# 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 = 0.00029707 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 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 = 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   -17433.905   -17433.905   -17519.988   -17519.988       333.15       333.15    31699.993    31699.993    2900.5369    2900.5369 
    1000    -17346.84    -17346.84   -17430.397   -17430.397    323.37533    323.37533    31809.192    31809.192    1951.1961    1951.1961 
Loop time of 30.8457 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.801 ns/day, 8.568 hours/ns, 32.419 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.502     | 30.502     | 30.502     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16264    | 0.16264    | 0.16264    |   0.0 |  0.53
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14724    | 0.14724    | 0.14724    |   0.0 |  0.48
Other   |            | 0.0334     |            |       |  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:  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    -17346.84    -17346.84   -17430.397   -17430.397    323.37533    323.37533    31809.192    31809.192    1951.1961    1951.1961 
    2000   -17345.305   -17345.305   -17427.545   -17427.545    318.27811    318.27811    31854.136    31854.136   -2477.1774   -2477.1774 
Loop time of 35.5904 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.428 ns/day, 9.886 hours/ns, 28.097 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    | 35.167     | 35.167     | 35.167     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14278    | 0.14278    | 0.14278    |   0.0 |  0.40
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.26724    | 0.26724    | 0.26724    |   0.0 |  0.75
Other   |            | 0.01344    |            |       |  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:  517280 ave 517280 max 517280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517280
Ave neighs/atom = 258.64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -17345.305   -17345.305   -17427.545   -17427.545    318.27811    318.27811    31854.136    31854.136   -2477.1774   -2477.1774 
    3000   -17349.383   -17349.383   -17439.845   -17439.845     350.1008     350.1008    31852.104    31852.104   -3385.4001   -3385.4001 
Loop time of 35.1616 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.457 ns/day, 9.767 hours/ns, 28.440 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    | 34.709     | 34.709     | 34.709     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14254    | 0.14254    | 0.14254    |   0.0 |  0.41
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.27615    | 0.27615    | 0.27615    |   0.0 |  0.79
Other   |            | 0.03351    |            |       |  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:  517244 ave 517244 max 517244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517244
Ave neighs/atom = 258.622
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   -17349.383   -17349.383   -17439.845   -17439.845     350.1008     350.1008    31852.104    31852.104   -3385.4001   -3385.4001 
    4000   -17345.078   -17345.078   -17433.012   -17433.012    340.31517    340.31517    31818.802    31818.802    496.62855    496.62855 
Loop time of 34.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.486 ns/day, 9.652 hours/ns, 28.778 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    | 34.357     | 34.357     | 34.357     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14292    | 0.14292    | 0.14292    |   0.0 |  0.41
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.23585    | 0.23585    | 0.23585    |   0.0 |  0.68
Other   |            | 0.01336    |            |       |  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:  517082 ave 517082 max 517082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517082
Ave neighs/atom = 258.541
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   -17345.078   -17345.078   -17433.012   -17433.012    340.31517    340.31517    31818.802    31818.802    496.62855    496.62855 
    5000   -17347.424   -17347.424   -17431.428   -17431.428    325.10444    325.10444    31839.448    31839.448   -1286.1502   -1286.1502 
Loop time of 35.2293 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.453 ns/day, 9.786 hours/ns, 28.385 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    | 34.826     | 34.826     | 34.826     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24696    | 0.24696    | 0.24696    |   0.0 |  0.70
Other   |            | 0.03339    |            |       |  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:  517382 ave 517382 max 517382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517382
Ave neighs/atom = 258.691
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 = 332.088680854493, Press = 254.291985628604
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   -17347.424   -17347.424   -17431.428   -17431.428    325.10444    325.10444    31839.448    31839.448   -1286.1502   -1286.1502 
    6000    -17345.63    -17345.63   -17428.437   -17428.437    320.46822    320.46822    31802.501    31802.501    2330.2325    2330.2325 
Loop time of 36.0871 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.394 ns/day, 10.024 hours/ns, 27.711 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.56      | 35.56      | 35.56      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16256    | 0.16256    | 0.16256    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33052    | 0.33052    | 0.33052    |   0.0 |  0.92
Other   |            | 0.03404    |            |       |  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:  517038 ave 517038 max 517038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517038
Ave neighs/atom = 258.519
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 = 332.480119589098, Press = 26.1260804905954
