# 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 3.164849452674389*${_u_distance}
variable latticeconst_converted equal 3.164849452674389*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16484945267439
Lattice spacing in x,y,z = 3.16485 3.16485 3.16485
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000228167 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31699.9931408946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*1*${_u_distance})
variable      V0_metal equal 31699.9931408946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31699.9931408946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31699.9931408946 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 = 9.8925
  ghost atom cutoff = 9.8925
  binsize = 4.94625, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.8925
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17444.241   -17444.241   -17519.988   -17519.988       293.15       293.15    31699.993    31699.993    2552.2819    2552.2819 
    1000   -17367.891   -17367.891   -17441.758   -17441.758    285.87357    285.87357    31831.875    31831.875   -1779.1005   -1779.1005 
Loop time of 30.0501 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.875 ns/day, 8.347 hours/ns, 33.278 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.696     | 29.696     | 29.696     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14274    | 0.14274    | 0.14274    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19762    | 0.19762    | 0.19762    |   0.0 |  0.66
Other   |            | 0.01368    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516000 ave 516000 max 516000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516000
Ave neighs/atom = 258
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17367.891   -17367.891   -17441.758   -17441.758    285.87357    285.87357    31831.875    31831.875   -1779.1005   -1779.1005 
    2000   -17366.264   -17366.264   -17438.577   -17438.577    279.85842    279.85842    31773.485    31773.485    3758.3466    3758.3466 
Loop time of 34.4683 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.507 ns/day, 9.575 hours/ns, 29.012 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.142     | 34.142     | 34.142     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082593   | 0.082593   | 0.082593   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.20992    | 0.20992    | 0.20992    |   0.0 |  0.61
Other   |            | 0.03353    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516874 ave 516874 max 516874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516874
Ave neighs/atom = 258.437
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17366.264   -17366.264   -17438.577   -17438.577    279.85842    279.85842    31773.485    31773.485    3758.3466    3758.3466 
    3000   -17370.178   -17370.178   -17448.091   -17448.091    301.53048    301.53048    31814.429    31814.429   -1087.4104   -1087.4104 
Loop time of 35.4797 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.435 ns/day, 9.855 hours/ns, 28.185 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.15      | 35.15      | 35.15      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10991    | 0.10991    | 0.10991    |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18673    | 0.18673    | 0.18673    |   0.0 |  0.53
Other   |            | 0.03349    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517208 ave 517208 max 517208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517208
Ave neighs/atom = 258.604
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17370.178   -17370.178   -17448.091   -17448.091    301.53048    301.53048    31814.429    31814.429   -1087.4104   -1087.4104 
    4000   -17366.066   -17366.066   -17444.319   -17444.319    302.84768    302.84768    31842.484    31842.484   -3253.9348   -3253.9348 
Loop time of 35.4158 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.440 ns/day, 9.838 hours/ns, 28.236 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    | 35.085     | 35.085     | 35.085     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092311   | 0.092311   | 0.092311   |   0.0 |  0.26
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.18521    | 0.18521    | 0.18521    |   0.0 |  0.52
Other   |            | 0.05357    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516916 ave 516916 max 516916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516916
Ave neighs/atom = 258.458
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17366.066   -17366.066   -17444.319   -17444.319    302.84768    302.84768    31842.484    31842.484   -3253.9348   -3253.9348 
    5000   -17368.417   -17368.417   -17440.451   -17440.451    278.77989    278.77989    31797.829    31797.829    1365.8675    1365.8675 
Loop time of 35.3374 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.445 ns/day, 9.816 hours/ns, 28.299 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    | 34.834     | 34.834     | 34.834     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14279    | 0.14279    | 0.14279    |   0.0 |  0.40
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28697    | 0.28697    | 0.28697    |   0.0 |  0.81
Other   |            | 0.07339    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516940 ave 516940 max 516940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516940
Ave neighs/atom = 258.47
