# 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 = 0.000453949 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -17674.119   -17674.119    -17835.99    -17835.99       313.15       313.15    43771.276    43771.276    3949.8496    3949.8496 
    1000   -17496.657   -17496.657   -17673.211   -17673.211     341.5575     341.5575    44391.705    44391.705   -487.49911   -487.49911 
Loop time of 14.7483 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.858 ns/day, 4.097 hours/ns, 67.804 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    | 14.32      | 14.32      | 14.32      |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058911   | 0.058911   | 0.058911   |   0.0 |  0.40
Output  | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 |   0.0 |  0.00
Modify  | 0.34903    | 0.34903    | 0.34903    |   0.0 |  2.37
Other   |            | 0.0198     |            |       |  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:  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   -17496.657   -17496.657   -17673.211   -17673.211     341.5575     341.5575    44391.705    44391.705   -487.49911   -487.49911 
    2000   -17510.631   -17510.631   -17675.974   -17675.974    319.86802    319.86802    44373.165    44373.165   -266.40559   -266.40559 
Loop time of 15.5292 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.564 ns/day, 4.314 hours/ns, 64.395 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.003     | 15.003     | 15.003     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11366    | 0.11366    | 0.11366    |   0.0 |  0.73
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.39238    | 0.39238    | 0.39238    |   0.0 |  2.53
Other   |            | 0.01999    |            |       |  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:  343610 ave 343610 max 343610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343610
Ave neighs/atom = 85.9025
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   -17510.631   -17510.631   -17675.974   -17675.974    319.86802    319.86802    44373.165    44373.165   -266.40559   -266.40559 
    3000   -17505.043   -17505.043   -17669.783   -17669.783    318.70195    318.70195    44381.099    44381.099   -149.91251   -149.91251 
Loop time of 16.7703 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.152 ns/day, 4.658 hours/ns, 59.629 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.19      | 16.19      | 16.19      |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072017   | 0.072017   | 0.072017   |   0.0 |  0.43
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39778    | 0.39778    | 0.39778    |   0.0 |  2.37
Other   |            | 0.1105     |            |       |  0.66

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:  343568 ave 343568 max 343568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343568
Ave neighs/atom = 85.892
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   -17505.043   -17505.043   -17669.783   -17669.783    318.70195    318.70195    44381.099    44381.099   -149.91251   -149.91251 
    4000   -17507.605   -17507.605   -17674.049   -17674.049    321.99778    321.99778    44401.556    44401.556   -1206.3988   -1206.3988 
Loop time of 15.6736 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.512 ns/day, 4.354 hours/ns, 63.802 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.097     | 15.097     | 15.097     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13891    | 0.13891    | 0.13891    |   0.0 |  0.89
Output  | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 |   0.0 |  0.00
Modify  | 0.37825    | 0.37825    | 0.37825    |   0.0 |  2.41
Other   |            | 0.05983    |            |       |  0.38

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:  343564 ave 343564 max 343564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343564
Ave neighs/atom = 85.891
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   -17507.605   -17507.605   -17674.049   -17674.049    321.99778    321.99778    44401.556    44401.556   -1206.3988   -1206.3988 
    5000   -17507.451   -17507.451   -17673.503   -17673.503    321.23891    321.23891    44354.838    44354.838    813.41435    813.41435 
Loop time of 15.7263 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.494 ns/day, 4.368 hours/ns, 63.588 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.261     | 15.261     | 15.261     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078606   | 0.078606   | 0.078606   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3466     | 0.3466     | 0.3466     |   0.0 |  2.20
Other   |            | 0.04009    |            |       |  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:  343560 ave 343560 max 343560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343560
Ave neighs/atom = 85.89
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 = 313.008883179377, Press = -777.76824280343
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   -17507.451   -17507.451   -17673.503   -17673.503    321.23891    321.23891    44354.838    44354.838    813.41435    813.41435 
    6000   -17506.088   -17506.088   -17668.985   -17668.985    315.13513    315.13513     44387.53     44387.53   -157.15454   -157.15454 
Loop time of 15.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.424 ns/day, 4.425 hours/ns, 62.779 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    | 15.449     | 15.449     | 15.449     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098912   | 0.098912   | 0.098912   |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32125    | 0.32125    | 0.32125    |   0.0 |  2.02
Other   |            | 0.05983    |            |       |  0.38

