# 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 3.52422046661377*${_u_distance}
variable latticeconst_converted equal 3.52422046661377*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422046661377
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455856 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43771.2759820641    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.2759820641*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.2759820641 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17663.781   -17663.781    -17835.99    -17835.99       333.15       333.15    43771.276    43771.276    4202.1256    4202.1256 
    1000   -17474.055   -17474.055   -17660.688   -17660.688    361.05412    361.05412     44435.58     44435.58   -605.13801   -605.13801 
Loop time of 14.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.013 ns/day, 3.992 hours/ns, 69.589 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.874     | 13.874     | 13.874     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05854    | 0.05854    | 0.05854    |   0.0 |  0.41
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41817    | 0.41817    | 0.41817    |   0.0 |  2.91
Other   |            | 0.01966    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17474.055   -17474.055   -17660.688   -17660.688    361.05412    361.05412     44435.58     44435.58   -605.13801   -605.13801 
    2000   -17489.543   -17489.543   -17665.336   -17665.336    340.08322    340.08322    44401.229    44401.229    135.17851    135.17851 
Loop time of 15.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.554 ns/day, 4.321 hours/ns, 64.280 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    | 15.021     | 15.021     | 15.021     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11878    | 0.11878    | 0.11878    |   0.0 |  0.76
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.39745    | 0.39745    | 0.39745    |   0.0 |  2.55
Other   |            | 0.01962    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343470 ave 343470 max 343470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343470
Ave neighs/atom = 85.8675
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17489.543   -17489.543   -17665.336   -17665.336    340.08322    340.08322    44401.229    44401.229    135.17851    135.17851 
    3000   -17483.101   -17483.101   -17657.338   -17657.338    337.07321    337.07321    44427.375    44427.375   -388.38636   -388.38636 
Loop time of 15.8699 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.444 ns/day, 4.408 hours/ns, 63.012 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.267     | 15.267     | 15.267     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098249   | 0.098249   | 0.098249   |   0.0 |  0.62
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.46561    | 0.46561    | 0.46561    |   0.0 |  2.93
Other   |            | 0.03947    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343438 ave 343438 max 343438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343438
Ave neighs/atom = 85.8595
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17483.101   -17483.101   -17657.338   -17657.338    337.07321    337.07321    44427.375    44427.375   -388.38636   -388.38636 
    4000   -17486.647   -17486.647   -17661.441   -17661.441    338.15231    338.15231    44459.293    44459.293   -1937.1138   -1937.1138 
Loop time of 15.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.709 ns/day, 4.204 hours/ns, 66.081 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.658     | 14.658     | 14.658     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07846    | 0.07846    | 0.07846    |   0.0 |  0.52
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35685    | 0.35685    | 0.35685    |   0.0 |  2.36
Other   |            | 0.03952    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343386 ave 343386 max 343386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343386
Ave neighs/atom = 85.8465
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17486.647   -17486.647   -17661.441   -17661.441    338.15231    338.15231    44459.293    44459.293   -1937.1138   -1937.1138 
    5000   -17485.705   -17485.705   -17656.281   -17656.281    329.99156    329.99156     44455.22     44455.22   -1363.1959   -1363.1959 
Loop time of 15.6016 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.538 ns/day, 4.334 hours/ns, 64.096 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.972     | 14.972     | 14.972     |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11824    | 0.11824    | 0.11824    |   0.0 |  0.76
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44719    | 0.44719    | 0.44719    |   0.0 |  2.87
Other   |            | 0.06383    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343380 ave 343380 max 343380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343380
Ave neighs/atom = 85.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.727909121414, Press = -344.858178261742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17485.705   -17485.705   -17656.281   -17656.281    329.99156    329.99156     44455.22     44455.22   -1363.1959   -1363.1959 
    6000   -17485.167   -17485.167   -17654.606   -17654.606    327.79156    327.79156    44474.956    44474.956   -2002.7465   -2002.7465 
Loop time of 16.0569 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.381 ns/day, 4.460 hours/ns, 62.278 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    | 15.587     | 15.587     | 15.587     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038389   | 0.038389   | 0.038389   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37172    | 0.37172    | 0.37172    |   0.0 |  2.31
Other   |            | 0.05973    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343406 ave 343406 max 343406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343406
Ave neighs/atom = 85.8515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.611836133349, Press = 49.2283077876051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17485.167   -17485.167   -17654.606   -17654.606    327.79156    327.79156    44474.956    44474.956   -2002.7465   -2002.7465 
    7000   -17487.675   -17487.675   -17659.105   -17659.105    331.64231    331.64231     44421.54     44421.54   -152.39146   -152.39146 
