# 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 3.150153368711472*${_u_distance}
variable latticeconst_converted equal 3.150153368711472*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15015336871147
Lattice spacing in x,y,z = 3.15015 3.15015 3.15015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5015 31.5015 31.5015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00028801 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31260.4406254048    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31260.4406254048/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31260.4406254048/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31260.4406254048/(1*1*${_u_distance})
variable      V0_metal equal 31260.4406254048/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31260.4406254048*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31260.4406254048 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.10022
  ghost atom cutoff = 8.10022
  binsize = 4.05011, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.10022
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13544.26    -13544.26   -13620.008   -13620.008       293.15       293.15    31260.441    31260.441    2588.1268    2588.1268 
    1000   -13468.239   -13468.239   -13542.919   -13542.919    289.01724    289.01724     31381.95     31381.95   -484.64817   -484.64817 
Loop time of 11.6535 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.414 ns/day, 3.237 hours/ns, 85.811 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.414     | 11.414     | 11.414     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052611   | 0.052611   | 0.052611   |   0.0 |  0.45
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17502    | 0.17502    | 0.17502    |   0.0 |  1.50
Other   |            | 0.01185    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13468.239   -13468.239   -13542.919   -13542.919    289.01724    289.01724     31381.95     31381.95   -484.64817   -484.64817 
    2000   -13466.028   -13466.028   -13541.127   -13541.127    290.64158    290.64158    31376.957    31376.957    45.772543    45.772543 
Loop time of 12.3519 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.995 ns/day, 3.431 hours/ns, 80.959 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    | 12.031     | 12.031     | 12.031     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072094   | 0.072094   | 0.072094   |   0.0 |  0.58
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23678    | 0.23678    | 0.23678    |   0.0 |  1.92
Other   |            | 0.0119     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277574 ave 277574 max 277574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277574
Ave neighs/atom = 138.787
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13466.028   -13466.028   -13541.127   -13541.127    290.64158    290.64158    31376.957    31376.957    45.772543    45.772543 
    3000   -13469.523   -13469.523   -13547.731   -13547.731    302.67558    302.67558    31373.959    31373.959   -207.93442   -207.93442 
Loop time of 11.172 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.734 ns/day, 3.103 hours/ns, 89.509 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.868     | 10.868     | 10.868     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071977   | 0.071977   | 0.071977   |   0.0 |  0.64
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.19977    | 0.19977    | 0.19977    |   0.0 |  1.79
Other   |            | 0.03193    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277838 ave 277838 max 277838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277838
Ave neighs/atom = 138.919
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13469.523   -13469.523   -13547.731   -13547.731    302.67558    302.67558    31373.959    31373.959   -207.93442   -207.93442 
    4000   -13465.957   -13465.957   -13541.596   -13541.596    292.73182    292.73182    31373.366    31373.366    334.75992    334.75992 
Loop time of 14.0234 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.161 ns/day, 3.895 hours/ns, 71.309 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.674     | 13.674     | 13.674     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1123     | 0.1123     | 0.1123     |   0.0 |  0.80
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22484    | 0.22484    | 0.22484    |   0.0 |  1.60
Other   |            | 0.01212    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277696 ave 277696 max 277696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277696
Ave neighs/atom = 138.848
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13465.957   -13465.957   -13541.596   -13541.596    292.73182    292.73182    31373.366    31373.366    334.75992    334.75992 
    5000   -13469.131   -13469.131   -13543.305   -13543.305    287.06229    287.06229    31369.049    31369.049    265.01785    265.01785 
Loop time of 14.4424 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.982 ns/day, 4.012 hours/ns, 69.241 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.003     | 14.003     | 14.003     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.85
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28151    | 0.28151    | 0.28151    |   0.0 |  1.95
Other   |            | 0.03589    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277836 ave 277836 max 277836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277836
Ave neighs/atom = 138.918
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.048005316351, Press = -150.096250386864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13469.131   -13469.131   -13543.305   -13543.305    287.06229    287.06229    31369.049    31369.049    265.01785    265.01785 
    6000   -13466.786   -13466.786   -13544.531   -13544.531     300.8831     300.8831    31394.368    31394.368    -1806.347    -1806.347 
Loop time of 14.6659 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.891 ns/day, 4.074 hours/ns, 68.185 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.312     | 14.312     | 14.312     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072668   | 0.072668   | 0.072668   |   0.0 |  0.50
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.26871    | 0.26871    | 0.26871    |   0.0 |  1.83