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:  343586 ave 343586 max 343586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343586
Ave neighs/atom = 85.8965
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 = 312.5183090447, Press = -41.8487280188896
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   -17506.088   -17506.088   -17668.985   -17668.985    315.13513    315.13513     44387.53     44387.53   -157.15454   -157.15454 
    7000   -17509.498   -17509.498   -17671.447   -17671.447    313.30203    313.30203    44392.087    44392.087   -679.48186   -679.48186 
Loop time of 15.9905 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.403 ns/day, 4.442 hours/ns, 62.537 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    | 15.331     | 15.331     | 15.331     |   0.0 | 95.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098829   | 0.098829   | 0.098829   |   0.0 |  0.62
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.54138    | 0.54138    | 0.54138    |   0.0 |  3.39
Other   |            | 0.0196     |            |       |  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:  343598 ave 343598 max 343598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343598
Ave neighs/atom = 85.8995
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 = 313.103645934137, Press = -23.0624262761342
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   -17509.498   -17509.498   -17671.447   -17671.447    313.30203    313.30203    44392.087    44392.087   -679.48186   -679.48186 
    8000   -17505.519   -17505.519   -17667.356   -17667.356    313.08382    313.08382    44367.404    44367.404    804.64825    804.64825 
Loop time of 15.9822 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.406 ns/day, 4.440 hours/ns, 62.569 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    | 15.62      | 15.62      | 15.62      |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059183   | 0.059183   | 0.059183   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26263    | 0.26263    | 0.26263    |   0.0 |  1.64
Other   |            | 0.0402     |            |       |  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:  343592 ave 343592 max 343592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343592
Ave neighs/atom = 85.898
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 = 312.963455971105, Press = -34.0308410891378
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   -17505.519   -17505.519   -17667.356   -17667.356    313.08382    313.08382    44367.404    44367.404    804.64825    804.64825 
    9000   -17509.952   -17509.952   -17673.448   -17673.448    316.29449    316.29449    44317.861    44317.861    2464.1257    2464.1257 
Loop time of 16.1804 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.340 ns/day, 4.495 hours/ns, 61.803 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    | 15.69      | 15.69      | 15.69      |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080402   | 0.080402   | 0.080402   |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34045    | 0.34045    | 0.34045    |   0.0 |  2.10
Other   |            | 0.06947    |            |       |  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:  343580 ave 343580 max 343580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343580
Ave neighs/atom = 85.895
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 = 313.057223892575, Press = -21.553616268398
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   -17509.952   -17509.952   -17673.448   -17673.448    316.29449    316.29449    44317.861    44317.861    2464.1257    2464.1257 
   10000    -17510.26    -17510.26   -17670.183   -17670.183    309.38172    309.38172    44342.843    44342.843    1529.9794    1529.9794 
Loop time of 15.7276 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.494 ns/day, 4.369 hours/ns, 63.582 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.207     | 15.207     | 15.207     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07905    | 0.07905    | 0.07905    |   0.0 |  0.50
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.42178    | 0.42178    | 0.42178    |   0.0 |  2.68
Other   |            | 0.01973    |            |       |  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:  343638 ave 343638 max 343638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343638
Ave neighs/atom = 85.9095
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 = 313.067427477527, Press = -12.2380433515415
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    -17510.26    -17510.26   -17670.183   -17670.183    309.38172    309.38172    44342.843    44342.843    1529.9794    1529.9794 
   11000   -17506.111   -17506.111   -17668.698   -17668.698    314.53635    314.53635     44372.03     44372.03    445.01611    445.01611 
Loop time of 15.7259 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.494 ns/day, 4.368 hours/ns, 63.589 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    | 15.094     | 15.094     | 15.094     |   0.0 | 95.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099965   | 0.099965   | 0.099965   |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46175    | 0.46175    | 0.46175    |   0.0 |  2.94
Other   |            | 0.06981    |            |       |  0.44