Loop time of 15.9574 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.414 ns/day, 4.433 hours/ns, 62.667 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.51      | 15.51      | 15.51      |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047796   | 0.047796   | 0.047796   |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37973    | 0.37973    | 0.37973    |   0.0 |  2.38
Other   |            | 0.01945    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343420 ave 343420 max 343420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343420
Ave neighs/atom = 85.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.171277792878, Press = 15.9103772676767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17487.675   -17487.675   -17659.105   -17659.105    331.64231    331.64231     44421.54     44421.54   -152.39146   -152.39146 
    8000   -17483.971   -17483.971   -17657.826   -17657.826    336.33446    336.33446    44432.714    44432.714    -419.1344    -419.1344 
Loop time of 16.1685 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.344 ns/day, 4.491 hours/ns, 61.849 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    | 15.687     | 15.687     | 15.687     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078967   | 0.078967   | 0.078967   |   0.0 |  0.49
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.38301    | 0.38301    | 0.38301    |   0.0 |  2.37
Other   |            | 0.01975    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343494 ave 343494 max 343494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343494
Ave neighs/atom = 85.8735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.990657268571, Press = -3.44378162680732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17483.971   -17483.971   -17657.826   -17657.826    336.33446    336.33446    44432.714    44432.714    -419.1344    -419.1344 
    9000   -17487.629   -17487.629   -17659.008   -17659.008    331.54405    331.54405    44421.603    44421.603   -99.523213   -99.523213 
Loop time of 15.4117 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.606 ns/day, 4.281 hours/ns, 64.886 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    | 14.99      | 14.99      | 14.99      |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079154   | 0.079154   | 0.079154   |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.263      | 0.263      | 0.263      |   0.0 |  1.71
Other   |            | 0.07998    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343426 ave 343426 max 343426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343426
Ave neighs/atom = 85.8565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.88220717356, Press = -1.22628371693532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17487.629   -17487.629   -17659.008   -17659.008    331.54405    331.54405    44421.603    44421.603   -99.523213   -99.523213 
   10000   -17485.431   -17485.431   -17659.223   -17659.223    336.21196    336.21196    44440.229    44440.229   -976.05348   -976.05348 
Loop time of 15.2912 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.650 ns/day, 4.248 hours/ns, 65.397 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    | 14.75      | 14.75      | 14.75      |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11866    | 0.11866    | 0.11866    |   0.0 |  0.78
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.40179    | 0.40179    | 0.40179    |   0.0 |  2.63
Other   |            | 0.02026    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343464 ave 343464 max 343464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343464
Ave neighs/atom = 85.866
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.517806484946, Press = 3.22501005941663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17485.431   -17485.431   -17659.223   -17659.223    336.21196    336.21196    44440.229    44440.229   -976.05348   -976.05348 
   11000   -17485.646   -17485.646   -17659.487   -17659.487    336.30639    336.30639    44408.774    44408.774    294.67834    294.67834 
Loop time of 15.5122 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.570 ns/day, 4.309 hours/ns, 64.465 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.941     | 14.941     | 14.941     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17909    | 0.17909    | 0.17909    |   0.0 |  1.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35248    | 0.35248    | 0.35248    |   0.0 |  2.27
Other   |            | 0.03967    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343416 ave 343416 max 343416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343416
Ave neighs/atom = 85.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.460884244459, Press = 7.39106586839478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17485.646   -17485.646   -17659.487   -17659.487    336.30639    336.30639    44408.774    44408.774    294.67834    294.67834 
   12000   -17485.068   -17485.068   -17658.168   -17658.168    334.87363    334.87363    44370.477    44370.477    2210.2842    2210.2842 
Loop time of 14.5818 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.925 ns/day, 4.050 hours/ns, 68.579 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.111     | 14.111     | 14.111     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058149   | 0.058149   | 0.058149   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37303    | 0.37303    | 0.37303    |   0.0 |  2.56
Other   |            | 0.03936    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343472 ave 343472 max 343472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343472
Ave neighs/atom = 85.868
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.288819381259, Press = 0.381900554696009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17485.068   -17485.068   -17658.168   -17658.168    334.87363    334.87363    44370.477    44370.477    2210.2842    2210.2842 
   13000   -17487.063   -17487.063   -17657.621   -17657.621    329.95624    329.95624    44363.494    44363.494    2505.5259    2505.5259 
