# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.371355056762696*${_u_distance}
variable latticeconst_converted equal 5.371355056762696*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.3713550567627
Lattice spacing in x,y,z = 5.37136 5.37136 5.37136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000319004 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 154971.40949241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*${_u_distance})
variable      V0_metal equal 154971.40949241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154971.40949241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154971.40949241 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -6546.802    -6546.802    -6632.885    -6632.885       333.15       333.15    154971.41    154971.41    593.31507    593.31507 
    1000   -6513.6889   -6513.6889   -6594.7919   -6594.7919    313.87711    313.87711    156009.96    156009.96    39.950813    39.950813 
Loop time of 36.2196 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.385 ns/day, 10.061 hours/ns, 27.609 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.551     | 35.551     | 35.551     |   0.0 | 98.15
Neigh   | 0.1852     | 0.1852     | 0.1852     |   0.0 |  0.51
Comm    | 0.19954    | 0.19954    | 0.19954    |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.23844    | 0.23844    | 0.23844    |   0.0 |  0.66
Other   |            | 0.04582    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  946830 ave 946830 max 946830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946830
Ave neighs/atom = 473.415
Neighbor list builds = 2
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6513.6889   -6513.6889   -6594.7919   -6594.7919    313.87711    313.87711    156009.96    156009.96    39.950813    39.950813 
    2000   -6536.0823   -6536.0823   -6621.4783   -6621.4783    330.49124    330.49124    155820.54    155820.54   -315.48597   -315.48597 
Loop time of 40.6837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.124 ns/day, 11.301 hours/ns, 24.580 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.714     | 39.714     | 39.714     |   0.0 | 97.62
Neigh   | 0.2794     | 0.2794     | 0.2794     |   0.0 |  0.69
Comm    | 0.26822    | 0.26822    | 0.26822    |   0.0 |  0.66
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.36657    | 0.36657    | 0.36657    |   0.0 |  0.90
Other   |            | 0.05534    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8790 ave 8790 max 8790 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:  945634 ave 945634 max 945634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945634
Ave neighs/atom = 472.817
Neighbor list builds = 3
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6536.0823   -6536.0823   -6621.4783   -6621.4783    330.49124    330.49124    155820.54    155820.54   -315.48597   -315.48597 
    3000   -6584.0219   -6584.0219   -6672.1406   -6672.1406    341.02842    341.02842    155031.05    155031.05      426.753      426.753 
Loop time of 40.964 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.109 ns/day, 11.379 hours/ns, 24.412 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.85      | 39.85      | 39.85      |   0.0 | 97.28
Neigh   | 0.30765    | 0.30765    | 0.30765    |   0.0 |  0.75
Comm    | 0.3058     | 0.3058     | 0.3058     |   0.0 |  0.75
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.48531    | 0.48531    | 0.48531    |   0.0 |  1.18
Other   |            | 0.0153     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8930 ave 8930 max 8930 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:  942360 ave 942360 max 942360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942360
Ave neighs/atom = 471.18
Neighbor list builds = 3
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6584.0219   -6584.0219   -6672.1406   -6672.1406    341.02842    341.02842    155031.05    155031.05      426.753      426.753 
    4000   -6593.0522   -6593.0522   -6679.7162   -6679.7162    335.39875    335.39875    155219.91    155219.91   -605.98123   -605.98123 
Loop time of 39.3316 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.197 ns/day, 10.925 hours/ns, 25.425 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.311     | 38.311     | 38.311     |   0.0 | 97.40
Neigh   | 0.56032    | 0.56032    | 0.56032    |   0.0 |  1.42
Comm    | 0.23722    | 0.23722    | 0.23722    |   0.0 |  0.60
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.20805    | 0.20805    | 0.20805    |   0.0 |  0.53
Other   |            | 0.01508    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8963 ave 8963 max 8963 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:  944788 ave 944788 max 944788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944788
Ave neighs/atom = 472.394
Neighbor list builds = 5
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) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6593.0522   -6593.0522   -6679.7162   -6679.7162    335.39875    335.39875    155219.91    155219.91   -605.98123   -605.98123 
    5000   -6594.7386   -6594.7386   -6682.4773   -6682.4773    339.55783    339.55783    155147.36    155147.36   -436.63416   -436.63416 
Loop time of 37.6823 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.293 ns/day, 10.467 hours/ns, 26.538 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.653     | 36.653     | 36.653     |   0.0 | 97.27
Neigh   | 0.24997    | 0.24997    | 0.24997    |   0.0 |  0.66
Comm    | 0.27404    | 0.27404    | 0.27404    |   0.0 |  0.73
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.39975    | 0.39975    | 0.39975    |   0.0 |  1.06
Other   |            | 0.1058     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8965 ave 8965 max 8965 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:  943482 ave 943482 max 943482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943482