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:  343586 ave 343586 max 343586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343586
Ave neighs/atom = 85.8965
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 = 313.411713522423, Press = -6.04489669766886
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   -17506.111   -17506.111   -17668.698   -17668.698    314.53635    314.53635     44372.03     44372.03    445.01611    445.01611 
   12000   -17505.781   -17505.781   -17671.439   -17671.439    320.47677    320.47677    44358.454    44358.454    945.10229    945.10229 
Loop time of 15.9887 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.404 ns/day, 4.441 hours/ns, 62.544 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    | 15.589     | 15.589     | 15.589     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0786     | 0.0786     | 0.0786     |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30164    | 0.30164    | 0.30164    |   0.0 |  1.89
Other   |            | 0.01961    |            |       |  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:  343608 ave 343608 max 343608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343608
Ave neighs/atom = 85.902
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 = 313.408224525126, Press = -1.58313746180113
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   -17505.781   -17505.781   -17671.439   -17671.439    320.47677    320.47677    44358.454    44358.454    945.10229    945.10229 
   13000   -17503.151   -17503.151   -17670.303   -17670.303    323.36647    323.36647    44402.441    44402.441   -730.87398   -730.87398 
Loop time of 16.106 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.088 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    | 15.547     | 15.547     | 15.547     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038219   | 0.038219   | 0.038219   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46008    | 0.46008    | 0.46008    |   0.0 |  2.86
Other   |            | 0.0603     |            |       |  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:  343528 ave 343528 max 343528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343528
Ave neighs/atom = 85.882
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 = 313.686891297424, Press = -2.86487718895628
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   -17503.151   -17503.151   -17670.303   -17670.303    323.36647    323.36647    44402.441    44402.441   -730.87398   -730.87398 
   14000   -17507.937   -17507.937   -17667.855   -17667.855    309.37127    309.37127    44459.513    44459.513    -3176.417    -3176.417 
Loop time of 15.7336 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.491 ns/day, 4.370 hours/ns, 63.558 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.244     | 15.244     | 15.244     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11859    | 0.11859    | 0.11859    |   0.0 |  0.75
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31127    | 0.31127    | 0.31127    |   0.0 |  1.98
Other   |            | 0.05984    |            |       |  0.38

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:  343576 ave 343576 max 343576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343576
Ave neighs/atom = 85.894
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 = 313.687300289057, Press = 0.341853941774404
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   -17507.937   -17507.937   -17667.855   -17667.855    309.37127    309.37127    44459.513    44459.513    -3176.417    -3176.417 
   15000   -17513.979   -17513.979   -17671.312   -17671.312    304.37063    304.37063    44419.509    44419.509   -1985.0821   -1985.0821 
Loop time of 15.7479 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.486 ns/day, 4.374 hours/ns, 63.501 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.218     | 15.218     | 15.218     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098791   | 0.098791   | 0.098791   |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39161    | 0.39161    | 0.39161    |   0.0 |  2.49
Other   |            | 0.03977    |            |       |  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:  343450 ave 343450 max 343450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343450
Ave neighs/atom = 85.8625
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 = 313.678370762688, Press = -5.02193696093947
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   -17513.979   -17513.979   -17671.312   -17671.312    304.37063    304.37063    44419.509    44419.509   -1985.0821   -1985.0821 
   16000   -17507.414   -17507.414    -17670.01    -17670.01    314.55323    314.55323    44394.115    44394.115   -632.84132   -632.84132 
Loop time of 16.5679 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.215 ns/day, 4.602 hours/ns, 60.358 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.118     | 16.118     | 16.118     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.72
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29106    | 0.29106    | 0.29106    |   0.0 |  1.76
Other   |            | 0.03961    |            |       |  0.24

