# 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 3.638568460941315*${_u_distance}
variable latticeconst_converted equal 3.638568460941315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63856846094132
Lattice spacing in x,y,z = 3.63857 3.63857 3.63857
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3857 36.3857 36.3857)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463009 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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_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 48171.6644157312    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*1*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48171.6644157312*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48171.6644157312 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13495.794   -13495.794    -13626.65    -13626.65       253.15       253.15    48171.664    48171.664    2901.4222    2901.4222 
    1000   -13356.034   -13356.034   -13488.878   -13488.878    256.99548    256.99548    48339.357    48339.357   -1212.0616   -1212.0616 
Loop time of 64.6325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.953 hours/ns, 15.472 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.008     | 64.008     | 64.008     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13814    | 0.13814    | 0.13814    |   0.0 |  0.21
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.44315    | 0.44315    | 0.44315    |   0.0 |  0.69
Other   |            | 0.04285    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13356.034   -13356.034   -13488.878   -13488.878    256.99548    256.99548    48339.357    48339.357   -1212.0616   -1212.0616 
    2000   -13367.426   -13367.426   -13493.562   -13493.562    244.01937    244.01937    48307.207    48307.207     -595.875     -595.875 
Loop time of 65.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.157 hours/ns, 15.299 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.748     | 64.748     | 64.748     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17145    | 0.17145    | 0.17145    |   0.0 |  0.26
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36152    | 0.36152    | 0.36152    |   0.0 |  0.55
Other   |            | 0.08284    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27962e+06 ave 1.27962e+06 max 1.27962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279624
Ave neighs/atom = 319.906
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13367.426   -13367.426   -13493.562   -13493.562    244.01937    244.01937    48307.207    48307.207     -595.875     -595.875 
    3000   -13360.501   -13360.501   -13491.028   -13491.028    252.51401    252.51401    48291.336    48291.336   -113.50144   -113.50144 
Loop time of 64.3511 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.343 ns/day, 17.875 hours/ns, 15.540 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.679     | 63.679     | 63.679     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20813    | 0.20813    | 0.20813    |   0.0 |  0.32
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.36152    | 0.36152    | 0.36152    |   0.0 |  0.56
Other   |            | 0.1027     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279750
Ave neighs/atom = 319.938
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13360.501   -13360.501   -13491.028   -13491.028    252.51401    252.51401    48291.336    48291.336   -113.50144   -113.50144 
    4000   -13362.104   -13362.104   -13491.656   -13491.656    250.62664    250.62664    48280.535    48280.535    236.26669    236.26669 
Loop time of 59.9812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.318     | 59.318     | 59.318     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18876    | 0.18876    | 0.18876    |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43187    | 0.43187    | 0.43187    |   0.0 |  0.72
Other   |            | 0.04298    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279694
Ave neighs/atom = 319.923
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13362.104   -13362.104   -13491.656   -13491.656    250.62664    250.62664    48280.535    48280.535    236.26669    236.26669 
    5000   -13363.265   -13363.265   -13494.046   -13494.046    253.00329    253.00329    48258.077    48258.077    901.78734    901.78734 
Loop time of 56.4566 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.682 hours/ns, 17.713 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.965     | 55.965     | 55.965     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14829    | 0.14829    | 0.14829    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30036    | 0.30036    | 0.30036    |   0.0 |  0.53
Other   |            | 0.04248    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27979e+06 ave 1.27979e+06 max 1.27979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279788
Ave neighs/atom = 319.947
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 = 252.558322636586, Press = -103.701123875644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13363.265   -13363.265   -13494.046   -13494.046    253.00329    253.00329    48258.077    48258.077    901.78734    901.78734 
    6000   -13360.995   -13360.995   -13494.913   -13494.913    259.07311    259.07311    48270.853    48270.853    410.86853    410.86853 