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    -17345.63    -17345.63   -17428.437   -17428.437    320.46822    320.46822    31802.501    31802.501    2330.2325    2330.2325 
    7000   -17348.548   -17348.548   -17433.446   -17433.446    328.56302    328.56302    31798.643    31798.643    2681.0739    2681.0739 
Loop time of 35.905 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.406 ns/day, 9.974 hours/ns, 27.851 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    | 35.601     | 35.601     | 35.601     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10266    | 0.10266    | 0.10266    |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18795    | 0.18795    | 0.18795    |   0.0 |  0.52
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:  517394 ave 517394 max 517394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517394
Ave neighs/atom = 258.697
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 = 332.450176443424, Press = -13.8316425487598
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   -17348.548   -17348.548   -17433.446   -17433.446    328.56302    328.56302    31798.643    31798.643    2681.0739    2681.0739 
    8000   -17347.602   -17347.602   -17436.361   -17436.361    343.50496    343.50496     31809.63     31809.63     1456.436     1456.436 
Loop time of 34.3469 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.516 ns/day, 9.541 hours/ns, 29.115 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.051     | 34.051     | 34.051     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062373   | 0.062373   | 0.062373   |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19998    | 0.19998    | 0.19998    |   0.0 |  0.58
Other   |            | 0.03356    |            |       |  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:  517228 ave 517228 max 517228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517228
Ave neighs/atom = 258.614
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 = 333.054607218479, Press = -20.966620618458
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   -17347.602   -17347.602   -17436.361   -17436.361    343.50496    343.50496     31809.63     31809.63     1456.436     1456.436 
    9000    -17346.67    -17346.67   -17432.199   -17432.199    331.00401    331.00401    31830.804    31830.804   -641.60081   -641.60081 
Loop time of 32.1187 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.690 ns/day, 8.922 hours/ns, 31.135 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    | 31.723     | 31.723     | 31.723     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082376   | 0.082376   | 0.082376   |   0.0 |  0.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28021    | 0.28021    | 0.28021    |   0.0 |  0.87
Other   |            | 0.03334    |            |       |  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:  517184 ave 517184 max 517184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517184
Ave neighs/atom = 258.592
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 = 332.391920917676, Press = -0.829159588037357
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    -17346.67    -17346.67   -17432.199   -17432.199    331.00401    331.00401    31830.804    31830.804   -641.60081   -641.60081 
   10000   -17348.153   -17348.153   -17434.393   -17434.393    333.75722    333.75722    31851.563    31851.563   -2666.0624   -2666.0624 
Loop time of 29.4296 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.936 ns/day, 8.175 hours/ns, 33.979 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.083     | 29.083     | 29.083     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082468   | 0.082468   | 0.082468   |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.2508     | 0.2508     | 0.2508     |   0.0 |  0.85
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:  517318 ave 517318 max 517318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517318
Ave neighs/atom = 258.659
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 = 332.38901108071, Press = -7.27705248730977
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   -17348.153   -17348.153   -17434.393   -17434.393    333.75722    333.75722    31851.563    31851.563   -2666.0624   -2666.0624 
   11000   -17346.462   -17346.462    -17430.11    -17430.11    323.72801    323.72801    31850.929    31850.929   -2340.0551   -2340.0551 
Loop time of 29.6976 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.909 ns/day, 8.249 hours/ns, 33.673 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    | 29.395     | 29.395     | 29.395     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096853   | 0.096853   | 0.096853   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17191    | 0.17191    | 0.17191    |   0.0 |  0.58
Other   |            | 0.03353    |            |       |  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:  517160 ave 517160 max 517160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517160
Ave neighs/atom = 258.58
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 = 332.14206844428, Press = -3.49919451457503
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   -17346.462   -17346.462    -17430.11    -17430.11    323.72801    323.72801    31850.929    31850.929   -2340.0551   -2340.0551 
   12000   -17351.555   -17351.555   -17434.964   -17434.964    322.80188    322.80188        31828        31828   -718.01055   -718.01055 
Loop time of 28.0509 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.080 ns/day, 7.792 hours/ns, 35.649 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.681     | 27.681     | 27.681     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10219    | 0.10219    | 0.10219    |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25429    | 0.25429    | 0.25429    |   0.0 |  0.91