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 = 291.244326776873, Press = 64.1423768069811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17368.417   -17368.417   -17440.451   -17440.451    278.77989    278.77989    31797.829    31797.829    1365.8675    1365.8675 
    6000   -17366.166   -17366.166   -17439.664   -17439.664    284.44595    284.44595    31788.412    31788.412    2306.4846    2306.4846 
Loop time of 34.5837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.498 ns/day, 9.607 hours/ns, 28.915 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.117     | 34.117     | 34.117     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16244    | 0.16244    | 0.16244    |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24916    | 0.24916    | 0.24916    |   0.0 |  0.72
Other   |            | 0.05503    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516900 ave 516900 max 516900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516900
Ave neighs/atom = 258.45
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 = 292.829932159206, Press = 30.9424171172926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17366.166   -17366.166   -17439.664   -17439.664    284.44595    284.44595    31788.412    31788.412    2306.4846    2306.4846 
    7000   -17370.553   -17370.553   -17445.352   -17445.352    289.47707    289.47707    31825.836    31825.836   -1558.5244   -1558.5244 
Loop time of 35.0244 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 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    | 34.638     | 34.638     | 34.638     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25037    | 0.25037    | 0.25037    |   0.0 |  0.71
Other   |            | 0.01334    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517048 ave 517048 max 517048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517048
Ave neighs/atom = 258.524
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 = 291.779952250372, Press = -23.0511297825993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17370.553   -17370.553   -17445.352   -17445.352    289.47707    289.47707    31825.836    31825.836   -1558.5244   -1558.5244 
    8000   -17365.462   -17365.462   -17443.063   -17443.063    300.32084    300.32084    31790.379    31790.379    2097.0876    2097.0876 
Loop time of 33.4529 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.583 ns/day, 9.292 hours/ns, 29.893 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.01      | 33.01      | 33.01      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097393   | 0.097393   | 0.097393   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33163    | 0.33163    | 0.33163    |   0.0 |  0.99
Other   |            | 0.01355    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516802 ave 516802 max 516802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516802
Ave neighs/atom = 258.401
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 = 291.904685520284, Press = 0.241327405440233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17365.462   -17365.462   -17443.063   -17443.063    300.32084    300.32084    31790.379    31790.379    2097.0876    2097.0876 
    9000   -17370.382   -17370.382   -17443.657   -17443.657    283.58477    283.58477    31843.016    31843.016   -3366.2034   -3366.2034 
Loop time of 31.472 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.745 ns/day, 8.742 hours/ns, 31.774 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.105     | 31.105     | 31.105     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14306    | 0.14306    | 0.14306    |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19031    | 0.19031    | 0.19031    |   0.0 |  0.60
Other   |            | 0.0335     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517066 ave 517066 max 517066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517066
Ave neighs/atom = 258.533
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 = 292.355327987204, Press = -5.09422333350316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17370.382   -17370.382   -17443.657   -17443.657    283.58477    283.58477    31843.016    31843.016   -3366.2034   -3366.2034 
   10000    -17367.81    -17367.81   -17446.051   -17446.051    302.79954    302.79954    31754.986    31754.986    5016.4657    5016.4657 
Loop time of 29.8642 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.893 ns/day, 8.296 hours/ns, 33.485 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.487     | 29.487     | 29.487     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17259    | 0.17259    | 0.17259    |   0.0 |  0.58
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.17148    | 0.17148    | 0.17148    |   0.0 |  0.57
Other   |            | 0.03348    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516906 ave 516906 max 516906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516906
Ave neighs/atom = 258.453
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 = 292.546822031359, Press = -5.73853488789805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17367.81    -17367.81   -17446.051   -17446.051    302.79954    302.79954    31754.986    31754.986    5016.4657    5016.4657 
   11000   -17366.584   -17366.584   -17440.039   -17440.039    284.27899    284.27899    31838.108    31838.108   -2419.1373   -2419.1373 