Loop time of 56.5308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.528 ns/day, 15.703 hours/ns, 17.689 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    | 55.974     | 55.974     | 55.974     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18879    | 0.18879    | 0.18879    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32488    | 0.32488    | 0.32488    |   0.0 |  0.57
Other   |            | 0.04269    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27981e+06 ave 1.27981e+06 max 1.27981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279810
Ave neighs/atom = 319.952
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 = 252.974321733199, Press = 1.8743457674506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13360.995   -13360.995   -13494.913   -13494.913    259.07311    259.07311    48270.853    48270.853    410.86853    410.86853 
    7000   -13363.418   -13363.418   -13494.644   -13494.644    253.86554    253.86554    48265.244    48265.244    713.02155    713.02155 
Loop time of 56.7845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.522 ns/day, 15.773 hours/ns, 17.610 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    | 56.212     | 56.212     | 56.212     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14849    | 0.14849    | 0.14849    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38101    | 0.38101    | 0.38101    |   0.0 |  0.67
Other   |            | 0.0429     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27983e+06 ave 1.27983e+06 max 1.27983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279830
Ave neighs/atom = 319.957
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 = 253.12375303413, Press = 4.1661593164954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13363.418   -13363.418   -13494.644   -13494.644    253.86554    253.86554    48265.244    48265.244    713.02155    713.02155 
    8000   -13360.604   -13360.604   -13489.973   -13489.973    250.27495    250.27495    48282.118    48282.118    351.80424    351.80424 
Loop time of 60.1082 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.437 ns/day, 16.697 hours/ns, 16.637 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.5       | 59.5       | 59.5       |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087748   | 0.087748   | 0.087748   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4579     | 0.4579     | 0.4579     |   0.0 |  0.76
Other   |            | 0.06266    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2798e+06 ave 1.2798e+06 max 1.2798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279804
Ave neighs/atom = 319.951
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 = 253.13175217052, Press = 7.94478636293987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13360.604   -13360.604   -13489.973   -13489.973    250.27495    250.27495    48282.118    48282.118    351.80424    351.80424 
    9000   -13364.757   -13364.757   -13492.603   -13492.603    247.32582    247.32582    48333.064    48333.064   -1392.5171   -1392.5171 
Loop time of 62.0598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.239 hours/ns, 16.113 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.541     | 61.541     | 61.541     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12802    | 0.12802    | 0.12802    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.328      | 0.328      | 0.328      |   0.0 |  0.53
Other   |            | 0.06277    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2797e+06 ave 1.2797e+06 max 1.2797e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279696
Ave neighs/atom = 319.924
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 = 253.074815717744, Press = 6.48112417971751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13364.757   -13364.757   -13492.603   -13492.603    247.32582    247.32582    48333.064    48333.064   -1392.5171   -1392.5171 
   10000   -13362.342   -13362.342   -13491.013   -13491.013    248.92242    248.92242    48356.299    48356.299   -1930.4233   -1930.4233 
Loop time of 61.1653 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.413 ns/day, 16.990 hours/ns, 16.349 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.438     | 60.438     | 60.438     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14647    | 0.14647    | 0.14647    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47754    | 0.47754    | 0.47754    |   0.0 |  0.78
Other   |            | 0.1036     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279750
Ave neighs/atom = 319.938
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 = 252.954467456569, Press = -2.56087300594152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13362.342   -13362.342   -13491.013   -13491.013    248.92242    248.92242    48356.299    48356.299   -1930.4233   -1930.4233 
   11000   -13363.196   -13363.196   -13491.786   -13491.786    248.76747    248.76747    48318.375    48318.375   -847.66329   -847.66329 
Loop time of 70.8915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 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    | 70.282     | 70.282     | 70.282     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12821    | 0.12821    | 0.12821    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41889    | 0.41889    | 0.41889    |   0.0 |  0.59
Other   |            | 0.06277    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27964e+06 ave 1.27964e+06 max 1.27964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279638
Ave neighs/atom = 319.909