Ave neighs/atom = 471.741
Neighbor list builds = 3
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 = 335.11919296355, Press = -3.96838177766585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6594.7386   -6594.7386   -6682.4773   -6682.4773    339.55783    339.55783    155147.36    155147.36   -436.63416   -436.63416 
    6000    -6599.187    -6599.187   -6685.3518   -6685.3518    333.46701    333.46701    154884.59    154884.59    442.23089    442.23089 
Loop time of 36.5074 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.367 ns/day, 10.141 hours/ns, 27.392 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.409     | 35.409     | 35.409     |   0.0 | 96.99
Neigh   | 0.16172    | 0.16172    | 0.16172    |   0.0 |  0.44
Comm    | 0.34636    | 0.34636    | 0.34636    |   0.0 |  0.95
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.52144    | 0.52144    | 0.52144    |   0.0 |  1.43
Other   |            | 0.06896    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8997 ave 8997 max 8997 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:  943868 ave 943868 max 943868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943868
Ave neighs/atom = 471.934
Neighbor list builds = 2
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 = 333.255250552739, Press = 3.31274091367719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -6599.187    -6599.187   -6685.3518   -6685.3518    333.46701    333.46701    154884.59    154884.59    442.23089    442.23089 
    7000   -6595.6663   -6595.6663   -6682.1742   -6682.1742    334.79469    334.79469    155050.68    155050.68   -49.965295   -49.965295 
Loop time of 35.5008 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.434 ns/day, 9.861 hours/ns, 28.168 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.663     | 34.663     | 34.663     |   0.0 | 97.64
Neigh   | 0.073133   | 0.073133   | 0.073133   |   0.0 |  0.21
Comm    | 0.30729    | 0.30729    | 0.30729    |   0.0 |  0.87
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.41154    | 0.41154    | 0.41154    |   0.0 |  1.16
Other   |            | 0.04627    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8950 ave 8950 max 8950 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:  943832 ave 943832 max 943832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943832
Ave neighs/atom = 471.916
Neighbor list builds = 1
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 = 332.931558278875, Press = -0.835864519647845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6595.6663   -6595.6663   -6682.1742   -6682.1742    334.79469    334.79469    155050.68    155050.68   -49.965295   -49.965295 
    8000   -6589.3231   -6589.3231     -6676.74     -6676.74    338.31262    338.31262    155132.52    155132.52   0.76414824   0.76414824 
Loop time of 37.3547 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.313 ns/day, 10.376 hours/ns, 26.770 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.563     | 36.563     | 36.563     |   0.0 | 97.88
Neigh   | 0.082053   | 0.082053   | 0.082053   |   0.0 |  0.22
Comm    | 0.20905    | 0.20905    | 0.20905    |   0.0 |  0.56
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.39414    | 0.39414    | 0.39414    |   0.0 |  1.06
Other   |            | 0.1062     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8964 ave 8964 max 8964 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:  944624 ave 944624 max 944624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944624
Ave neighs/atom = 472.312
Neighbor list builds = 1
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 = 333.108809639153, Press = 0.562504145258632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6589.3231   -6589.3231     -6676.74     -6676.74    338.31262    338.31262    155132.52    155132.52   0.76414824   0.76414824 
    9000   -6593.6587   -6593.6587   -6680.9581   -6680.9581    337.85774    337.85774    155120.92    155120.92   -214.72172   -214.72172 
Loop time of 37.9699 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.275 ns/day, 10.547 hours/ns, 26.337 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.464     | 37.464     | 37.464     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15822    | 0.15822    | 0.15822    |   0.0 |  0.42
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.27158    | 0.27158    | 0.27158    |   0.0 |  0.72
Other   |            | 0.07601    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8948 ave 8948 max 8948 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:  943544 ave 943544 max 943544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943544
Ave neighs/atom = 471.772
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 = 332.520331042663, Press = 2.18793421827009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6593.6587   -6593.6587   -6680.9581   -6680.9581    337.85774    337.85774    155120.92    155120.92   -214.72172   -214.72172 
   10000    -6596.074    -6596.074   -6682.9974   -6682.9974    336.40265    336.40265    155089.56    155089.56   -186.19869   -186.19869 
Loop time of 38.5538 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.241 ns/day, 10.709 hours/ns, 25.938 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.833     | 37.833     | 37.833     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33861    | 0.33861    | 0.33861    |   0.0 |  0.88
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36582    | 0.36582    | 0.36582    |   0.0 |  0.95
Other   |            | 0.01618    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8974 ave 8974 max 8974 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:  943228 ave 943228 max 943228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943228