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:  343500 ave 343500 max 343500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343500
Ave neighs/atom = 85.875
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 = 313.43795201573, Press = -5.89996232156776
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   -17507.414   -17507.414    -17670.01    -17670.01    314.55323    314.55323    44394.115    44394.115   -632.84132   -632.84132 
   17000   -17510.259   -17510.259   -17667.935   -17667.935    305.03443    305.03443    44377.418    44377.418    275.95055    275.95055 
Loop time of 15.3783 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.618 ns/day, 4.272 hours/ns, 65.027 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    | 14.914     | 14.914     | 14.914     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058733   | 0.058733   | 0.058733   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36608    | 0.36608    | 0.36608    |   0.0 |  2.38
Other   |            | 0.03968    |            |       |  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:  343532 ave 343532 max 343532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343532
Ave neighs/atom = 85.883
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 = 313.424757804861, Press = -6.23656962069628
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   -17510.259   -17510.259   -17667.935   -17667.935    305.03443    305.03443    44377.418    44377.418    275.95055    275.95055 
   18000   -17504.899   -17504.899   -17668.377   -17668.377    316.25884    316.25884     44382.77     44382.77    56.286804    56.286804 
Loop time of 15.0694 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.733 ns/day, 4.186 hours/ns, 66.360 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.569     | 14.569     | 14.569     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15876    | 0.15876    | 0.15876    |   0.0 |  1.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.3018     | 0.3018     | 0.3018     |   0.0 |  2.00
Other   |            | 0.03978    |            |       |  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:  343514 ave 343514 max 343514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343514
Ave neighs/atom = 85.8785
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 = 313.313341750973, Press = -6.55559243903444
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   -17504.899   -17504.899   -17668.377   -17668.377    316.25884    316.25884     44382.77     44382.77    56.286804    56.286804 
   19000   -17512.022   -17512.022   -17673.587   -17673.587    312.55748    312.55748    44344.802    44344.802    1182.2394    1182.2394 
Loop time of 15.7923 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.471 ns/day, 4.387 hours/ns, 63.322 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.272     | 15.272     | 15.272     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09859    | 0.09859    | 0.09859    |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38172    | 0.38172    | 0.38172    |   0.0 |  2.42
Other   |            | 0.03967    |            |       |  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:  343584 ave 343584 max 343584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343584
Ave neighs/atom = 85.896
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 = 313.194723719581, Press = -6.57910069542972
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   -17512.022   -17512.022   -17673.587   -17673.587    312.55748    312.55748    44344.802    44344.802    1182.2394    1182.2394 
   20000   -17505.013   -17505.013    -17664.77    -17664.77    309.06126    309.06126    44336.671    44336.671    2651.2142    2651.2142 
Loop time of 15.3826 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.617 ns/day, 4.273 hours/ns, 65.008 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.878     | 14.878     | 14.878     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10305    | 0.10305    | 0.10305    |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34165    | 0.34165    | 0.34165    |   0.0 |  2.22
Other   |            | 0.05978    |            |       |  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:  343550 ave 343550 max 343550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343550
Ave neighs/atom = 85.8875
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 = 313.098847398517, Press = -3.39703661499892
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   -17505.013   -17505.013    -17664.77    -17664.77    309.06126    309.06126    44336.671    44336.671    2651.2142    2651.2142 
   21000   -17509.116   -17509.116   -17669.399   -17669.399    310.07793    310.07793    44354.991    44354.991    997.98392    997.98392 
Loop time of 15.0262 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.750 ns/day, 4.174 hours/ns, 66.550 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.499     | 14.499     | 14.499     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11904    | 0.11904    | 0.11904    |   0.0 |  0.79
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38792    | 0.38792    | 0.38792    |   0.0 |  2.58
Other   |            | 0.0199     |            |       |  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:  343570 ave 343570 max 343570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343570
Ave neighs/atom = 85.8925
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44383.0791250551

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0