# 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 3.6148132324218762*${_u_distance}
variable latticeconst_converted equal 3.6148132324218762*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61481323242188
Lattice spacing in x,y,z = 3.61481 3.61481 3.61481
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1481 36.1481 36.1481)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000472069 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47234.3115910894    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47234.3115910894/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47234.3115910894/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47234.3115910894/(1*1*${_u_distance})
variable      V0_metal equal 47234.3115910894/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47234.3115910894*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47234.3115910894 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 11.0375
  ghost atom cutoff = 11.0375
  binsize = 5.51875, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.0375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14028.358   -14028.358   -14159.214   -14159.214       253.15       253.15    47234.312    47234.312    2959.0883    2959.0883 
    1000    -13885.17    -13885.17   -14028.941   -14028.941    278.13377    278.13377    47533.252    47533.252    948.50817    948.50817 
Loop time of 117.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.674 hours/ns, 8.502 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    | 116.79     | 116.79     | 116.79     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30195    | 0.30195    | 0.30195    |   0.0 |  0.26
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.45261    | 0.45261    | 0.45261    |   0.0 |  0.38
Other   |            | 0.08465    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  1.832e+06 ave 1.832e+06 max 1.832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832000
Ave neighs/atom = 458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13885.17    -13885.17   -14028.941   -14028.941    278.13377    278.13377    47533.252    47533.252    948.50817    948.50817 
    2000   -13898.047   -13898.047   -14026.548   -14026.548    248.59294    248.59294    47527.364    47527.364    553.51442    553.51442 
Loop time of 122.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.113 hours/ns, 8.143 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    | 122.06     | 122.06     | 122.06     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28567    | 0.28567    | 0.28567    |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39863    | 0.39863    | 0.39863    |   0.0 |  0.32
Other   |            | 0.06476    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13953 ave 13953 max 13953 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:  1.85729e+06 ave 1.85729e+06 max 1.85729e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857290
Ave neighs/atom = 464.322
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13898.047   -13898.047   -14026.548   -14026.548    248.59294    248.59294    47527.364    47527.364    553.51442    553.51442 
    3000   -13892.429   -13892.429   -14024.084   -14024.084    254.69585    254.69585    47587.879    47587.879   -854.58545   -854.58545 
Loop time of 111.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.940 hours/ns, 8.978 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.55     | 110.55     | 110.55     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1846     | 0.1846     | 0.1846     |   0.0 |  0.17
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.58022    | 0.58022    | 0.58022    |   0.0 |  0.52
Other   |            | 0.06506    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13929 ave 13929 max 13929 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:  1.85891e+06 ave 1.85891e+06 max 1.85891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858908
Ave neighs/atom = 464.727
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13892.429   -13892.429   -14024.084   -14024.084    254.69585    254.69585    47587.879    47587.879   -854.58545   -854.58545 
    4000    -13896.03    -13896.03   -14027.813   -14027.813    254.94285    254.94285    47589.938    47589.938    -1160.658    -1160.658 
Loop time of 92.2717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.936 ns/day, 25.631 hours/ns, 10.838 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.803     | 91.803     | 91.803     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12376    | 0.12376    | 0.12376    |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32067    | 0.32067    | 0.32067    |   0.0 |  0.35
Other   |            | 0.02455    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13887 ave 13887 max 13887 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:  1.85601e+06 ave 1.85601e+06 max 1.85601e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856006
Ave neighs/atom = 464.002
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13896.03    -13896.03   -14027.813   -14027.813    254.94285    254.94285    47589.938    47589.938    -1160.658    -1160.658 
    5000   -13892.994   -13892.994   -14023.443   -14023.443     252.3617     252.3617    47586.804    47586.804   -699.73018   -699.73018 
Loop time of 84.6879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.524 hours/ns, 11.808 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.235     | 84.235     | 84.235     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30294    | 0.30294    | 0.30294    |   0.0 |  0.36