Other   |            | 0.01222    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277774 ave 277774 max 277774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277774
Ave neighs/atom = 138.887
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 = 292.398725465807, Press = -10.1741100431058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13466.786   -13466.786   -13544.531   -13544.531     300.8831     300.8831    31394.368    31394.368    -1806.347    -1806.347 
    7000   -13467.928   -13467.928   -13544.146   -13544.146    294.97175    294.97175    31348.955    31348.955    1938.1377    1938.1377 
Loop time of 13.4163 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.440 ns/day, 3.727 hours/ns, 74.536 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    | 13.142     | 13.142     | 13.142     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052609   | 0.052609   | 0.052609   |   0.0 |  0.39
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.18906    | 0.18906    | 0.18906    |   0.0 |  1.41
Other   |            | 0.03206    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277428 ave 277428 max 277428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277428
Ave neighs/atom = 138.714
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 = 292.636930986948, Press = 7.44606173953732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13467.928   -13467.928   -13544.146   -13544.146    294.97175    294.97175    31348.955    31348.955    1938.1377    1938.1377 
    8000   -13464.605   -13464.605   -13543.756   -13543.756    306.32519    306.32519    31409.009    31409.009   -2732.7522   -2732.7522 
Loop time of 15.2778 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.655 ns/day, 4.244 hours/ns, 65.455 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.965     | 14.965     | 14.965     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052335   | 0.052335   | 0.052335   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20837    | 0.20837    | 0.20837    |   0.0 |  1.36
Other   |            | 0.05208    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  278146 ave 278146 max 278146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278146
Ave neighs/atom = 139.073
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 = 292.775835834912, Press = -14.5084301354365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13464.605   -13464.605   -13543.756   -13543.756    306.32519    306.32519    31409.009    31409.009   -2732.7522   -2732.7522 
    9000   -13468.581   -13468.581   -13542.377   -13542.377    285.59445    285.59445     31382.85     31382.85   -516.52357   -516.52357 
Loop time of 15.53 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.563 ns/day, 4.314 hours/ns, 64.391 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.164     | 15.164     | 15.164     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.125      | 0.125      | 0.125      |   0.0 |  0.80
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.22858    | 0.22858    | 0.22858    |   0.0 |  1.47
Other   |            | 0.01215    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277334 ave 277334 max 277334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277334
Ave neighs/atom = 138.667
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 = 293.610606577497, Press = 9.86387738938631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13468.581   -13468.581   -13542.377   -13542.377    285.59445    285.59445     31382.85     31382.85   -516.52357   -516.52357 
   10000   -13463.147   -13463.147   -13538.347   -13538.347    291.03234    291.03234    31348.868    31348.868    2653.5162    2653.5162 
Loop time of 14.8405 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.822 ns/day, 4.122 hours/ns, 67.383 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.426     | 14.426     | 14.426     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092715   | 0.092715   | 0.092715   |   0.0 |  0.62
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.27008    | 0.27008    | 0.27008    |   0.0 |  1.82
Other   |            | 0.05196    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277624 ave 277624 max 277624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277624
Ave neighs/atom = 138.812
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 = 293.865464780151, Press = -5.91564224099013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13463.147   -13463.147   -13538.347   -13538.347    291.03234    291.03234    31348.868    31348.868    2653.5162    2653.5162 
   11000   -13469.046   -13469.046   -13546.566   -13546.566    300.01303    300.01303    31386.667    31386.667   -1042.7615   -1042.7615 
Loop time of 16.449 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.253 ns/day, 4.569 hours/ns, 60.794 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.148     | 16.148     | 16.148     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092476   | 0.092476   | 0.092476   |   0.0 |  0.56
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19671    | 0.19671    | 0.19671    |   0.0 |  1.20
Other   |            | 0.01222    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  278468 ave 278468 max 278468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278468
Ave neighs/atom = 139.234
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 = 294.005729625144, Press = -2.62104920774249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13469.046   -13469.046   -13546.566   -13546.566    300.01303    300.01303    31386.667    31386.667   -1042.7615   -1042.7615 
   12000   -13465.472   -13465.472   -13542.142   -13542.142    296.71855    296.71855     31378.06     31378.06    -23.92231    -23.92231 
Loop time of 16.7722 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.151 ns/day, 4.659 hours/ns, 59.622 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.32      | 16.32      | 16.32      |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052508   | 0.052508   | 0.052508   |   0.0 |  0.31
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.36706    | 0.36706    | 0.36706    |   0.0 |  2.19
Other   |            | 0.03219    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277242 ave 277242 max 277242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277242