Loop time of 15.1993 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.684 ns/day, 4.222 hours/ns, 65.793 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.738     | 14.738     | 14.738     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084262   | 0.084262   | 0.084262   |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33706    | 0.33706    | 0.33706    |   0.0 |  2.22
Other   |            | 0.0399     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343484 ave 343484 max 343484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343484
Ave neighs/atom = 85.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.422508882015, Press = -0.928365109816715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17487.063   -17487.063   -17657.621   -17657.621    329.95624    329.95624    44363.494    44363.494    2505.5259    2505.5259 
   14000   -17481.066   -17481.066   -17655.961   -17655.961    338.34708    338.34708    44365.771    44365.771    2585.5071    2585.5071 
Loop time of 15.498 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.575 ns/day, 4.305 hours/ns, 64.524 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    | 15.048     | 15.048     | 15.048     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078402   | 0.078402   | 0.078402   |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33226    | 0.33226    | 0.33226    |   0.0 |  2.14
Other   |            | 0.03975    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343502 ave 343502 max 343502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343502
Ave neighs/atom = 85.8755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.648814079371, Press = -4.13335672559872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17481.066   -17481.066   -17655.961   -17655.961    338.34708    338.34708    44365.771    44365.771    2585.5071    2585.5071 
   15000   -17489.337   -17489.337   -17659.103   -17659.103    328.42256    328.42256    44391.734    44391.734    1045.4475    1045.4475 
Loop time of 15.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.484 ns/day, 4.376 hours/ns, 63.472 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.074     | 15.074     | 15.074     |   0.0 | 95.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16856    | 0.16856    | 0.16856    |   0.0 |  1.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39273    | 0.39273    | 0.39273    |   0.0 |  2.49
Other   |            | 0.1195     |            |       |  0.76

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343484 ave 343484 max 343484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343484
Ave neighs/atom = 85.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.767708301642, Press = -4.52270980117419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17489.337   -17489.337   -17659.103   -17659.103    328.42256    328.42256    44391.734    44391.734    1045.4475    1045.4475 
   16000   -17482.139   -17482.139   -17656.856   -17656.856    338.00298    338.00298    44422.542    44422.542    129.60458    129.60458 
Loop time of 16.0511 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.383 ns/day, 4.459 hours/ns, 62.301 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.566     | 15.566     | 15.566     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099242   | 0.099242   | 0.099242   |   0.0 |  0.62
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.36564    | 0.36564    | 0.36564    |   0.0 |  2.28
Other   |            | 0.0199     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343480 ave 343480 max 343480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343480
Ave neighs/atom = 85.87
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.817440775856, Press = -4.48859395076033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17482.139   -17482.139   -17656.856   -17656.856    338.00298    338.00298    44422.542    44422.542    129.60458    129.60458 
   17000   -17489.218   -17489.218   -17660.019   -17660.019     330.4263     330.4263     44438.79     44438.79   -984.57024   -984.57024 
Loop time of 15.4835 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.580 ns/day, 4.301 hours/ns, 64.585 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    | 14.964     | 14.964     | 14.964     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098469   | 0.098469   | 0.098469   |   0.0 |  0.64
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36165    | 0.36165    | 0.36165    |   0.0 |  2.34
Other   |            | 0.05962    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343394 ave 343394 max 343394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343394
Ave neighs/atom = 85.8485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.784176144711, Press = -3.18036682348034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17489.218   -17489.218   -17660.019   -17660.019     330.4263     330.4263     44438.79     44438.79   -984.57024   -984.57024 
   18000   -17485.929   -17485.929   -17656.058   -17656.058    329.12686    329.12686    44454.907    44454.907   -1327.3302   -1327.3302 
Loop time of 15.1809 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.691 ns/day, 4.217 hours/ns, 65.872 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    | 14.566     | 14.566     | 14.566     |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11865    | 0.11865    | 0.11865    |   0.0 |  0.78
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45675    | 0.45675    | 0.45675    |   0.0 |  3.01
Other   |            | 0.03963    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343476 ave 343476 max 343476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343476
Ave neighs/atom = 85.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.649655931357, Press = -0.53345217238914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17485.929   -17485.929   -17656.058   -17656.058    329.12686    329.12686    44454.907    44454.907   -1327.3302   -1327.3302 
   19000   -17493.071   -17493.071   -17660.859   -17660.859     324.5972     324.5972    44444.171    44444.171   -1530.6462   -1530.6462 
Loop time of 15.4068 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.608 ns/day, 4.280 hours/ns, 64.906 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    | 14.907     | 14.907     | 14.907     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078679   | 0.078679   | 0.078679   |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36138    | 0.36138    | 0.36138    |   0.0 |  2.35