Other   |            | 0.0134     |            |       |  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:  517276 ave 517276 max 517276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517276
Ave neighs/atom = 258.638
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 = 332.060097134475, Press = 3.61656023415641
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   -17351.555   -17351.555   -17434.964   -17434.964    322.80188    322.80188        31828        31828   -718.01055   -718.01055 
   13000   -17345.547   -17345.547   -17432.767   -17432.767    337.55066    337.55066    31840.817    31840.817   -1684.4696   -1684.4696 
Loop time of 27.1081 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.187 ns/day, 7.530 hours/ns, 36.889 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.719     | 26.719     | 26.719     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10204    | 0.10204    | 0.10204    |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23342    | 0.23342    | 0.23342    |   0.0 |  0.86
Other   |            | 0.05353    |            |       |  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:  517260 ave 517260 max 517260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517260
Ave neighs/atom = 258.63
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 = 331.831893226534, Press = 2.30699985165046
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   -17345.547   -17345.547   -17432.767   -17432.767    337.55066    337.55066    31840.817    31840.817   -1684.4696   -1684.4696 
   14000   -17349.548   -17349.548    -17434.65    -17434.65    329.35632    329.35632    31849.059    31849.059   -2420.4952   -2420.4952 
Loop time of 26.0197 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.321 ns/day, 7.228 hours/ns, 38.432 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.723     | 25.723     | 25.723     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092012   | 0.092012   | 0.092012   |   0.0 |  0.35
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.19103    | 0.19103    | 0.19103    |   0.0 |  0.73
Other   |            | 0.01345    |            |       |  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:  517206 ave 517206 max 517206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517206
Ave neighs/atom = 258.603
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 = 331.816141261713, Press = 6.51201057036037
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   -17349.548   -17349.548    -17434.65    -17434.65    329.35632    329.35632    31849.059    31849.059   -2420.4952   -2420.4952 
   15000   -17348.161   -17348.161   -17432.581   -17432.581    326.71275    326.71275    31815.765    31815.765    737.97551    737.97551 
Loop time of 27.2569 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.688 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    | 26.92      | 26.92      | 26.92      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072258   | 0.072258   | 0.072258   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25146    | 0.25146    | 0.25146    |   0.0 |  0.92
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:  517062 ave 517062 max 517062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517062
Ave neighs/atom = 258.531
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 = 331.978641668708, Press = 12.7820922883911
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   -17348.161   -17348.161   -17432.581   -17432.581    326.71275    326.71275    31815.765    31815.765    737.97551    737.97551 
   16000   -17343.768   -17343.768   -17431.615   -17431.615    339.97876    339.97876    31789.815    31789.815    3431.8274    3431.8274 
Loop time of 26.7468 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.230 ns/day, 7.430 hours/ns, 37.388 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.419     | 26.419     | 26.419     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1224     | 0.1224     | 0.1224     |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19166    | 0.19166    | 0.19166    |   0.0 |  0.72
Other   |            | 0.0136     |            |       |  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:  517414 ave 517414 max 517414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517414
Ave neighs/atom = 258.707
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 = 332.12543863235, Press = 6.40730297088376
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   -17343.768   -17343.768   -17431.615   -17431.615    339.97876    339.97876    31789.815    31789.815    3431.8274    3431.8274 
   17000   -17344.751   -17344.751   -17434.185   -17434.185    346.11873    346.11873    31809.327    31809.327    1452.2583    1452.2583 
Loop time of 25.5159 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.386 ns/day, 7.088 hours/ns, 39.191 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    | 25.25      | 25.25      | 25.25      |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12212    | 0.12212    | 0.12212    |   0.0 |  0.48
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.13036    | 0.13036    | 0.13036    |   0.0 |  0.51
Other   |            | 0.01337    |            |       |  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:  517520 ave 517520 max 517520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517520
Ave neighs/atom = 258.76
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 = 332.15923627457, Press = 1.45655644565194
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   -17344.751   -17344.751   -17434.185   -17434.185    346.11873    346.11873    31809.327    31809.327    1452.2583    1452.2583 
   18000   -17349.866   -17349.866   -17433.146   -17433.146    322.30266    322.30266    31841.038    31841.038    -1633.883    -1633.883 
Loop time of 24.2329 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.565 ns/day, 6.731 hours/ns, 41.266 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.964     | 23.964     | 23.964     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12237    | 0.12237    | 0.12237    |   0.0 |  0.50
