# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000337124 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_Mishin_2004_NiAl__MO_101214310689_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 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.209    43614.209    3964.2443    3964.2443 
    1000   -17463.155   -17463.155   -17627.337   -17627.337    317.62189    317.62189      43937.5      43937.5    394.67641    394.67641 
Loop time of 66.7142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.295 ns/day, 18.532 hours/ns, 14.989 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.987     | 65.987     | 65.987     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14376    | 0.14376    | 0.14376    |   0.0 |  0.22
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.56191    | 0.56191    | 0.56191    |   0.0 |  0.84
Other   |            | 0.02166    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17463.155   -17463.155   -17627.337   -17627.337    317.62189    317.62189      43937.5      43937.5    394.67641    394.67641 
    2000   -17475.917   -17475.917   -17628.002   -17628.002    294.21877    294.21877    43967.926    43967.926   -1377.1149   -1377.1149 
Loop time of 66.9335 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.593 hours/ns, 14.940 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.243     | 66.243     | 66.243     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11584    | 0.11584    | 0.11584    |   0.0 |  0.17
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44248    | 0.44248    | 0.44248    |   0.0 |  0.66
Other   |            | 0.1322     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8426 ave 8426 max 8426 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:  973684 ave 973684 max 973684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973684
Ave neighs/atom = 243.421
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.917   -17475.917   -17628.002   -17628.002    294.21877    294.21877    43967.926    43967.926   -1377.1149   -1377.1149 
    3000   -17470.985   -17470.985   -17634.801   -17634.801    316.91263    316.91263    43943.268    43943.268   -275.04067   -275.04067 
Loop time of 67.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.750 hours/ns, 14.815 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.934     | 66.934     | 66.934     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14479    | 0.14479    | 0.14479    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34032    | 0.34032    | 0.34032    |   0.0 |  0.50
Other   |            | 0.08173    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8344 ave 8344 max 8344 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:  973358 ave 973358 max 973358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973358
Ave neighs/atom = 243.339
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17470.985   -17470.985   -17634.801   -17634.801    316.91263    316.91263    43943.268    43943.268   -275.04067   -275.04067 
    4000   -17470.976   -17470.976   -17638.533   -17638.533    324.15072    324.15072    43899.024    43899.024    1321.5797    1321.5797 
Loop time of 67.2031 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.668 hours/ns, 14.880 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.646     | 66.646     | 66.646     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1347     | 0.1347     | 0.1347     |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40056    | 0.40056    | 0.40056    |   0.0 |  0.60
Other   |            | 0.02143    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8388 ave 8388 max 8388 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:  974394 ave 974394 max 974394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974394
Ave neighs/atom = 243.599
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17470.976   -17470.976   -17638.533   -17638.533    324.15072    324.15072    43899.024    43899.024    1321.5797    1321.5797 
    5000   -17474.654   -17474.654   -17635.499   -17635.499    311.16457    311.16457    43918.068    43918.068     463.5822     463.5822 
Loop time of 63.5036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.640 hours/ns, 15.747 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.874     | 62.874     | 62.874     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18986    | 0.18986    | 0.18986    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41828    | 0.41828    | 0.41828    |   0.0 |  0.66
Other   |            | 0.02165    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8376 ave 8376 max 8376 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:  974830 ave 974830 max 974830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974830
Ave neighs/atom = 243.708
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 = 312.252995653213, Press = -680.295769888399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17474.654   -17474.654   -17635.499   -17635.499    311.16457    311.16457    43918.068    43918.068     463.5822     463.5822 
    6000   -17469.736   -17469.736   -17636.016   -17636.016    321.67991    321.67991    43975.099    43975.099   -1502.4734   -1502.4734 
Loop time of 63.3249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.588     | 62.588     | 62.588     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14119    | 0.14119    | 0.14119    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53331    | 0.53331    | 0.53331    |   0.0 |  0.84
Other   |            | 0.06193    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8442 ave 8442 max 8442 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:  974988 ave 974988 max 974988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974988