Other   |            | 0.0598     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343396 ave 343396 max 343396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343396
Ave neighs/atom = 85.849
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.624022385179, Press = 0.117106008372698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17493.071   -17493.071   -17660.859   -17660.859     324.5972     324.5972    44444.171    44444.171   -1530.6462   -1530.6462 
   20000   -17484.481   -17484.481   -17659.614   -17659.614    338.80716    338.80716    44446.161    44446.161   -1267.0914   -1267.0914 
Loop time of 15.3349 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.634 ns/day, 4.260 hours/ns, 65.211 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.685     | 14.685     | 14.685     |   0.0 | 95.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12834    | 0.12834    | 0.12834    |   0.0 |  0.84
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4423     | 0.4423     | 0.4423     |   0.0 |  2.88
Other   |            | 0.07959    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343426 ave 343426 max 343426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343426
Ave neighs/atom = 85.8565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.578688170665, Press = 4.51115960733203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17484.481   -17484.481   -17659.614   -17659.614    338.80716    338.80716    44446.161    44446.161   -1267.0914   -1267.0914 
   21000   -17482.812   -17482.812   -17655.955   -17655.955    334.95766    334.95766    44408.612    44408.612    782.16819    782.16819 
Loop time of 14.8076 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.835 ns/day, 4.113 hours/ns, 67.533 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.321     | 14.321     | 14.321     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07818    | 0.07818    | 0.07818    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34907    | 0.34907    | 0.34907    |   0.0 |  2.36
Other   |            | 0.05934    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343412 ave 343412 max 343412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343412
Ave neighs/atom = 85.853
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.744315054242, Press = 4.04701481476679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17482.812   -17482.812   -17655.955   -17655.955    334.95766    334.95766    44408.612    44408.612    782.16819    782.16819 
   22000   -17485.322   -17485.322   -17656.108   -17656.108    330.39705    330.39705    44391.668    44391.668    1441.9119    1441.9119 
Loop time of 14.6615 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.893 ns/day, 4.073 hours/ns, 68.206 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.099     | 14.099     | 14.099     |   0.0 | 96.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098831   | 0.098831   | 0.098831   |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40405    | 0.40405    | 0.40405    |   0.0 |  2.76
Other   |            | 0.05987    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343412 ave 343412 max 343412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343412
Ave neighs/atom = 85.853
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.802862062297, Press = 2.12618599772715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17485.322   -17485.322   -17656.108   -17656.108    330.39705    330.39705    44391.668    44391.668    1441.9119    1441.9119 
   23000   -17481.413   -17481.413   -17656.146   -17656.146     338.0331     338.0331    44400.121    44400.121    1234.1254    1234.1254 
Loop time of 14.6197 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.910 ns/day, 4.061 hours/ns, 68.401 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    | 14.191     | 14.191     | 14.191     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037901   | 0.037901   | 0.037901   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33096    | 0.33096    | 0.33096    |   0.0 |  2.26
Other   |            | 0.06029    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343484 ave 343484 max 343484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343484
Ave neighs/atom = 85.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.908654568623, Press = -0.788732950499497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17481.413   -17481.413   -17656.146   -17656.146     338.0331     338.0331    44400.121    44400.121    1234.1254    1234.1254 
   24000   -17484.709   -17484.709   -17656.703   -17656.703     332.7344     332.7344    44380.591    44380.591    1915.7107    1915.7107 
Loop time of 14.9336 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.786 ns/day, 4.148 hours/ns, 66.963 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.384     | 14.384     | 14.384     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078176   | 0.078176   | 0.078176   |   0.0 |  0.52
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.43182    | 0.43182    | 0.43182    |   0.0 |  2.89
Other   |            | 0.03962    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343424 ave 343424 max 343424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343424
Ave neighs/atom = 85.856
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.87896128565, Press = -0.203843804354763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17484.709   -17484.709   -17656.703   -17656.703     332.7344     332.7344    44380.591    44380.591    1915.7107    1915.7107 
   25000     -17489.8     -17489.8   -17659.889   -17659.889    329.04905    329.04905    44399.158    44399.158    654.54361    654.54361 
Loop time of 14.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.008 ns/day, 3.995 hours/ns, 69.536 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.873     | 13.873     | 13.873     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088023   | 0.088023   | 0.088023   |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32088    | 0.32088    | 0.32088    |   0.0 |  2.23
Other   |            | 0.09955    |            |       |  0.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343466 ave 343466 max 343466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343466