Other   |            | 0.04503    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13916 ave 13916 max 13916 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:  1.85631e+06 ave 1.85631e+06 max 1.85631e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856314
Ave neighs/atom = 464.079
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 = 254.664404467801, Press = 314.447927226663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13892.994   -13892.994   -14023.443   -14023.443     252.3617     252.3617    47586.804    47586.804   -699.73018   -699.73018 
    6000   -13896.094   -13896.094   -14026.548   -14026.548    252.37171    252.37171     47545.62     47545.62    218.24419    218.24419 
Loop time of 92.2884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.936 ns/day, 25.636 hours/ns, 10.836 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.687     | 91.687     | 91.687     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20984    | 0.20984    | 0.20984    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36707    | 0.36707    | 0.36707    |   0.0 |  0.40
Other   |            | 0.02428    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13921 ave 13921 max 13921 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:  1.85575e+06 ave 1.85575e+06 max 1.85575e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1855750
Ave neighs/atom = 463.938
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 = 253.301905176649, Press = 48.4537293370285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13896.094   -13896.094   -14026.548   -14026.548    252.37171    252.37171     47545.62     47545.62    218.24419    218.24419 
    7000   -13891.523   -13891.523     -14023.6     -14023.6    255.51238    255.51238    47483.331    47483.331    2106.4812    2106.4812 
Loop time of 92.6533 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.933 ns/day, 25.737 hours/ns, 10.793 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    | 92.138     | 92.138     | 92.138     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24542    | 0.24542    | 0.24542    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24071    | 0.24071    | 0.24071    |   0.0 |  0.26
Other   |            | 0.02935    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13918 ave 13918 max 13918 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:  1.85804e+06 ave 1.85804e+06 max 1.85804e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858044
Ave neighs/atom = 464.511
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 = 253.185296080455, Press = 23.7138963036428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13891.523   -13891.523     -14023.6     -14023.6    255.51238    255.51238    47483.331    47483.331    2106.4812    2106.4812 
    8000    -13897.72    -13897.72   -14026.556   -14026.556    249.24191    249.24191      47490.1      47490.1    1731.6943    1731.6943 
Loop time of 77.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.592 hours/ns, 12.865 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.325     | 77.325     | 77.325     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17955    | 0.17955    | 0.17955    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18219    | 0.18219    | 0.18219    |   0.0 |  0.23
Other   |            | 0.0442     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13934 ave 13934 max 13934 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:  1.8629e+06 ave 1.8629e+06 max 1.8629e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1862896
Ave neighs/atom = 465.724
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 = 253.175911699887, Press = -1.84018438215914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13897.72    -13897.72   -14026.556   -14026.556    249.24191    249.24191      47490.1      47490.1    1731.6943    1731.6943 
    9000    -13893.27    -13893.27   -14027.329   -14027.329    259.34503    259.34503    47563.433    47563.433   -209.24246   -209.24246 
Loop time of 82.7514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.044 ns/day, 22.986 hours/ns, 12.084 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.264     | 82.264     | 82.264     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18226    | 0.18226    | 0.18226    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28086    | 0.28086    | 0.28086    |   0.0 |  0.34
Other   |            | 0.02415    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13926 ave 13926 max 13926 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:  1.86059e+06 ave 1.86059e+06 max 1.86059e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1860590
Ave neighs/atom = 465.147
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 = 253.309245744134, Press = -1.5988454322935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13893.27    -13893.27   -14027.329   -14027.329    259.34503    259.34503    47563.433    47563.433   -209.24246   -209.24246 
   10000   -13893.476   -13893.476    -14027.12    -14027.12    258.54324    258.54324     47587.81     47587.81     -846.708     -846.708 
Loop time of 91.0471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.291 hours/ns, 10.983 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.562     | 90.562     | 90.562     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18156    | 0.18156    | 0.18156    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28012    | 0.28012    | 0.28012    |   0.0 |  0.31