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 = 252.860385484071, Press = -2.78395565347733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13363.196   -13363.196   -13491.786   -13491.786    248.76747    248.76747    48318.375    48318.375   -847.66329   -847.66329 
   12000   -13363.224   -13363.224   -13494.255   -13494.255    253.48908    253.48908    48302.931    48302.931   -397.74077   -397.74077 
Loop time of 71.6644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.907 hours/ns, 13.954 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.035     | 71.035     | 71.035     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1486     | 0.1486     | 0.1486     |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41772    | 0.41772    | 0.41772    |   0.0 |  0.58
Other   |            | 0.06267    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27978e+06 ave 1.27978e+06 max 1.27978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279778
Ave neighs/atom = 319.945
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 = 252.81171239906, Press = -4.334396467547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13363.224   -13363.224   -13494.255   -13494.255    253.48908    253.48908    48302.931    48302.931   -397.74077   -397.74077 
   13000   -13364.845   -13364.845   -13496.004   -13496.004    253.73721    253.73721    48285.258    48285.258   -1.4608352   -1.4608352 
Loop time of 69.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.245 ns/day, 19.279 hours/ns, 14.408 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.626     | 68.626     | 68.626     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1479     | 0.1479     | 0.1479     |   0.0 |  0.21
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.54811    | 0.54811    | 0.54811    |   0.0 |  0.79
Other   |            | 0.08294    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279750
Ave neighs/atom = 319.938
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 = 252.762543844864, Press = -3.56935155374882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13364.845   -13364.845   -13496.004   -13496.004    253.73721    253.73721    48285.258    48285.258   -1.4608352   -1.4608352 
   14000   -13360.317   -13360.317    -13492.17    -13492.17    255.07815    255.07815     48270.24     48270.24    666.21282    666.21282 
Loop time of 66.6571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.296 ns/day, 18.516 hours/ns, 15.002 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    | 66.029     | 66.029     | 66.029     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28797    | 0.28797    | 0.28797    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31685    | 0.31685    | 0.31685    |   0.0 |  0.48
Other   |            | 0.02279    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27977e+06 ave 1.27977e+06 max 1.27977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279768
Ave neighs/atom = 319.942
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 = 252.838323970767, Press = -6.41803719859097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13360.317   -13360.317    -13492.17    -13492.17    255.07815    255.07815     48270.24     48270.24    666.21282    666.21282 
   15000   -13367.345   -13367.345   -13497.184   -13497.184     251.1827     251.1827    48230.261    48230.261    1618.5036    1618.5036 
Loop time of 60.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.435 ns/day, 16.729 hours/ns, 16.605 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.766     | 59.766     | 59.766     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10752    | 0.10752    | 0.10752    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28652    | 0.28652    | 0.28652    |   0.0 |  0.48
Other   |            | 0.06267    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279752
Ave neighs/atom = 319.938
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 = 252.698954315472, Press = -2.08895503940945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13367.345   -13367.345   -13497.184   -13497.184     251.1827     251.1827    48230.261    48230.261    1618.5036    1618.5036 
   16000   -13360.593   -13360.593   -13491.026   -13491.026    252.33258    252.33258    48247.343    48247.343    1340.4551    1340.4551 
Loop time of 60.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.79      | 59.79      | 59.79      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1433     | 0.1433     | 0.1433     |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39746    | 0.39746    | 0.39746    |   0.0 |  0.66
Other   |            | 0.04276    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2798e+06 ave 1.2798e+06 max 1.2798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279800
Ave neighs/atom = 319.95
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 = 252.640155161724, Press = 0.944704579494884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13360.593   -13360.593   -13491.026   -13491.026    252.33258    252.33258    48247.343    48247.343    1340.4551    1340.4551 
   17000   -13366.126   -13366.126   -13493.541   -13493.541    246.49255    246.49255    48264.708    48264.708    538.23367    538.23367 
Loop time of 59.8318 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.444 ns/day, 16.620 hours/ns, 16.714 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.229     | 59.229     | 59.229     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24806    | 0.24806    | 0.24806    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30782    | 0.30782    | 0.30782    |   0.0 |  0.51