Ave neighs/atom = 138.621
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 = 294.064931282746, Press = -0.305875514496091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13465.472   -13465.472   -13542.142   -13542.142    296.71855    296.71855     31378.06     31378.06    -23.92231    -23.92231 
   13000    -13466.95    -13466.95   -13542.162   -13542.162     291.0792     291.0792     31360.75     31360.75    1203.1122    1203.1122 
Loop time of 17.1126 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.049 ns/day, 4.753 hours/ns, 58.437 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.709     | 16.709     | 16.709     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093614   | 0.093614   | 0.093614   |   0.0 |  0.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29772    | 0.29772    | 0.29772    |   0.0 |  1.74
Other   |            | 0.01235    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  278064 ave 278064 max 278064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278064
Ave neighs/atom = 139.032
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 = 293.794279950107, Press = -0.691636324418683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13466.95    -13466.95   -13542.162   -13542.162     291.0792     291.0792     31360.75     31360.75    1203.1122    1203.1122 
   14000   -13471.906   -13471.906    -13545.32    -13545.32    284.12136    284.12136     31363.25     31363.25    806.07502    806.07502 
Loop time of 16.7474 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.159 ns/day, 4.652 hours/ns, 59.711 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.376     | 16.376     | 16.376     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072195   | 0.072195   | 0.072195   |   0.0 |  0.43
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.28687    | 0.28687    | 0.28687    |   0.0 |  1.71
Other   |            | 0.01194    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277924 ave 277924 max 277924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277924
Ave neighs/atom = 138.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.579443097758, Press = -6.55529966452105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13471.906   -13471.906    -13545.32    -13545.32    284.12136    284.12136     31363.25     31363.25    806.07502    806.07502 
   15000   -13466.582   -13466.582   -13541.764   -13541.764    290.96362    290.96362    31424.236    31424.236   -3798.7454   -3798.7454 
Loop time of 16.8092 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.140 ns/day, 4.669 hours/ns, 59.491 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.578     | 16.578     | 16.578     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032475   | 0.032475   | 0.032475   |   0.0 |  0.19
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.18667    | 0.18667    | 0.18667    |   0.0 |  1.11
Other   |            | 0.01197    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277576 ave 277576 max 277576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277576
Ave neighs/atom = 138.788
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 = 293.337841559009, Press = 1.42514174359403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13466.582   -13466.582   -13541.764   -13541.764    290.96362    290.96362    31424.236    31424.236   -3798.7454   -3798.7454 
   16000   -13465.926   -13465.926   -13542.148   -13542.148    294.98735    294.98735    31350.739    31350.739    1989.6245    1989.6245 
Loop time of 16.9622 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.094 ns/day, 4.712 hours/ns, 58.955 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.41      | 16.41      | 16.41      |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19329    | 0.19329    | 0.19329    |   0.0 |  1.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32693    | 0.32693    | 0.32693    |   0.0 |  1.93
Other   |            | 0.03219    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277228 ave 277228 max 277228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277228
Ave neighs/atom = 138.614
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.21053255594, Press = 3.11510886892254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13465.926   -13465.926   -13542.148   -13542.148    294.98735    294.98735    31350.739    31350.739    1989.6245    1989.6245 
   17000   -13469.711   -13469.711   -13545.546   -13545.546    293.49022    293.49022    31367.714    31367.714    449.93445    449.93445 
Loop time of 16.2914 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.303 ns/day, 4.525 hours/ns, 61.382 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.74      | 15.74      | 15.74      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17313    | 0.17313    | 0.17313    |   0.0 |  1.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30663    | 0.30663    | 0.30663    |   0.0 |  1.88
Other   |            | 0.07195    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  278128 ave 278128 max 278128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278128
Ave neighs/atom = 139.064
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 = 293.194949005184, Press = -4.19993624158945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13469.711   -13469.711   -13545.546   -13545.546    293.49022    293.49022    31367.714    31367.714    449.93445    449.93445 
   18000   -13465.379   -13465.379   -13543.814   -13543.814    303.55451    303.55451    31396.674    31396.674   -1701.6286   -1701.6286 
Loop time of 16.5217 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.229 ns/day, 4.589 hours/ns, 60.526 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.17      | 16.17      | 16.17      |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092729   | 0.092729   | 0.092729   |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2067     | 0.2067     | 0.2067     |   0.0 |  1.25
Other   |            | 0.05201    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277478 ave 277478 max 277478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277478
Ave neighs/atom = 138.739
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31375.2231228837

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0