Other   |            | 0.02392    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13921 ave 13921 max 13921 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:  1.85694e+06 ave 1.85694e+06 max 1.85694e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856944
Ave neighs/atom = 464.236
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 = 253.140142823303, Press = 2.31219456859438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13893.476   -13893.476    -14027.12    -14027.12    258.54324    258.54324     47587.81     47587.81     -846.708     -846.708 
   11000   -13894.583   -13894.583   -14024.948   -14024.948    252.19914    252.19914    47584.965    47584.965   -746.17511   -746.17511 
Loop time of 91.0907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.303 hours/ns, 10.978 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.505     | 90.505     | 90.505     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22148    | 0.22148    | 0.22148    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33968    | 0.33968    | 0.33968    |   0.0 |  0.37
Other   |            | 0.02411    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13924 ave 13924 max 13924 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:  1.85534e+06 ave 1.85534e+06 max 1.85534e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1855344
Ave neighs/atom = 463.836
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 = 253.212186039578, Press = 4.90432635200875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13894.583   -13894.583   -14024.948   -14024.948    252.19914    252.19914    47584.965    47584.965   -746.17511   -746.17511 
   12000    -13894.86    -13894.86   -14025.003   -14025.003    251.77041    251.77041    47555.029    47555.029    -89.04028    -89.04028 
Loop time of 90.4984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.955 ns/day, 25.138 hours/ns, 11.050 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.074     | 90.074     | 90.074     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12146    | 0.12146    | 0.12146    |   0.0 |  0.13
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23929    | 0.23929    | 0.23929    |   0.0 |  0.26
Other   |            | 0.06391    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13899 ave 13899 max 13899 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:  1.85686e+06 ave 1.85686e+06 max 1.85686e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856862
Ave neighs/atom = 464.216
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 = 253.324066556843, Press = 7.86376871041219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13894.86    -13894.86   -14025.003   -14025.003    251.77041    251.77041    47555.029    47555.029    -89.04028    -89.04028 
   13000   -13891.693   -13891.693   -14024.699   -14024.699    257.30964    257.30964     47484.61     47484.61    2025.0615    2025.0615 
Loop time of 83.5308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.203 hours/ns, 11.972 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.055     | 83.055     | 83.055     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18186    | 0.18186    | 0.18186    |   0.0 |  0.22
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.2703     | 0.2703     | 0.2703     |   0.0 |  0.32
Other   |            | 0.02392    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13926 ave 13926 max 13926 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:  1.85854e+06 ave 1.85854e+06 max 1.85854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858542
Ave neighs/atom = 464.635
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 = 253.347623327977, Press = 7.82998829541914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13891.693   -13891.693   -14024.699   -14024.699    257.30964    257.30964     47484.61     47484.61    2025.0615    2025.0615 
   14000   -13895.278   -13895.278   -14025.244   -14025.244    251.42725    251.42725    47489.278    47489.278    1934.6269    1934.6269 
Loop time of 93.4104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.925 ns/day, 25.947 hours/ns, 10.705 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.899     | 92.899     | 92.899     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16154    | 0.16154    | 0.16154    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30537    | 0.30537    | 0.30537    |   0.0 |  0.33
Other   |            | 0.04404    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13900 ave 13900 max 13900 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:  1.86162e+06 ave 1.86162e+06 max 1.86162e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1861622
Ave neighs/atom = 465.406
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 = 253.365665997076, Press = 0.759817111935028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13895.278   -13895.278   -14025.244   -14025.244    251.42725    251.42725    47489.278    47489.278    1934.6269    1934.6269 
   15000   -13890.031   -13890.031   -14019.539   -14019.539    250.54095    250.54095    47551.136    47551.136     423.0755     423.0755 
Loop time of 101.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.848 ns/day, 28.293 hours/ns, 9.818 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.23     | 101.23     | 101.23     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22109    | 0.22109    | 0.22109    |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31777    | 0.31777    | 0.31777    |   0.0 |  0.31
