    |   0.0 |  1.37
Other   |            | 0.08147    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680640 ave 680640 max 680640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680640
Ave neighs/atom = 170.16
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.438203653378, Press = -2.97628261585474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17455.278   -17455.278   -17624.886   -17624.886     328.1198     328.1198    44311.048    44311.048    838.70528    838.70528 
   21000   -17448.978   -17448.978    -17623.49    -17623.49     337.6053     337.6053    44364.866    44364.866   -924.80332   -924.80332 
Loop time of 33.6157 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.570 ns/day, 9.338 hours/ns, 29.748 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.128     | 33.128     | 33.128     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072967   | 0.072967   | 0.072967   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3934     | 0.3934     | 0.3934     |   0.0 |  1.17
Other   |            | 0.02144    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680376 ave 680376 max 680376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680376
Ave neighs/atom = 170.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.315547772621, Press = 3.77528885749159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17448.978   -17448.978    -17623.49    -17623.49     337.6053     337.6053    44364.866    44364.866   -924.80332   -924.80332 
   22000   -17455.321   -17455.321   -17628.352   -17628.352    334.74092    334.74092    44322.091    44322.091     34.59762     34.59762 
Loop time of 33.0558 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.614 ns/day, 9.182 hours/ns, 30.252 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.638     | 32.638     | 32.638     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093421   | 0.093421   | 0.093421   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30336    | 0.30336    | 0.30336    |   0.0 |  0.92
Other   |            | 0.02144    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679390 ave 679390 max 679390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679390
Ave neighs/atom = 169.847
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.222639763217, Press = 2.98938932213601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17455.321   -17455.321   -17628.352   -17628.352    334.74092    334.74092    44322.091    44322.091     34.59762     34.59762 
   23000   -17450.822   -17450.822   -17620.514   -17620.514    328.28118    328.28118    44337.339    44337.339    451.79198    451.79198 
Loop time of 34.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.590 hours/ns, 28.965 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.734     | 33.734     | 33.734     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13289    | 0.13289    | 0.13289    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57549    | 0.57549    | 0.57549    |   0.0 |  1.67
Other   |            | 0.08128    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680472 ave 680472 max 680472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680472
Ave neighs/atom = 170.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.225782853792, Press = 2.62586571408826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17450.822   -17450.822   -17620.514   -17620.514    328.28118    328.28118    44337.339    44337.339    451.79198    451.79198 
   24000   -17450.878   -17450.878   -17622.297   -17622.297    331.62034    331.62034    44325.679    44325.679    720.02477    720.02477 
Loop time of 34.5499 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.501 ns/day, 9.597 hours/ns, 28.944 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.111     | 34.111     | 34.111     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09342    | 0.09342    | 0.09342    |   0.0 |  0.27
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30422    | 0.30422    | 0.30422    |   0.0 |  0.88
Other   |            | 0.04168    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  678772 ave 678772 max 678772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678772
Ave neighs/atom = 169.693
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.172572580603, Press = 2.69313575092154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17450.878   -17450.878   -17622.297   -17622.297    331.62034    331.62034    44325.679    44325.679    720.02477    720.02477 
   25000   -17456.826   -17456.826   -17624.839   -17624.839    325.03265    325.03265     44330.72     44330.72    127.44401    127.44401 
Loop time of 32.2157 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.682 ns/day, 8.949 hours/ns, 31.041 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.698     | 31.698     | 31.698     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11292    | 0.11292    | 0.11292    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34344    | 0.34344    | 0.34344    |   0.0 |  1.07
Other   |            | 0.06169    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679582 ave 679582 max 679582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679582
Ave neighs/atom = 169.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.164608628024, Press = 0.870228420382324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17456.826   -17456.826   -17624.839   -17624.839    325.03265    325.03265     44330.72     44330.72    127.44401    127.44401 
   26000   -17449.434   -17449.434   -17622.149   -17622.149    334.12994    334.12994    44346.372    44346.372    -49.72934    -49.72934 
Loop time of 35.9778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.994 hours/ns, 27.795 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.39      | 35.39      | 35.39      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37275    | 0.37275    | 0.37275    |   0.0 |  1.04
Other   |            | 0.08153    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680044 ave 680044 max 680044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680044
Ave neighs/atom = 170.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.064384498532, Press = 3.33415266770346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17449.434   -17449.434   -17622.149   -17622.149    334.12994    334.12994    44346.372    44346.372    -49.72934    -49.72934 
   27000   -17449.495   -17449.495   -17622.156   -17622.156    334.02297    334.02297    44317.108    44317.108    1095.7641    1095.7641 
Loop time of 37.0098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.335 ns/day, 10.280 hours/ns, 27.020 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.305     | 36.305     | 36.305     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20335    | 0.20335    | 0.20335    |   0.0 |  0.55
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.42022    | 0.42022    | 0.42022    |   0.0 |  1.14
Other   |            | 0.08147    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679128 ave 679128 max 679128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679128
Ave neighs/atom = 169.782
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158977475213, Press = 0.443096993256049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17449.495   -17449.495   -17622.156   -17622.156    334.02297    334.02297    44317.108    44317.108    1095.7641    1095.7641 
   28000   -17453.352   -17453.352   -17623.128   -17623.128     328.4434     328.4434    44389.382    44389.382   -1984.4241   -1984.4241 
Loop time of 36.3719 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.375 ns/day, 10.103 hours/ns, 27.494 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.714     | 35.714     | 35.714     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13304    | 0.13304    | 0.13304    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49325    | 0.49325    | 0.49325    |   0.0 |  1.36
Other   |            | 0.03155    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679952 ave 679952 max 679952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679952
Ave neighs/atom = 169.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.149288184727, Press = 0.869598301871972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17453.352   -17453.352   -17623.128   -17623.128     328.4434     328.4434    44389.382    44389.382   -1984.4241   -1984.4241 
   29000   -17448.591   -17448.591   -17625.695   -17625.695    342.62075    342.62075    44318.302    44318.302    689.10121    689.10121 
Loop time of 36.2078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.386 ns/day, 10.058 hours/ns, 27.618 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.609     | 35.609     | 35.609     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092906   | 0.092906   | 0.092906   |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46432    | 0.46432    | 0.46432    |   0.0 |  1.28
Other   |            | 0.04152    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  678186 ave 678186 max 678186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678186
Ave neighs/atom = 169.547
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.102918047612, Press = 3.99094245390405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17448.591   -17448.591   -17625.695   -17625.695    342.62075    342.62075    44318.302    44318.302    689.10121    689.10121 
   30000   -17456.035   -17456.035   -17625.603   -17625.603    328.04069    328.04069    44313.716    44313.716    695.60293    695.60293 
Loop time of 34.3611 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.514 ns/day, 9.545 hours/ns, 29.103 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.777     | 33.777     | 33.777     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13107    | 0.13107    | 0.13107    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41153    | 0.41153    | 0.41153    |   0.0 |  1.20
Other   |            | 0.04145    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679938 ave 679938 max 679938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679938
Ave neighs/atom = 169.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44341.6767124517

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0