Ave neighs/atom = 471.614
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 = 332.982651338767, Press = -0.586274201291588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -6596.074    -6596.074   -6682.9974   -6682.9974    336.40265    336.40265    155089.56    155089.56   -186.19869   -186.19869 
   11000   -6596.8433   -6596.8433   -6682.2554   -6682.2554    330.55366    330.55366    154950.18    154950.18    330.75082    330.75082 
Loop time of 37.4464 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.307 ns/day, 10.402 hours/ns, 26.705 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.893     | 36.893     | 36.893     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.286      | 0.286      | 0.286      |   0.0 |  0.76
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2519     | 0.2519     | 0.2519     |   0.0 |  0.67
Other   |            | 0.01541    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8982 ave 8982 max 8982 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:  943274 ave 943274 max 943274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943274
Ave neighs/atom = 471.637
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 = 332.897220812176, Press = 1.35492380306285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6596.8433   -6596.8433   -6682.2554   -6682.2554    330.55366    330.55366    154950.18    154950.18    330.75082    330.75082 
   12000   -6599.8511   -6599.8511   -6684.9625   -6684.9625    329.38978    329.38978    155139.97    155139.97   -503.41183   -503.41183 
Loop time of 35.8587 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.409 ns/day, 9.961 hours/ns, 27.887 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.232     | 35.232     | 35.232     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22673    | 0.22673    | 0.22673    |   0.0 |  0.63
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31404    | 0.31404    | 0.31404    |   0.0 |  0.88
Other   |            | 0.08622    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8950 ave 8950 max 8950 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:  944110 ave 944110 max 944110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944110
Ave neighs/atom = 472.055
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 = 333.035267449973, Press = 0.868930908015027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6599.8511   -6599.8511   -6684.9625   -6684.9625    329.38978    329.38978    155139.97    155139.97   -503.41183   -503.41183 
   13000   -6591.9507   -6591.9507   -6680.1547   -6680.1547    341.35871    341.35871    154983.42    154983.42    362.37364    362.37364 
Loop time of 34.8829 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.477 ns/day, 9.690 hours/ns, 28.667 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.119     | 34.119     | 34.119     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23724    | 0.23724    | 0.23724    |   0.0 |  0.68
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.451      | 0.451      | 0.451      |   0.0 |  1.29
Other   |            | 0.07568    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8992 ave 8992 max 8992 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:  942460 ave 942460 max 942460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942460
Ave neighs/atom = 471.23
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 = 333.047181093378, Press = -1.478187429278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6591.9507   -6591.9507   -6680.1547   -6680.1547    341.35871    341.35871    154983.42    154983.42    362.37364    362.37364 
   14000   -6592.8512   -6592.8512   -6679.7716   -6679.7716    336.39103    336.39103    155108.22    155108.22   -84.734905   -84.734905 
Loop time of 39.5019 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.187 ns/day, 10.973 hours/ns, 25.315 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.934     | 38.934     | 38.934     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23913    | 0.23913    | 0.23913    |   0.0 |  0.61
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28232    | 0.28232    | 0.28232    |   0.0 |  0.71
Other   |            | 0.04656    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8994 ave 8994 max 8994 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:  944160 ave 944160 max 944160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944160
Ave neighs/atom = 472.08
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 = 333.165960762676, Press = 0.427142596990805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6592.8512   -6592.8512   -6679.7716   -6679.7716    336.39103    336.39103    155108.22    155108.22   -84.734905   -84.734905 
   15000   -6601.4272   -6601.4272   -6685.1333   -6685.1333    323.95129    323.95129    155077.11    155077.11    -277.3033    -277.3033 
Loop time of 35.3128 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.618     | 34.618     | 34.618     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25198    | 0.25198    | 0.25198    |   0.0 |  0.71
Output  | 0.00013399 | 0.00013399 | 0.00013399 |   0.0 |  0.00
Modify  | 0.42682    | 0.42682    | 0.42682    |   0.0 |  1.21
Other   |            | 0.01555    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8976 ave 8976 max 8976 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:  943186 ave 943186 max 943186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943186
Ave neighs/atom = 471.593
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 = 332.967446386105, Press = 0.5687132548362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6601.4272   -6601.4272   -6685.1333   -6685.1333    323.95129    323.95129    155077.11    155077.11    -277.3033    -277.3033 