Loop time of 29.4011 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.939 ns/day, 8.167 hours/ns, 34.012 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.074     | 29.074     | 29.074     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10208    | 0.10208    | 0.10208    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17109    | 0.17109    | 0.17109    |   0.0 |  0.58
Other   |            | 0.05374    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517322 ave 517322 max 517322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517322
Ave neighs/atom = 258.661
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 = 292.428046563808, Press = 7.56719807981057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17366.584   -17366.584   -17440.039   -17440.039    284.27899    284.27899    31838.108    31838.108   -2419.1373   -2419.1373 
   12000   -17366.051   -17366.051   -17444.412   -17444.412    303.26497    303.26497    31805.828    31805.828    469.64276    469.64276 
Loop time of 28.4254 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.040 ns/day, 7.896 hours/ns, 35.180 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.099     | 28.099     | 28.099     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10217    | 0.10217    | 0.10217    |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21111    | 0.21111    | 0.21111    |   0.0 |  0.74
Other   |            | 0.0135     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516906 ave 516906 max 516906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516906
Ave neighs/atom = 258.453
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 = 292.554377155754, Press = -3.59518678690887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17366.051   -17366.051   -17444.412   -17444.412    303.26497    303.26497    31805.828    31805.828    469.64276    469.64276 
   13000   -17366.923   -17366.923   -17444.547   -17444.547    300.41207    300.41207     31851.11     31851.11   -4175.2383   -4175.2383 
Loop time of 27.5975 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.131 ns/day, 7.666 hours/ns, 36.235 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.261     | 27.261     | 27.261     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11229    | 0.11229    | 0.11229    |   0.0 |  0.41
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21044    | 0.21044    | 0.21044    |   0.0 |  0.76
Other   |            | 0.01331    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516956 ave 516956 max 516956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516956
Ave neighs/atom = 258.478
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 = 292.682116049184, Press = -6.85676165153144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17366.923   -17366.923   -17444.547   -17444.547    300.41207    300.41207     31851.11     31851.11   -4175.2383   -4175.2383 
   14000   -17369.639   -17369.639   -17445.728   -17445.728    294.46993    294.46993    31792.625    31792.625    1534.4257    1534.4257 
Loop time of 26.7985 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.224 ns/day, 7.444 hours/ns, 37.315 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.452     | 26.452     | 26.452     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062104   | 0.062104   | 0.062104   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25075    | 0.25075    | 0.25075    |   0.0 |  0.94
Other   |            | 0.03335    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516762 ave 516762 max 516762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516762
Ave neighs/atom = 258.381
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 = 292.592000362399, Press = 5.10574816721749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17369.639   -17369.639   -17445.728   -17445.728    294.46993    294.46993    31792.625    31792.625    1534.4257    1534.4257 
   15000   -17367.904   -17367.904   -17442.087   -17442.087    287.09758    287.09758    31829.247    31829.247   -1809.0393   -1809.0393 
Loop time of 27.1932 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.177 ns/day, 7.554 hours/ns, 36.774 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.886     | 26.886     | 26.886     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062381   | 0.062381   | 0.062381   |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19155    | 0.19155    | 0.19155    |   0.0 |  0.70
Other   |            | 0.0535     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516868 ave 516868 max 516868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516868
Ave neighs/atom = 258.434
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 = 292.756899061441, Press = -4.8617649587346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17367.904   -17367.904   -17442.087   -17442.087    287.09758    287.09758    31829.247    31829.247   -1809.0393   -1809.0393 
   16000   -17367.881   -17367.881   -17441.306   -17441.306    284.16284    284.16284    31820.962    31820.962   -986.07916   -986.07916 
Loop time of 27.328 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.162 ns/day, 7.591 hours/ns, 36.592 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.041     | 27.041     | 27.041     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10224    | 0.10224    | 0.10224    |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17148    | 0.17148    | 0.17148    |   0.0 |  0.63
Other   |            | 0.01341    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516928 ave 516928 max 516928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516928