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13299    | 0.13299    | 0.13299    |   0.0 |  0.55
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:  517348 ave 517348 max 517348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517348
Ave neighs/atom = 258.674
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 = 332.133921068457, Press = 1.85877336103893
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   -17349.866   -17349.866   -17433.146   -17433.146    322.30266    322.30266    31841.038    31841.038    -1633.883    -1633.883 
   19000   -17342.888   -17342.888   -17431.579   -17431.579    343.24585    343.24585    31832.006    31832.006   -382.99458   -382.99458 
Loop time of 25.3297 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.411 ns/day, 7.036 hours/ns, 39.479 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.142     | 25.142     | 25.142     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082241   | 0.082241   | 0.082241   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.091499   | 0.091499   | 0.091499   |   0.0 |  0.36
Other   |            | 0.01408    |            |       |  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:  517202 ave 517202 max 517202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517202
Ave neighs/atom = 258.601
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 = 332.238386582305, Press = 2.07499533302245
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   -17342.888   -17342.888   -17431.579   -17431.579    343.24585    343.24585    31832.006    31832.006   -382.99458   -382.99458 
   20000   -17348.008   -17348.008   -17432.443   -17432.443    326.77213    326.77213    31846.943    31846.943   -2144.2384   -2144.2384 
Loop time of 25.2872 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.417 ns/day, 7.024 hours/ns, 39.546 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.919     | 24.919     | 24.919     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082975   | 0.082975   | 0.082975   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27217    | 0.27217    | 0.27217    |   0.0 |  1.08
Other   |            | 0.01344    |            |       |  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:  517178 ave 517178 max 517178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517178
Ave neighs/atom = 258.589
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 = 332.398430643426, Press = 8.14255682944042
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   -17348.008   -17348.008   -17432.443   -17432.443    326.77213    326.77213    31846.943    31846.943   -2144.2384   -2144.2384 
   21000   -17341.862   -17341.862   -17432.679   -17432.679    351.47165    351.47165    31797.926    31797.926    2773.2289    2773.2289 
Loop time of 25.6428 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.369 ns/day, 7.123 hours/ns, 38.997 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    | 25.399     | 25.399     | 25.399     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062388   | 0.062388   | 0.062388   |   0.0 |  0.24
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14769    | 0.14769    | 0.14769    |   0.0 |  0.58
Other   |            | 0.03351    |            |       |  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:  517316 ave 517316 max 517316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517316
Ave neighs/atom = 258.658
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 = 332.637870461757, Press = 6.89508274126722
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   -17341.862   -17341.862   -17432.679   -17432.679    351.47165    351.47165    31797.926    31797.926    2773.2289    2773.2289 
   22000   -17349.202   -17349.202   -17433.929   -17433.929    327.90415    327.90415    31783.247    31783.247    3751.3952    3751.3952 
Loop time of 25.7726 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.352 ns/day, 7.159 hours/ns, 38.801 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    | 25.525     | 25.525     | 25.525     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062001   | 0.062001   | 0.062001   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1522     | 0.1522     | 0.1522     |   0.0 |  0.59
Other   |            | 0.0335     |            |       |  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:  517346 ave 517346 max 517346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517346
Ave neighs/atom = 258.673
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 = 332.739263772492, Press = 2.5203644328324
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   -17349.202   -17349.202   -17433.929   -17433.929    327.90415    327.90415    31783.247    31783.247    3751.3952    3751.3952 
   23000   -17347.113   -17347.113   -17433.292   -17433.292    333.52416    333.52416    31809.178    31809.178    1402.1954    1402.1954 
Loop time of 24.8292 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.480 ns/day, 6.897 hours/ns, 40.275 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.532     | 24.532     | 24.532     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061751   | 0.061751   | 0.061751   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18218    | 0.18218    | 0.18218    |   0.0 |  0.73
Other   |            | 0.05342    |            |       |  0.22

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:  517418 ave 517418 max 517418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517418
Ave neighs/atom = 258.709
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 = 332.604123874252, Press = -0.0915808175297254
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   -17347.113   -17347.113   -17433.292   -17433.292    333.52416    333.52416    31809.178    31809.178    1402.1954    1402.1954 