   16000   -6594.5021   -6594.5021   -6679.4109   -6679.4109    328.60552    328.60552    154993.09    154993.09    366.52181    366.52181 
Loop time of 33.3965 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.587 ns/day, 9.277 hours/ns, 29.943 timesteps/s
27.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.747     | 32.747     | 32.747     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26092    | 0.26092    | 0.26092    |   0.0 |  0.78
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35268    | 0.35268    | 0.35268    |   0.0 |  1.06
Other   |            | 0.03549    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8977 ave 8977 max 8977 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:  943836 ave 943836 max 943836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943836
Ave neighs/atom = 471.918
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 = 332.940479383003, Press = 0.216225907453317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6594.5021   -6594.5021   -6679.4109   -6679.4109    328.60552    328.60552    154993.09    154993.09    366.52181    366.52181 
   17000   -6594.3119   -6594.3119   -6680.3069   -6680.3069    332.80939    332.80939    155100.29    155100.29    -77.79065    -77.79065 
Loop time of 32.9267 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.624 ns/day, 9.146 hours/ns, 30.371 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.514     | 32.514     | 32.514     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13836    | 0.13836    | 0.13836    |   0.0 |  0.42
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.21843    | 0.21843    | 0.21843    |   0.0 |  0.66
Other   |            | 0.05578    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8968 ave 8968 max 8968 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:  943924 ave 943924 max 943924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943924
Ave neighs/atom = 471.962
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 = 333.218414585229, Press = 0.309762330618313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6594.3119   -6594.3119   -6680.3069   -6680.3069    332.80939    332.80939    155100.29    155100.29    -77.79065    -77.79065 
   18000   -6594.0034   -6594.0034   -6680.8575   -6680.8575    336.13417    336.13417    155193.17    155193.17   -431.30247   -431.30247 
Loop time of 31.2158 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.581     | 30.581     | 30.581     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23604    | 0.23604    | 0.23604    |   0.0 |  0.76
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33339    | 0.33339    | 0.33339    |   0.0 |  1.07
Other   |            | 0.06578    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8978 ave 8978 max 8978 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:  942968 ave 942968 max 942968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942968
Ave neighs/atom = 471.484
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 = 333.186874575322, Press = -1.22135752819659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6594.0034   -6594.0034   -6680.8575   -6680.8575    336.13417    336.13417    155193.17    155193.17   -431.30247   -431.30247 
   19000   -6599.3182   -6599.3182    -6681.071    -6681.071    316.39187    316.39187    154991.69    154991.69    246.88173    246.88173 
Loop time of 29.9804 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.882 ns/day, 8.328 hours/ns, 33.355 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.536     | 29.536     | 29.536     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17856    | 0.17856    | 0.17856    |   0.0 |  0.60
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24998    | 0.24998    | 0.24998    |   0.0 |  0.83
Other   |            | 0.01535    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8962 ave 8962 max 8962 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:  943096 ave 943096 max 943096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943096
Ave neighs/atom = 471.548
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 = 333.0828563423, Press = 1.24692060984265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6599.3182   -6599.3182    -6681.071    -6681.071    316.39187    316.39187    154991.69    154991.69    246.88173    246.88173 
   20000   -6594.3264   -6594.3264   -6679.2274   -6679.2274    328.57575    328.57575    155032.43    155032.43    175.76407    175.76407 
Loop time of 31.2224 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.767 ns/day, 8.673 hours/ns, 32.028 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.637     | 30.637     | 30.637     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22835    | 0.22835    | 0.22835    |   0.0 |  0.73
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29031    | 0.29031    | 0.29031    |   0.0 |  0.93
Other   |            | 0.06635    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8981 ave 8981 max 8981 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:  943580 ave 943580 max 943580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943580
Ave neighs/atom = 471.79
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 = 332.916897832119, Press = -0.048613155511671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6594.3264   -6594.3264   -6679.2274   -6679.2274    328.57575    328.57575    155032.43    155032.43    175.76407    175.76407 
   21000   -6593.3277   -6593.3277   -6681.5775   -6681.5775    341.53578    341.53578    155070.04    155070.04   -7.6282006   -7.6282006 