Ave neighs/atom = 258.464
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 = 292.925609414939, Press = 2.35969391385338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17367.881   -17367.881   -17441.306   -17441.306    284.16284    284.16284    31820.962    31820.962   -986.07916   -986.07916 
   17000   -17364.247   -17364.247   -17441.158   -17441.158    297.65421    297.65421    31790.119    31790.119    1997.2179    1997.2179 
Loop time of 26.3729 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.276 ns/day, 7.326 hours/ns, 37.918 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.186     | 26.186     | 26.186     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041957   | 0.041957   | 0.041957   |   0.0 |  0.16
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.50
Other   |            | 0.01388    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517004 ave 517004 max 517004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517004
Ave neighs/atom = 258.502
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 = 292.959272124052, Press = -1.46163403844574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17364.247   -17364.247   -17441.158   -17441.158    297.65421    297.65421    31790.119    31790.119    1997.2179    1997.2179 
   18000   -17367.841   -17367.841   -17440.893   -17440.893    282.72128    282.72128    31841.748    31841.748   -3014.0138   -3014.0138 
Loop time of 24.3804 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.544 ns/day, 6.772 hours/ns, 41.017 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.152     | 24.152     | 24.152     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10192    | 0.10192    | 0.10192    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.11285    | 0.11285    | 0.11285    |   0.0 |  0.46
Other   |            | 0.01351    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517146 ave 517146 max 517146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517146
Ave neighs/atom = 258.573
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 = 293.056415251747, Press = -1.91546168821157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17367.841   -17367.841   -17440.893   -17440.893    282.72128    282.72128    31841.748    31841.748   -3014.0138   -3014.0138 
   19000   -17366.692   -17366.692   -17445.366   -17445.366    304.47464    304.47464    31740.383    31740.383    6527.8361    6527.8361 
Loop time of 25.095 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.443 ns/day, 6.971 hours/ns, 39.849 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.748     | 24.748     | 24.748     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21297    | 0.21297    | 0.21297    |   0.0 |  0.85
Other   |            | 0.01305    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516936 ave 516936 max 516936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516936
Ave neighs/atom = 258.468
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 = 293.245014310702, Press = 2.06228087693556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17366.692   -17366.692   -17445.366   -17445.366    304.47464    304.47464    31740.383    31740.383    6527.8361    6527.8361 
   20000   -17369.849   -17369.849   -17444.158   -17444.158    287.58567    287.58567    31839.064    31839.064   -2887.6088   -2887.6088 
Loop time of 25.4798 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.391 ns/day, 7.078 hours/ns, 39.247 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.142     | 25.142     | 25.142     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08173    | 0.08173    | 0.08173    |   0.0 |  0.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22252    | 0.22252    | 0.22252    |   0.0 |  0.87
Other   |            | 0.03343    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517240 ave 517240 max 517240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517240
Ave neighs/atom = 258.62
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 = 293.189121203175, Press = -3.20870508198369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17369.849   -17369.849   -17444.158   -17444.158    287.58567    287.58567    31839.064    31839.064   -2887.6088   -2887.6088 
   21000   -17368.334   -17368.334   -17444.003   -17444.003    292.84857    292.84857    31790.337    31790.337    1646.9113    1646.9113 
Loop time of 24.1128 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.583 ns/day, 6.698 hours/ns, 41.472 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.785     | 23.785     | 23.785     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081386   | 0.081386   | 0.081386   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21309    | 0.21309    | 0.21309    |   0.0 |  0.88
Other   |            | 0.03338    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516788 ave 516788 max 516788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516788
Ave neighs/atom = 258.394
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 = 293.249951355162, Press = 1.61227374584784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17368.334   -17368.334   -17444.003   -17444.003    292.84857    292.84857    31790.337    31790.337    1646.9113    1646.9113 
   22000   -17365.395   -17365.395   -17443.235   -17443.235    301.24813    301.24813    31846.916    31846.916   -3523.4364   -3523.4364 