Other   |            | 0.08393    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13906 ave 13906 max 13906 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:  1.86073e+06 ave 1.86073e+06 max 1.86073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1860730
Ave neighs/atom = 465.183
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 = 253.433680029489, Press = -0.334248234884556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13890.031   -13890.031   -14019.539   -14019.539    250.54095    250.54095    47551.136    47551.136     423.0755     423.0755 
   16000   -13896.723   -13896.723   -14025.884   -14025.884    249.87039    249.87039    47579.073    47579.073   -677.30911   -677.30911 
Loop time of 106.021 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.450 hours/ns, 9.432 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.36     | 105.36     | 105.36     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1815     | 0.1815     | 0.1815     |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41843    | 0.41843    | 0.41843    |   0.0 |  0.39
Other   |            | 0.05691    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13909 ave 13909 max 13909 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:  1.85929e+06 ave 1.85929e+06 max 1.85929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1859288
Ave neighs/atom = 464.822
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 = 253.427481216725, Press = -0.39359464880687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13896.723   -13896.723   -14025.884   -14025.884    249.87039    249.87039    47579.073    47579.073   -677.30911   -677.30911 
   17000   -13897.574   -13897.574   -14026.696   -14026.696    249.79426    249.79426    47601.167    47601.167   -1400.1961   -1400.1961 
Loop time of 117.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.736 ns/day, 32.630 hours/ns, 8.513 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    | 116.72     | 116.72     | 116.72     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30114    | 0.30114    | 0.30114    |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37798    | 0.37798    | 0.37798    |   0.0 |  0.32
Other   |            | 0.06396    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13933 ave 13933 max 13933 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:  1.85644e+06 ave 1.85644e+06 max 1.85644e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856442
Ave neighs/atom = 464.111
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 = 253.415810820358, Press = 1.69158838514941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13897.574   -13897.574   -14026.696   -14026.696    249.79426    249.79426    47601.167    47601.167   -1400.1961   -1400.1961 
   18000   -13894.078   -13894.078   -14023.635   -14023.635    250.63652    250.63652    47586.382    47586.382   -752.10591   -752.10591 
Loop time of 115.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.174 hours/ns, 8.634 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.24     | 115.24     | 115.24     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18056    | 0.18056    | 0.18056    |   0.0 |  0.16
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3774     | 0.3774     | 0.3774     |   0.0 |  0.33
Other   |            | 0.02377    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13932 ave 13932 max 13932 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:  1.85639e+06 ave 1.85639e+06 max 1.85639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856392
Ave neighs/atom = 464.098
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 = 253.364185173815, Press = 4.47029437368432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13894.078   -13894.078   -14023.635   -14023.635    250.63652    250.63652    47586.382    47586.382   -752.10591   -752.10591 
   19000   -13893.698   -13893.698   -14022.857   -14022.857    249.86677    249.86677    47536.175    47536.175    642.86631    642.86631 
Loop time of 113.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.532 hours/ns, 8.809 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    | 112.96     | 112.96     | 112.96     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20128    | 0.20128    | 0.20128    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3079     | 0.3079     | 0.3079     |   0.0 |  0.27
Other   |            | 0.04377    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13898 ave 13898 max 13898 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:  1.85652e+06 ave 1.85652e+06 max 1.85652e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856520
Ave neighs/atom = 464.13
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 = 253.352474695154, Press = 4.41146308727214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13893.698   -13893.698   -14022.857   -14022.857    249.86677    249.86677    47536.175    47536.175    642.86631    642.86631 
   20000   -13900.877   -13900.877   -14028.571   -14028.571    247.03225    247.03225    47501.806    47501.806    1258.6786    1258.6786 
Loop time of 113.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.548 hours/ns, 8.805 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    | 112.88     | 112.88     | 112.88     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24146    | 0.24146    | 0.24146    |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40824    | 0.40824    | 0.40824    |   0.0 |  0.36
Other   |            | 0.04386    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13908 ave 13908 max 13908 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:  1.8597e+06 ave 1.8597e+06 max 1.8597e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1859696