Loop time of 30.368 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.845 ns/day, 8.436 hours/ns, 32.929 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.905     | 29.905     | 29.905     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21117    | 0.21117    | 0.21117    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19484    | 0.19484    | 0.19484    |   0.0 |  0.64
Other   |            | 0.05683    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8948 ave 8948 max 8948 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:  943904 ave 943904 max 943904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943904
Ave neighs/atom = 471.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.936911673518, Press = 0.0813015399450331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6593.3277   -6593.3277   -6681.5775   -6681.5775    341.53578    341.53578    155070.04    155070.04   -7.6282006   -7.6282006 
   22000   -6599.5034   -6599.5034   -6683.7149   -6683.7149    325.90734    325.90734    155178.16    155178.16   -584.59662   -584.59662 
Loop time of 30.6216 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.822 ns/day, 8.506 hours/ns, 32.657 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.208     | 30.208     | 30.208     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15586    | 0.15586    | 0.15586    |   0.0 |  0.51
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24201    | 0.24201    | 0.24201    |   0.0 |  0.79
Other   |            | 0.01548    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8942 ave 8942 max 8942 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:  943346 ave 943346 max 943346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943346
Ave neighs/atom = 471.673
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 = 332.989912920628, Press = -0.440607774299417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6599.5034   -6599.5034   -6683.7149   -6683.7149    325.90734    325.90734    155178.16    155178.16   -584.59662   -584.59662 
   23000   -6593.3199   -6593.3199    -6683.842    -6683.842    350.32977    350.32977    154850.14    154850.14    669.01633    669.01633 
Loop time of 28.2094 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.063 ns/day, 7.836 hours/ns, 35.449 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.638     | 27.638     | 27.638     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20571    | 0.20571    | 0.20571    |   0.0 |  0.73
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35041    | 0.35041    | 0.35041    |   0.0 |  1.24
Other   |            | 0.01536    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8960 ave 8960 max 8960 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:  942912 ave 942912 max 942912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942912
Ave neighs/atom = 471.456
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 = 332.903076204916, Press = 1.13272231682262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6593.3199   -6593.3199    -6683.842    -6683.842    350.32977    350.32977    154850.14    154850.14    669.01633    669.01633 
   24000   -6597.9407   -6597.9407   -6683.9844   -6683.9844    332.99802    332.99802    154985.68    154985.68    135.27734    135.27734 
Loop time of 28.8779 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.629 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.348     | 28.348     | 28.348     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18537    | 0.18537    | 0.18537    |   0.0 |  0.64
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.3092     | 0.3092     | 0.3092     |   0.0 |  1.07
Other   |            | 0.03541    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8974 ave 8974 max 8974 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:  945046 ave 945046 max 945046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945046
Ave neighs/atom = 472.523
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 = 332.784447027715, Press = -0.124284591181731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6597.9407   -6597.9407   -6683.9844   -6683.9844    332.99802    332.99802    154985.68    154985.68    135.27734    135.27734 
   25000   -6596.1816   -6596.1816   -6680.7921   -6680.7921    327.45121    327.45121    155117.21    155117.21   -138.05398   -138.05398 
Loop time of 28.7009 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.010 ns/day, 7.972 hours/ns, 34.842 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.354     | 28.354     | 28.354     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18554    | 0.18554    | 0.18554    |   0.0 |  0.65
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14597    | 0.14597    | 0.14597    |   0.0 |  0.51
Other   |            | 0.01548    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8965 ave 8965 max 8965 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:  943908 ave 943908 max 943908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943908
Ave neighs/atom = 471.954
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 = 332.701717812118, Press = 0.196220198594732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6596.1816   -6596.1816   -6680.7921   -6680.7921    327.45121    327.45121    155117.21    155117.21   -138.05398   -138.05398 
   26000   -6596.8432   -6596.8432   -6681.4796   -6681.4796    327.55175    327.55175    155067.59    155067.59    -61.80916    -61.80916 
Loop time of 27.6337 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.127 ns/day, 7.676 hours/ns, 36.188 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.965     | 26.965     | 26.965     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29497    | 0.29497    | 0.29497    |   0.0 |  1.07
Output  | 0.00022006 | 0.00022006 | 0.00022006 |   0.0 |  0.00
Modify  | 0.30984    | 0.30984    | 0.30984    |   0.0 |  1.12