Loop time of 21.4038 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.037 ns/day, 5.946 hours/ns, 46.721 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    | 21.216     | 21.216     | 21.216     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041972   | 0.041972   | 0.041972   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13178    | 0.13178    | 0.13178    |   0.0 |  0.62
Other   |            | 0.01352    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517064 ave 517064 max 517064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517064
Ave neighs/atom = 258.532
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 = 293.224895860167, Press = -0.730717787933232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17365.395   -17365.395   -17443.235   -17443.235    301.24813    301.24813    31846.916    31846.916   -3523.4364   -3523.4364 
   23000    -17369.42    -17369.42   -17443.331   -17443.331     286.0456     286.0456    31757.556    31757.556    4894.0707    4894.0707 
Loop time of 24.1435 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.579 ns/day, 6.707 hours/ns, 41.419 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.796     | 23.796     | 23.796     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10199    | 0.10199    | 0.10199    |   0.0 |  0.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2323     | 0.2323     | 0.2323     |   0.0 |  0.96
Other   |            | 0.01353    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516878 ave 516878 max 516878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516878
Ave neighs/atom = 258.439
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 = 293.33980415355, Press = 0.64700828081583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17369.42    -17369.42   -17443.331   -17443.331     286.0456     286.0456    31757.556    31757.556    4894.0707    4894.0707 
   24000   -17366.984   -17366.984   -17442.331   -17442.331    291.59983    291.59983    31822.354    31822.354   -1234.7967   -1234.7967 
Loop time of 22.4588 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.847 ns/day, 6.239 hours/ns, 44.526 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.153     | 22.153     | 22.153     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10143    | 0.10143    | 0.10143    |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19147    | 0.19147    | 0.19147    |   0.0 |  0.85
Other   |            | 0.01332    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517156 ave 517156 max 517156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517156
Ave neighs/atom = 258.578
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 = 293.307732158117, Press = 0.256675656685629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17366.984   -17366.984   -17442.331   -17442.331    291.59983    291.59983    31822.354    31822.354   -1234.7967   -1234.7967 
   25000   -17372.289   -17372.289   -17447.498   -17447.498    291.06658    291.06658    31791.992    31791.992    1052.8508    1052.8508 
Loop time of 24.464 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.532 ns/day, 6.796 hours/ns, 40.876 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.196     | 24.196     | 24.196     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062449   | 0.062449   | 0.062449   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17189    | 0.17189    | 0.17189    |   0.0 |  0.70
Other   |            | 0.03327    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517048 ave 517048 max 517048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517048
Ave neighs/atom = 258.524
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 = 293.099675854399, Press = -0.232831475229096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17372.289   -17372.289   -17447.498   -17447.498    291.06658    291.06658    31791.992    31791.992    1052.8508    1052.8508 
   26000   -17365.368   -17365.368   -17443.499   -17443.499    302.37767    302.37767    31852.421    31852.421   -4122.4537   -4122.4537 
Loop time of 24.0856 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.587 ns/day, 6.690 hours/ns, 41.519 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.723     | 23.723     | 23.723     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10143    | 0.10143    | 0.10143    |   0.0 |  0.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22765    | 0.22765    | 0.22765    |   0.0 |  0.95
Other   |            | 0.03339    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516938 ave 516938 max 516938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516938
Ave neighs/atom = 258.469
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 = 293.038223112644, Press = -1.90089149152463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17365.368   -17365.368   -17443.499   -17443.499    302.37767    302.37767    31852.421    31852.421   -4122.4537   -4122.4537 
   27000   -17368.048   -17368.048   -17440.982   -17440.982    282.26201    282.26201    31770.984    31770.984    3867.9507    3867.9507 
Loop time of 27.7531 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.113 ns/day, 7.709 hours/ns, 36.032 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.315     | 27.315     | 27.315     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14161    | 0.14161    | 0.14161    |   0.0 |  0.51
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.24263    | 0.24263    | 0.24263    |   0.0 |  0.87