   24000    -17347.36    -17347.36   -17433.539   -17433.539    333.52045    333.52045    31804.156    31804.156    1914.0582    1914.0582 
Loop time of 23.5743 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.665 ns/day, 6.548 hours/ns, 42.419 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.337     | 23.337     | 23.337     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091392   | 0.091392   | 0.091392   |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11228    | 0.11228    | 0.11228    |   0.0 |  0.48
Other   |            | 0.03326    |            |       |  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:  517204 ave 517204 max 517204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517204
Ave neighs/atom = 258.602
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 = 332.637262920323, Press = 1.12139048468916
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    -17347.36    -17347.36   -17433.539   -17433.539    333.52045    333.52045    31804.156    31804.156    1914.0582    1914.0582 
   25000   -17347.233   -17347.233   -17434.163   -17434.163    336.42711    336.42711    31814.684    31814.684    835.94245    835.94245 
Loop time of 23.626 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.657 ns/day, 6.563 hours/ns, 42.326 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.359     | 23.359     | 23.359     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081775   | 0.081775   | 0.081775   |   0.0 |  0.35
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.17131    | 0.17131    | 0.17131    |   0.0 |  0.73
Other   |            | 0.01357    |            |       |  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:  517278 ave 517278 max 517278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517278
Ave neighs/atom = 258.639
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 = 332.757563132532, Press = 1.29511890295007
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   -17347.233   -17347.233   -17434.163   -17434.163    336.42711    336.42711    31814.684    31814.684    835.94245    835.94245 
   26000    -17345.73    -17345.73   -17431.011   -17431.011    330.04495    330.04495    31830.538    31830.538   -338.20754   -338.20754 
Loop time of 24.8906 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.471 ns/day, 6.914 hours/ns, 40.176 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.625     | 24.625     | 24.625     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061612   | 0.061612   | 0.061612   |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15098    | 0.15098    | 0.15098    |   0.0 |  0.61
Other   |            | 0.05334    |            |       |  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:  517276 ave 517276 max 517276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517276
Ave neighs/atom = 258.638
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 = 332.797088228951, Press = 1.09041715958103
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    -17345.73    -17345.73   -17431.011   -17431.011    330.04495    330.04495    31830.538    31830.538   -338.20754   -338.20754 
   27000   -17350.536   -17350.536   -17432.701   -17432.701    317.98624    317.98624    31795.385    31795.385     2730.118     2730.118 
Loop time of 27.9248 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.094 ns/day, 7.757 hours/ns, 35.811 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    | 27.595     | 27.595     | 27.595     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083433   | 0.083433   | 0.083433   |   0.0 |  0.30
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.23259    | 0.23259    | 0.23259    |   0.0 |  0.83
Other   |            | 0.01348    |            |       |  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:  517332 ave 517332 max 517332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517332
Ave neighs/atom = 258.666
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 = 332.740122844517, Press = 1.91665493253406
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   -17350.536   -17350.536   -17432.701   -17432.701    317.98624    317.98624    31795.385    31795.385     2730.118     2730.118 
   28000   -17344.248   -17344.248   -17433.088   -17433.088    343.82037    343.82037    31785.876    31785.876    3780.9627    3780.9627 
Loop time of 27.6241 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.128 ns/day, 7.673 hours/ns, 36.200 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.317     | 27.317     | 27.317     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12176    | 0.12176    | 0.12176    |   0.0 |  0.44
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17258    | 0.17258    | 0.17258    |   0.0 |  0.62
Other   |            | 0.01319    |            |       |  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:  517474 ave 517474 max 517474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517474
Ave neighs/atom = 258.737
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 = 332.726427100144, Press = -0.928744991515409
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   -17344.248   -17344.248   -17433.088   -17433.088    343.82037    343.82037    31785.876    31785.876    3780.9627    3780.9627 
   29000   -17349.077   -17349.077   -17435.839   -17435.839    335.78137    335.78137    31826.069    31826.069   -454.99517   -454.99517 
Loop time of 27.3858 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.155 ns/day, 7.607 hours/ns, 36.515 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.949     | 26.949     | 26.949     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12134    | 0.12134    | 0.12134    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28233    | 0.28233    | 0.28233    |   0.0 |  1.03