Other   |            | 0.06354    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8972 ave 8972 max 8972 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:  942552 ave 942552 max 942552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942552
Ave neighs/atom = 471.276
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 = 332.804506712175, Press = -0.288137682605235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6596.8432   -6596.8432   -6681.4796   -6681.4796    327.55175    327.55175    155067.59    155067.59    -61.80916    -61.80916 
   27000    -6592.507    -6592.507   -6678.5138   -6678.5138    332.85524    332.85524    154982.72    154982.72    427.41182    427.41182 
Loop time of 27.7473 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.708 hours/ns, 36.040 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.349     | 27.349     | 27.349     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16504    | 0.16504    | 0.16504    |   0.0 |  0.59
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.21757    | 0.21757    | 0.21757    |   0.0 |  0.78
Other   |            | 0.01532    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8948 ave 8948 max 8948 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:  943402 ave 943402 max 943402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943402
Ave neighs/atom = 471.701
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 = 332.912615907339, Press = 0.180884950000074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -6592.507    -6592.507   -6678.5138   -6678.5138    332.85524    332.85524    154982.72    154982.72    427.41182    427.41182 
   28000    -6595.045    -6595.045   -6681.2208   -6681.2208    333.50934    333.50934    155384.03    155384.03   -1147.9353   -1147.9353 
Loop time of 27.3857 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.155 ns/day, 7.607 hours/ns, 36.515 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.881     | 26.881     | 26.881     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20732    | 0.20732    | 0.20732    |   0.0 |  0.76
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27265    | 0.27265    | 0.27265    |   0.0 |  1.00
Other   |            | 0.02463    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8990 ave 8990 max 8990 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:  943964 ave 943964 max 943964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943964
Ave neighs/atom = 471.982
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 = 333.056813731759, Press = 0.245705046067339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -6595.045    -6595.045   -6681.2208   -6681.2208    333.50934    333.50934    155384.03    155384.03   -1147.9353   -1147.9353 
   29000   -6599.1686   -6599.1686   -6683.9382   -6683.9382    328.06705    328.06705    155011.65    155011.65    12.689891    12.689891 
Loop time of 30.5845 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.011     | 30.011     | 30.011     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19611    | 0.19611    | 0.19611    |   0.0 |  0.64
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24143    | 0.24143    | 0.24143    |   0.0 |  0.79
Other   |            | 0.1361     |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8928 ave 8928 max 8928 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:  941438 ave 941438 max 941438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941438
Ave neighs/atom = 470.719
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 = 333.047009010543, Press = -0.352704708664811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -6599.1686   -6599.1686   -6683.9382   -6683.9382    328.06705    328.06705    155011.65    155011.65    12.689891    12.689891 
   30000   -6589.5749   -6589.5749   -6679.2517   -6679.2517    347.05835    347.05835    155021.55    155021.55    299.78992    299.78992 
Loop time of 28.5572 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.026 ns/day, 7.933 hours/ns, 35.017 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.912     | 27.912     | 27.912     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20618    | 0.20618    | 0.20618    |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.37302    | 0.37302    | 0.37302    |   0.0 |  1.31
Other   |            | 0.06553    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8987 ave 8987 max 8987 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:  944256 ave 944256 max 944256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944256
Ave neighs/atom = 472.128
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 = 333.063968459189, Press = 0.631689445413328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -6589.5749   -6589.5749   -6679.2517   -6679.2517    347.05835    347.05835    155021.55    155021.55    299.78992    299.78992 
   31000   -6596.1557   -6596.1557   -6682.8374   -6682.8374    335.46717    335.46717    155208.64    155208.64   -609.44522   -609.44522 
Loop time of 26.5634 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.253 ns/day, 7.379 hours/ns, 37.646 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.168     | 26.168     | 26.168     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16547    | 0.16547    | 0.16547    |   0.0 |  0.62
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21446    | 0.21446    | 0.21446    |   0.0 |  0.81
Other   |            | 0.0152     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8979 ave 8979 max 8979 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:  943528 ave 943528 max 943528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943528
Ave neighs/atom = 471.764
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
155058.820120764

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0