Other   |            | 0.04672    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27973e+06 ave 1.27973e+06 max 1.27973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279734
Ave neighs/atom = 319.933
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 = 252.755646635291, Press = 1.1258683879507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13366.126   -13366.126   -13493.541   -13493.541    246.49255    246.49255    48264.708    48264.708    538.23367    538.23367 
   18000   -13361.109   -13361.109   -13495.134   -13495.134    259.28078    259.28078    48292.641    48292.641   -75.625133   -75.625133 
Loop time of 59.3365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.482 hours/ns, 16.853 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.838     | 58.838     | 58.838     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16828    | 0.16828    | 0.16828    |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24723    | 0.24723    | 0.24723    |   0.0 |  0.42
Other   |            | 0.08253    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27974e+06 ave 1.27974e+06 max 1.27974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279744
Ave neighs/atom = 319.936
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 = 252.722032309357, Press = 0.398038433866821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13361.109   -13361.109   -13495.134   -13495.134    259.28078    259.28078    48292.641    48292.641   -75.625133   -75.625133 
   19000   -13364.102   -13364.102    -13492.83    -13492.83     249.0322     249.0322     48299.86     48299.86   -326.14902   -326.14902 
Loop time of 57.0646 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.514 ns/day, 15.851 hours/ns, 17.524 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.536     | 56.536     | 56.536     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18804    | 0.18804    | 0.18804    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31739    | 0.31739    | 0.31739    |   0.0 |  0.56
Other   |            | 0.02281    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27972e+06 ave 1.27972e+06 max 1.27972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279716
Ave neighs/atom = 319.929
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 = 252.731429684868, Press = -0.304496944658349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13364.102   -13364.102    -13492.83    -13492.83     249.0322     249.0322     48299.86     48299.86   -326.14902   -326.14902 
   20000   -13361.986   -13361.986    -13493.19    -13493.19    253.82354    253.82354    48331.943    48331.943   -1208.0055   -1208.0055 
Loop time of 56.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.536 ns/day, 15.628 hours/ns, 17.774 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    | 55.513     | 55.513     | 55.513     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19788    | 0.19788    | 0.19788    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50835    | 0.50835    | 0.50835    |   0.0 |  0.90
Other   |            | 0.04287    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2797e+06 ave 1.2797e+06 max 1.2797e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279700
Ave neighs/atom = 319.925
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 = 252.849348717988, Press = -1.81626553705872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13361.986   -13361.986    -13493.19    -13493.19    253.82354    253.82354    48331.943    48331.943   -1208.0055   -1208.0055 
   21000   -13362.098   -13362.098    -13494.86    -13494.86    256.83648    256.83648     48317.63     48317.63   -859.12981   -859.12981 
Loop time of 62.7316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.425 hours/ns, 15.941 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.213     | 62.213     | 62.213     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14789    | 0.14789    | 0.14789    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34833    | 0.34833    | 0.34833    |   0.0 |  0.56
Other   |            | 0.02277    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27972e+06 ave 1.27972e+06 max 1.27972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279720
Ave neighs/atom = 319.93
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 = 252.928951051677, Press = -3.84511032618968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13362.098   -13362.098    -13494.86    -13494.86    256.83648    256.83648     48317.63     48317.63   -859.12981   -859.12981 
   22000   -13365.509   -13365.509   -13493.828   -13493.828    248.24234    248.24234    48263.407    48263.407     687.9351     687.9351 
Loop time of 60.4607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.795 hours/ns, 16.540 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.014     | 60.014     | 60.014     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08762    | 0.08762    | 0.08762    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31664    | 0.31664    | 0.31664    |   0.0 |  0.52
Other   |            | 0.04232    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279746
Ave neighs/atom = 319.937