Other   |            | 0.03327    |            |       |  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:  517320 ave 517320 max 517320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517320
Ave neighs/atom = 258.66
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 = 332.768647895142, Press = -1.56299207474552
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   -17349.077   -17349.077   -17435.839   -17435.839    335.78137    335.78137    31826.069    31826.069   -454.99517   -454.99517 
   30000   -17344.574   -17344.574   -17432.483   -17432.483    340.21529    340.21529     31855.86     31855.86   -2852.6432   -2852.6432 
Loop time of 31.9815 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.702 ns/day, 8.884 hours/ns, 31.268 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.526     | 31.526     | 31.526     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06133    | 0.06133    | 0.06133    |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32053    | 0.32053    | 0.32053    |   0.0 |  1.00
Other   |            | 0.07334    |            |       |  0.23

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:  517072 ave 517072 max 517072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517072
Ave neighs/atom = 258.536
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 = 332.823299872385, Press = -0.138795475653569
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   -17344.574   -17344.574   -17432.483   -17432.483    340.21529    340.21529     31855.86     31855.86   -2852.6432   -2852.6432 
   31000    -17349.77    -17349.77   -17434.997   -17434.997     329.8369     329.8369    31832.579    31832.579   -997.13781   -997.13781 
Loop time of 32.744 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.639 ns/day, 9.096 hours/ns, 30.540 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    | 32.316     | 32.316     | 32.316     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10131    | 0.10131    | 0.10131    |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.293      | 0.293      | 0.293      |   0.0 |  0.89
Other   |            | 0.0335     |            |       |  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:  517130 ave 517130 max 517130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517130
Ave neighs/atom = 258.565
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 = 332.786375824749, Press = 1.22610259821395
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    -17349.77    -17349.77   -17434.997   -17434.997     329.8369     329.8369    31832.579    31832.579   -997.13781   -997.13781 
   32000   -17348.379   -17348.379   -17432.869   -17432.869    326.98403    326.98403     31829.37     31829.37   -454.11404   -454.11404 
Loop time of 32.225 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.681 ns/day, 8.951 hours/ns, 31.032 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.859     | 31.859     | 31.859     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12193    | 0.12193    | 0.12193    |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.211      | 0.211      | 0.211      |   0.0 |  0.65
Other   |            | 0.03338    |            |       |  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:  517206 ave 517206 max 517206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517206
Ave neighs/atom = 258.603
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 = 332.84909690027, Press = 1.12033645413095
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 
   32000   -17348.379   -17348.379   -17432.869   -17432.869    326.98403    326.98403     31829.37     31829.37   -454.11404   -454.11404 
   33000   -17343.574   -17343.574   -17432.158   -17432.158    342.83061    342.83061    31843.528    31843.528   -1713.8848   -1713.8848 
Loop time of 33.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.604 ns/day, 9.216 hours/ns, 30.140 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    | 32.771     | 32.771     | 32.771     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.31
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21131    | 0.21131    | 0.21131    |   0.0 |  0.64
Other   |            | 0.09344    |            |       |  0.28

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:  517304 ave 517304 max 517304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517304
Ave neighs/atom = 258.652
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 = 332.934030840774, Press = 2.17563571571561
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 
   33000   -17343.574   -17343.574   -17432.158   -17432.158    342.83061    342.83061    31843.528    31843.528   -1713.8848   -1713.8848 
   34000   -17349.426   -17349.426   -17432.522   -17432.522    321.58945    321.58945    31825.114    31825.114   -197.36133   -197.36133 
Loop time of 32.4246 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.665 ns/day, 9.007 hours/ns, 30.841 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.044     | 32.044     | 32.044     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093864   | 0.093864   | 0.093864   |   0.0 |  0.29
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26257    | 0.26257    | 0.26257    |   0.0 |  0.81
Other   |            | 0.0241     |            |       |  0.07

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:  517324 ave 517324 max 517324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517324
Ave neighs/atom = 258.662
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 = 332.988145240622, Press = 1.50268523491233
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 
   34000   -17349.426   -17349.426   -17432.522   -17432.522    321.58945    321.58945    31825.114    31825.114   -197.36133   -197.36133 
   35000   -17346.429   -17346.429   -17431.136   -17431.136    327.82302    327.82302    31828.336    31828.336   -258.47532   -258.47532 