Ave neighs/atom = 464.924
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 = 253.332453883651, Press = 1.78945275225817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13900.877   -13900.877   -14028.571   -14028.571    247.03225    247.03225    47501.806    47501.806    1258.6786    1258.6786 
   21000   -13892.236   -13892.236   -14026.534   -14026.534    259.80803    259.80803    47539.206    47539.206    372.56515    372.56515 
Loop time of 112.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.768 ns/day, 31.248 hours/ns, 8.889 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.94     | 111.94     | 111.94     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19088    | 0.19088    | 0.19088    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29779    | 0.29779    | 0.29779    |   0.0 |  0.26
Other   |            | 0.06382    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13916 ave 13916 max 13916 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:  1.86028e+06 ave 1.86028e+06 max 1.86028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1860278
Ave neighs/atom = 465.07
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 = 253.251882698145, Press = 0.351919588173144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13892.236   -13892.236   -14026.534   -14026.534    259.80803    259.80803    47539.206    47539.206    372.56515    372.56515 
   22000   -13895.526   -13895.526   -14024.901   -14024.901    250.28439    250.28439    47558.775    47558.775   -125.70025   -125.70025 
Loop time of 116.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.301 hours/ns, 8.600 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.49     | 115.49     | 115.49     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3015     | 0.3015     | 0.3015     |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39808    | 0.39808    | 0.39808    |   0.0 |  0.34
Other   |            | 0.09427    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13921 ave 13921 max 13921 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:  1.85927e+06 ave 1.85927e+06 max 1.85927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1859274
Ave neighs/atom = 464.818
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 = 253.277023156533, Press = 0.44132011629893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13895.526   -13895.526   -14024.901   -14024.901    250.28439    250.28439    47558.775    47558.775   -125.70025   -125.70025 
   23000   -13892.094   -13892.094   -14024.546   -14024.546    256.23772    256.23772    47577.726    47577.726   -430.68841   -430.68841 
Loop time of 110.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.770 hours/ns, 9.027 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    | 110.02     | 110.02     | 110.02     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26116    | 0.26116    | 0.26116    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40828    | 0.40828    | 0.40828    |   0.0 |  0.37
Other   |            | 0.08388    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13927 ave 13927 max 13927 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:  1.8581e+06 ave 1.8581e+06 max 1.8581e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858096
Ave neighs/atom = 464.524
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.358369381402, Press = 1.26305373896395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13892.094   -13892.094   -14024.546   -14024.546    256.23772    256.23772    47577.726    47577.726   -430.68841   -430.68841 
   24000    -13892.35    -13892.35    -14025.24    -14025.24    257.08531    257.08531    47565.086    47565.086   -198.53749   -198.53749 
Loop time of 106.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.646 hours/ns, 9.370 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.13     | 106.13     | 106.13     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18123    | 0.18123    | 0.18123    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3183     | 0.3183     | 0.3183     |   0.0 |  0.30
Other   |            | 0.09411    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13894 ave 13894 max 13894 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:  1.85667e+06 ave 1.85667e+06 max 1.85667e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1856672
Ave neighs/atom = 464.168
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 = 253.372362633832, Press = 1.4752543359223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13892.35    -13892.35    -14025.24    -14025.24    257.08531    257.08531    47565.086    47565.086   -198.53749   -198.53749 
   25000   -13901.012   -13901.012    -14030.63    -14030.63    250.75618    250.75618    47546.063    47546.063   -33.856018   -33.856018 
Loop time of 108.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.047 hours/ns, 9.245 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.57     | 107.57     | 107.57     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24612    | 0.24612    | 0.24612    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30774    | 0.30774    | 0.30774    |   0.0 |  0.28
Other   |            | 0.0439     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13892 ave 13892 max 13892 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:  1.85755e+06 ave 1.85755e+06 max 1.85755e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857554