Ave neighs/atom = 85.8665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.838818932132, Press = -1.22984967333239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000     -17489.8     -17489.8   -17659.889   -17659.889    329.04905    329.04905    44399.158    44399.158    654.54361    654.54361 
   26000   -17484.537   -17484.537   -17654.153   -17654.153    328.13347    328.13347    44395.206    44395.206    1461.4924    1461.4924 
Loop time of 14.1074 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.124 ns/day, 3.919 hours/ns, 70.885 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.634     | 13.634     | 13.634     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13838    | 0.13838    | 0.13838    |   0.0 |  0.98
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.31547    | 0.31547    | 0.31547    |   0.0 |  2.24
Other   |            | 0.01942    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343434 ave 343434 max 343434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343434
Ave neighs/atom = 85.8585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.842034919689, Press = -1.34968025336241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17484.537   -17484.537   -17654.153   -17654.153    328.13347    328.13347    44395.206    44395.206    1461.4924    1461.4924 
   27000   -17483.872   -17483.872   -17657.864   -17657.864    336.60042    336.60042    44402.764    44402.764    821.49353    821.49353 
Loop time of 13.9162 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.209 ns/day, 3.866 hours/ns, 71.859 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.438     | 13.438     | 13.438     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058049   | 0.058049   | 0.058049   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38039    | 0.38039    | 0.38039    |   0.0 |  2.73
Other   |            | 0.0395     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343446 ave 343446 max 343446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343446
Ave neighs/atom = 85.8615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.870704274549, Press = -3.00810749604344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17483.872   -17483.872   -17657.864   -17657.864    336.60042    336.60042    44402.764    44402.764    821.49353    821.49353 
   28000   -17485.225   -17485.225   -17656.608   -17656.608    331.55229    331.55229    44422.856    44422.856    94.051601    94.051601 
Loop time of 13.3346 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.479 ns/day, 3.704 hours/ns, 74.993 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    | 12.776     | 12.776     | 12.776     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038044   | 0.038044   | 0.038044   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45761    | 0.45761    | 0.45761    |   0.0 |  3.43
Other   |            | 0.06244    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343468 ave 343468 max 343468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343468
Ave neighs/atom = 85.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.99437732327, Press = -2.83987588500612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17485.225   -17485.225   -17656.608   -17656.608    331.55229    331.55229    44422.856    44422.856    94.051601    94.051601 
   29000   -17484.547   -17484.547    -17654.98    -17654.98    329.71541    329.71541    44479.052    44479.052    -2247.038    -2247.038 
Loop time of 13.9963 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.173 ns/day, 3.888 hours/ns, 71.447 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.507     | 13.507     | 13.507     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078246   | 0.078246   | 0.078246   |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33178    | 0.33178    | 0.33178    |   0.0 |  2.37
Other   |            | 0.07976    |            |       |  0.57

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343430 ave 343430 max 343430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343430
Ave neighs/atom = 85.8575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.985541260459, Press = -5.25771035982346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17484.547   -17484.547    -17654.98    -17654.98    329.71541    329.71541    44479.052    44479.052    -2247.038    -2247.038 
   30000   -17486.454   -17486.454   -17656.171   -17656.171    328.33005    328.33005    44477.988    44477.988   -2369.0589   -2369.0589 
Loop time of 13.7203 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.297 ns/day, 3.811 hours/ns, 72.885 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.32      | 13.32      | 13.32      |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038429   | 0.038429   | 0.038429   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30217    | 0.30217    | 0.30217    |   0.0 |  2.20
Other   |            | 0.05958    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343402 ave 343402 max 343402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343402
Ave neighs/atom = 85.8505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.02524423328, Press = -1.58089100169655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17486.454   -17486.454   -17656.171   -17656.171    328.33005    328.33005    44477.988    44477.988   -2369.0589   -2369.0589 
   31000   -17479.461   -17479.461   -17655.119   -17655.119    339.82165    339.82165    44464.321    44464.321   -1495.6224   -1495.6224 
Loop time of 13.4291 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.434 ns/day, 3.730 hours/ns, 74.465 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.957     | 12.957     | 12.957     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097477   | 0.097477   | 0.097477   |   0.0 |  0.73
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3348     | 0.3348     | 0.3348     |   0.0 |  2.49
Other   |            | 0.03963    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  343372 ave 343372 max 343372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343372
Ave neighs/atom = 85.843
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44420.4551275776

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0