Loop time of 32.5065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.030 hours/ns, 30.763 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.041     | 32.041     | 32.041     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081434   | 0.081434   | 0.081434   |   0.0 |  0.25
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.35057    | 0.35057    | 0.35057    |   0.0 |  1.08
Other   |            | 0.03327    |            |       |  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:  517396 ave 517396 max 517396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517396
Ave neighs/atom = 258.698
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 = 333.007636753383, Press = 1.64235998083136
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 
   35000   -17346.429   -17346.429   -17431.136   -17431.136    327.82302    327.82302    31828.336    31828.336   -258.47532   -258.47532 
   36000   -17347.609   -17347.609   -17433.784   -17433.784    333.50625    333.50625    31830.744    31830.744   -780.82936   -780.82936 
Loop time of 32.8055 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.634 ns/day, 9.113 hours/ns, 30.483 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    | 32.183     | 32.183     | 32.183     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14252    | 0.14252    | 0.14252    |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.42658    | 0.42658    | 0.42658    |   0.0 |  1.30
Other   |            | 0.05313    |            |       |  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:  517256 ave 517256 max 517256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517256
Ave neighs/atom = 258.628
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 = 332.979475714157, Press = 2.66535271560331
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 
   36000   -17347.609   -17347.609   -17433.784   -17433.784    333.50625    333.50625    31830.744    31830.744   -780.82936   -780.82936 
   37000   -17346.388   -17346.388   -17435.036   -17435.036    343.07684    343.07684    31796.915    31796.915    2497.9509    2497.9509 
Loop time of 31.5994 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.734 ns/day, 8.778 hours/ns, 31.646 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.114     | 31.114     | 31.114     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14135    | 0.14135    | 0.14135    |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31052    | 0.31052    | 0.31052    |   0.0 |  0.98
Other   |            | 0.03329    |            |       |  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:  517236 ave 517236 max 517236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517236
Ave neighs/atom = 258.618
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 = 332.984386758928, Press = 2.30709116501956
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 
   37000   -17346.388   -17346.388   -17435.036   -17435.036    343.07684    343.07684    31796.915    31796.915    2497.9509    2497.9509 
   38000   -17349.366   -17349.366   -17435.255   -17435.255    332.40002    332.40002    31813.033    31813.033    876.39136    876.39136 
Loop time of 31.0549 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.782 ns/day, 8.626 hours/ns, 32.201 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.749     | 30.749     | 30.749     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061762   | 0.061762   | 0.061762   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19058    | 0.19058    | 0.19058    |   0.0 |  0.61
Other   |            | 0.05351    |            |       |  0.17

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:  517316 ave 517316 max 517316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517316
Ave neighs/atom = 258.658
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 = 332.983255393628, Press = -0.6280735963236
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 
   38000   -17349.366   -17349.366   -17435.255   -17435.255    332.40002    332.40002    31813.033    31813.033    876.39136    876.39136 
   39000   -17344.862   -17344.862   -17430.346   -17430.346    330.83171    330.83171    31856.743    31856.743   -2986.5387   -2986.5387 
Loop time of 35.2893 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.448 ns/day, 9.803 hours/ns, 28.337 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    | 34.813     | 34.813     | 34.813     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15201    | 0.15201    | 0.15201    |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29031    | 0.29031    | 0.29031    |   0.0 |  0.82
Other   |            | 0.03375    |            |       |  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:  517278 ave 517278 max 517278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517278
Ave neighs/atom = 258.639
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 = 332.968877599833, Press = -0.822132866453812
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 
   39000   -17344.862   -17344.862   -17430.346   -17430.346    330.83171    330.83171    31856.743    31856.743   -2986.5387   -2986.5387 
   40000   -17346.878   -17346.878   -17431.533   -17431.533    327.62369    327.62369    31869.319    31869.319    -4151.384    -4151.384 
Loop time of 36.419 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.372 ns/day, 10.116 hours/ns, 27.458 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.075     | 36.075     | 36.075     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10176    | 0.10176    | 0.10176    |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22913    | 0.22913    | 0.22913    |   0.0 |  0.63
Other   |            | 0.01317    |            |       |  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:  517262 ave 517262 max 517262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517262
Ave neighs/atom = 258.631
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
31824.3872207927

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0