Ave neighs/atom = 464.389
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 = 253.297181048968, Press = 1.23180597383418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13901.012   -13901.012    -14030.63    -14030.63    250.75618    250.75618    47546.063    47546.063   -33.856018   -33.856018 
   26000   -13893.092   -13893.092   -14025.686   -14025.686    256.51165    256.51165    47567.803    47567.803   -300.11425   -300.11425 
Loop time of 107.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.947 hours/ns, 9.276 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.15     | 107.15     | 107.15     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16102    | 0.16102    | 0.16102    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41872    | 0.41872    | 0.41872    |   0.0 |  0.39
Other   |            | 0.08403    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13900 ave 13900 max 13900 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:  1.85788e+06 ave 1.85788e+06 max 1.85788e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857876
Ave neighs/atom = 464.469
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.31562286165, Press = 0.886908606591602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13893.092   -13893.092   -14025.686   -14025.686    256.51165    256.51165    47567.803    47567.803   -300.11425   -300.11425 
   27000    -13894.56    -13894.56   -14025.159   -14025.159    252.65255    252.65255     47552.55     47552.55    18.814312    18.814312 
Loop time of 107.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.918 hours/ns, 9.285 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.12     | 107.12     | 107.12     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18065    | 0.18065    | 0.18065    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33826    | 0.33826    | 0.33826    |   0.0 |  0.31
Other   |            | 0.06388    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13917 ave 13917 max 13917 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:  1.8573e+06 ave 1.8573e+06 max 1.8573e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1857300
Ave neighs/atom = 464.325
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 = 253.29580095794, Press = 1.14479734837402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13894.56    -13894.56   -14025.159   -14025.159    252.65255    252.65255     47552.55     47552.55    18.814312    18.814312 
   28000   -13893.295   -13893.295   -14024.177   -14024.177    253.20122    253.20122    47549.977    47549.977    285.88088    285.88088 
Loop time of 108.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.221 hours/ns, 9.192 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.23     | 108.23     | 108.23     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20907    | 0.20907    | 0.20907    |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32878    | 0.32878    | 0.32878    |   0.0 |  0.30
Other   |            | 0.02792    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13924 ave 13924 max 13924 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:  1.85862e+06 ave 1.85862e+06 max 1.85862e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858624
Ave neighs/atom = 464.656
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 = 253.333741870413, Press = 0.672113615387818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13893.295   -13893.295   -14024.177   -14024.177    253.20122    253.20122    47549.977    47549.977    285.88088    285.88088 
   29000   -13893.166   -13893.166    -14023.86    -14023.86    252.83781    252.83781     47550.83     47550.83    186.02927    186.02927 
Loop time of 103.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.612 hours/ns, 9.708 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.56     | 102.56     | 102.56     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10104    | 0.10104    | 0.10104    |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30201    | 0.30201    | 0.30201    |   0.0 |  0.29
Other   |            | 0.04403    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13931 ave 13931 max 13931 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:  1.85803e+06 ave 1.85803e+06 max 1.85803e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858032
Ave neighs/atom = 464.508
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 = 253.324772610085, Press = 0.268001787148371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13893.166   -13893.166    -14023.86    -14023.86    252.83781    252.83781     47550.83     47550.83    186.02927    186.02927 
   30000   -13892.373   -13892.373   -14024.482   -14024.482    255.57248    255.57248    47591.814    47591.814   -925.92015   -925.92015 
Loop time of 99.6291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.675 hours/ns, 10.037 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.107     | 99.107     | 99.107     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13925    | 0.13925    | 0.13925    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32873    | 0.32873    | 0.32873    |   0.0 |  0.33
Other   |            | 0.05378    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13892 ave 13892 max 13892 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:  1.85889e+06 ave 1.85889e+06 max 1.85889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1858890
Ave neighs/atom = 464.723
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47556.0620970649

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0