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 = 253.009229863156, Press = -2.9844250936506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13365.509   -13365.509   -13493.828   -13493.828    248.24234    248.24234    48263.407    48263.407     687.9351     687.9351 
   23000   -13359.083   -13359.083   -13491.109   -13491.109    255.41335    255.41335    48275.602    48275.602    485.55243    485.55243 
Loop time of 62.0519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.237 hours/ns, 16.116 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    | 61.434     | 61.434     | 61.434     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1478     | 0.1478     | 0.1478     |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44776    | 0.44776    | 0.44776    |   0.0 |  0.72
Other   |            | 0.02242    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279748
Ave neighs/atom = 319.937
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 = 253.064533390021, Press = -1.25123961016526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13359.083   -13359.083   -13491.109   -13491.109    255.41335    255.41335    48275.602    48275.602    485.55243    485.55243 
   24000   -13364.092   -13364.092   -13495.255   -13495.255    253.74423    253.74423    48273.467    48273.467    377.74247    377.74247 
Loop time of 59.7958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.445 ns/day, 16.610 hours/ns, 16.724 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.258     | 59.258     | 59.258     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18794    | 0.18794    | 0.18794    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26719    | 0.26719    | 0.26719    |   0.0 |  0.45
Other   |            | 0.0828     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279690
Ave neighs/atom = 319.923
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 = 253.132166567529, Press = -1.06579444986672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13364.092   -13364.092   -13495.255   -13495.255    253.74423    253.74423    48273.467    48273.467    377.74247    377.74247 
   25000   -13362.405   -13362.405   -13493.109   -13493.109    252.85686    252.85686     48272.19     48272.19    570.72318    570.72318 
Loop time of 58.5666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.475 ns/day, 16.268 hours/ns, 17.075 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.029     | 58.029     | 58.029     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1676     | 0.1676     | 0.1676     |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34727    | 0.34727    | 0.34727    |   0.0 |  0.59
Other   |            | 0.02283    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27971e+06 ave 1.27971e+06 max 1.27971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279708
Ave neighs/atom = 319.927
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 = 253.11234650167, Press = -0.495686457459035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13362.405   -13362.405   -13493.109   -13493.109    252.85686    252.85686     48272.19     48272.19    570.72318    570.72318 
   26000   -13367.405   -13367.405   -13495.934   -13495.934    248.64847    248.64847    48245.318    48245.318    1055.6084    1055.6084 
Loop time of 57.2765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.508 ns/day, 15.910 hours/ns, 17.459 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.799     | 56.799     | 56.799     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08778    | 0.08778    | 0.08778    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34704    | 0.34704    | 0.34704    |   0.0 |  0.61
Other   |            | 0.04266    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27974e+06 ave 1.27974e+06 max 1.27974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279744
Ave neighs/atom = 319.936
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 = 253.038227771377, Press = 0.93261400026903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13367.405   -13367.405   -13495.934   -13495.934    248.64847    248.64847    48245.318    48245.318    1055.6084    1055.6084 
   27000   -13361.029   -13361.029   -13493.471   -13493.471    256.21805    256.21805     48311.36     48311.36   -645.20627   -645.20627 
Loop time of 52.5591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.021     | 52.021     | 52.021     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14773    | 0.14773    | 0.14773    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30772    | 0.30772    | 0.30772    |   0.0 |  0.59
Other   |            | 0.08274    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27977e+06 ave 1.27977e+06 max 1.27977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279766
Ave neighs/atom = 319.942
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 = 253.01805276618, Press = 2.31920546503798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13361.029   -13361.029   -13493.471   -13493.471    256.21805    256.21805     48311.36     48311.36   -645.20627   -645.20627 
   28000    -13361.92    -13361.92   -13491.641   -13491.641    250.95428    250.95428    48333.391    48333.391    -1223.941    -1223.941 
Loop time of 47.4233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.822 ns/day, 13.173 hours/ns, 21.087 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.907     | 46.907     | 46.907     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16768    | 0.16768    | 0.16768    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30567    | 0.30567    | 0.30567    |   0.0 |  0.64