Other   |            | 0.05339    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516956 ave 516956 max 516956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516956
Ave neighs/atom = 258.478
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 = 293.024396424916, Press = 1.9032206453093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17368.048   -17368.048   -17440.982   -17440.982    282.26201    282.26201    31770.984    31770.984    3867.9507    3867.9507 
   28000   -17366.995   -17366.995   -17444.503   -17444.503    299.96252    299.96252    31807.411    31807.411    151.37435    151.37435 
Loop time of 27.7665 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.112 ns/day, 7.713 hours/ns, 36.015 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.52      | 27.52      | 27.52      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061435   | 0.061435   | 0.061435   |   0.0 |  0.22
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13209    | 0.13209    | 0.13209    |   0.0 |  0.48
Other   |            | 0.05337    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517224 ave 517224 max 517224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517224
Ave neighs/atom = 258.612
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 = 292.995148936742, Press = -2.67726684074843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17366.995   -17366.995   -17444.503   -17444.503    299.96252    299.96252    31807.411    31807.411    151.37435    151.37435 
   29000   -17367.836   -17367.836   -17444.913   -17444.913     298.2938     298.2938    31831.759    31831.759   -2292.4505   -2292.4505 
Loop time of 27.3019 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.165 ns/day, 7.584 hours/ns, 36.628 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.015     | 27.015     | 27.015     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12173    | 0.12173    | 0.12173    |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1518     | 0.1518     | 0.1518     |   0.0 |  0.56
Other   |            | 0.01318    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517008 ave 517008 max 517008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517008
Ave neighs/atom = 258.504
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 = 292.954588669932, Press = 0.579354030539562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17367.836   -17367.836   -17444.913   -17444.913     298.2938     298.2938    31831.759    31831.759   -2292.4505   -2292.4505 
   30000   -17369.403   -17369.403   -17442.707   -17442.707    283.69405    283.69405    31781.504    31781.504    2687.0472    2687.0472 
Loop time of 30.6894 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.815 ns/day, 8.525 hours/ns, 32.585 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.382     | 30.382     | 30.382     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.102      | 0.102      | 0.102      |   0.0 |  0.33
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.19196    | 0.19196    | 0.19196    |   0.0 |  0.63
Other   |            | 0.01315    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516886 ave 516886 max 516886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516886
Ave neighs/atom = 258.443
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 = 292.97716916945, Press = 0.876875222531499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17369.403   -17369.403   -17442.707   -17442.707    283.69405    283.69405    31781.504    31781.504    2687.0472    2687.0472 
   31000   -17367.837   -17367.837   -17444.077   -17444.077    295.05507    295.05507    31823.148    31823.148   -1369.5273   -1369.5273 
Loop time of 32.5996 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.650 ns/day, 9.055 hours/ns, 30.675 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    | 32.166     | 32.166     | 32.166     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14152    | 0.14152    | 0.14152    |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23866    | 0.23866    | 0.23866    |   0.0 |  0.73
Other   |            | 0.05331    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  517074 ave 517074 max 517074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517074
Ave neighs/atom = 258.537
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 = 293.002062092546, Press = -0.450280941622311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17367.837   -17367.837   -17444.077   -17444.077    295.05507    295.05507    31823.148    31823.148   -1369.5273   -1369.5273 
   32000   -17368.392   -17368.392   -17444.532   -17444.532    294.67124    294.67124    31797.997    31797.997    744.66633    744.66633 
Loop time of 32.8493 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.630 ns/day, 9.125 hours/ns, 30.442 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    | 32.502     | 32.502     | 32.502     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081653   | 0.081653   | 0.081653   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2524     | 0.2524     | 0.2524     |   0.0 |  0.77
Other   |            | 0.01355    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516982 ave 516982 max 516982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516982
Ave neighs/atom = 258.491
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
31808.8911083239

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0