Other   |            | 0.04254    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27973e+06 ave 1.27973e+06 max 1.27973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279732
Ave neighs/atom = 319.933
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 = 253.041220480371, Press = 0.256815732865083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13361.92    -13361.92   -13491.641   -13491.641    250.95428    250.95428    48333.391    48333.391    -1223.941    -1223.941 
   29000    -13363.64    -13363.64   -13494.675   -13494.675    253.49739    253.49739    48324.627    48324.627   -1073.9447   -1073.9447 
Loop time of 47.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.824 ns/day, 13.157 hours/ns, 21.113 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.868     | 46.868     | 46.868     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16902    | 0.16902    | 0.16902    |   0.0 |  0.36
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30526    | 0.30526    | 0.30526    |   0.0 |  0.64
Other   |            | 0.02233    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279588
Ave neighs/atom = 319.897
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 = 253.095002370294, Press = -1.07929356132137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -13363.64    -13363.64   -13494.675   -13494.675    253.49739    253.49739    48324.627    48324.627   -1073.9447   -1073.9447 
   30000   -13358.946   -13358.946   -13492.757   -13492.757    258.86725    258.86725    48308.524    48308.524   -450.48262   -450.48262 
Loop time of 47.8933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.804 ns/day, 13.304 hours/ns, 20.880 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.448     | 47.448     | 47.448     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12807    | 0.12807    | 0.12807    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29488    | 0.29488    | 0.29488    |   0.0 |  0.62
Other   |            | 0.02263    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27971e+06 ave 1.27971e+06 max 1.27971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279714
Ave neighs/atom = 319.928
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 = 253.141421225639, Press = -1.22604927616195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13358.946   -13358.946   -13492.757   -13492.757    258.86725    258.86725    48308.524    48308.524   -450.48262   -450.48262 
   31000    -13362.35    -13362.35   -13493.524   -13493.524    253.76544    253.76544    48272.365    48272.365    512.78356    512.78356 
Loop time of 44.6117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.937 ns/day, 12.392 hours/ns, 22.416 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.205     | 44.205     | 44.205     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086936   | 0.086936   | 0.086936   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21655    | 0.21655    | 0.21655    |   0.0 |  0.49
Other   |            | 0.1028     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27974e+06 ave 1.27974e+06 max 1.27974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279742
Ave neighs/atom = 319.935
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 = 253.192536127459, Press = -1.34006944356474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -13362.35    -13362.35   -13493.524   -13493.524    253.76544    253.76544    48272.365    48272.365    512.78356    512.78356 
   32000   -13365.952   -13365.952   -13492.958   -13492.958     245.7017     245.7017      48252.1      48252.1     974.7058     974.7058 
Loop time of 42.1657 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.713 hours/ns, 23.716 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.808     | 41.808     | 41.808     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067737   | 0.067737   | 0.067737   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24695    | 0.24695    | 0.24695    |   0.0 |  0.59
Other   |            | 0.04264    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27976e+06 ave 1.27976e+06 max 1.27976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279762
Ave neighs/atom = 319.94
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 = 253.138076102713, Press = -0.870791279588963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13365.952   -13365.952   -13492.958   -13492.958     245.7017     245.7017      48252.1      48252.1     974.7058     974.7058 
   33000   -13365.197   -13365.197   -13496.146   -13496.146    253.32913    253.32913    48227.709    48227.709    1724.4532    1724.4532 
Loop time of 42.0714 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.054 ns/day, 11.687 hours/ns, 23.769 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.709     | 41.709     | 41.709     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087483   | 0.087483   | 0.087483   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2525     | 0.2525     | 0.2525     |   0.0 |  0.60
Other   |            | 0.0226     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27975e+06 ave 1.27975e+06 max 1.27975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279754
Ave neighs/atom = 319.938
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"
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
48288.3667818229

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0