Ave neighs/atom = 243.747
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 = 312.731151520962, Press = -58.2679334429929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17469.736   -17469.736   -17636.016   -17636.016    321.67991    321.67991    43975.099    43975.099   -1502.4734   -1502.4734 
    7000   -17476.236   -17476.236    -17636.24    -17636.24    309.53812    309.53812    43975.333    43975.333   -1857.7102   -1857.7102 
Loop time of 63.1613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.545 hours/ns, 15.832 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.61      | 62.61      | 62.61      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19506    | 0.19506    | 0.19506    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33445    | 0.33445    | 0.33445    |   0.0 |  0.53
Other   |            | 0.02148    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8419 ave 8419 max 8419 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:  973756 ave 973756 max 973756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973756
Ave neighs/atom = 243.439
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 = 313.06265395632, Press = 15.6068972178779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17476.236   -17476.236    -17636.24    -17636.24    309.53812    309.53812    43975.333    43975.333   -1857.7102   -1857.7102 
    8000   -17471.679   -17471.679   -17634.335   -17634.335    314.66811    314.66811    43881.393    43881.393    2100.4989    2100.4989 
Loop time of 61.7954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.398 ns/day, 17.165 hours/ns, 16.182 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    | 61.243     | 61.243     | 61.243     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10532    | 0.10532    | 0.10532    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34499    | 0.34499    | 0.34499    |   0.0 |  0.56
Other   |            | 0.1018     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8402 ave 8402 max 8402 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:  973088 ave 973088 max 973088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973088
Ave neighs/atom = 243.272
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 = 313.011666313427, Press = 4.87182932527741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17471.679   -17471.679   -17634.335   -17634.335    314.66811    314.66811    43881.393    43881.393    2100.4989    2100.4989 
    9000     -17476.4     -17476.4   -17637.921   -17637.921    312.47383    312.47383    43900.602    43900.602    1057.9219    1057.9219 
Loop time of 62.6169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.380 ns/day, 17.394 hours/ns, 15.970 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.106     | 62.106     | 62.106     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35482    | 0.35482    | 0.35482    |   0.0 |  0.57
Other   |            | 0.02142    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8400 ave 8400 max 8400 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:  974918 ave 974918 max 974918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974918
Ave neighs/atom = 243.73
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 = 312.978258504477, Press = -13.7517694598776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -17476.4     -17476.4   -17637.921   -17637.921    312.47383    312.47383    43900.602    43900.602    1057.9219    1057.9219 
   10000   -17474.108   -17474.108   -17634.492   -17634.492    310.27445    310.27445    43957.004    43957.004   -885.84785   -885.84785 
Loop time of 62.1228 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.391 ns/day, 17.256 hours/ns, 16.097 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.425     | 61.425     | 61.425     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1753     | 0.1753     | 0.1753     |   0.0 |  0.28
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.46094    | 0.46094    | 0.46094    |   0.0 |  0.74
Other   |            | 0.06155    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8425 ave 8425 max 8425 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:  975044 ave 975044 max 975044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975044
Ave neighs/atom = 243.761
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 = 312.890034692035, Press = -11.4659486895276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.108   -17474.108   -17634.492   -17634.492    310.27445    310.27445    43957.004    43957.004   -885.84785   -885.84785 
   11000   -17471.935   -17471.935   -17633.931   -17633.931    313.39375    313.39375    43972.961    43972.961   -1565.6343   -1565.6343 
Loop time of 61.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.414 ns/day, 16.969 hours/ns, 16.370 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.417     | 60.417     | 60.417     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14444    | 0.14444    | 0.14444    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44548    | 0.44548    | 0.44548    |   0.0 |  0.73
Other   |            | 0.0814     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8365 ave 8365 max 8365 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:  973710 ave 973710 max 973710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973710
Ave neighs/atom = 243.428
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 = 313.05061911035, Press = -0.474200663296292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17471.935   -17471.935   -17633.931   -17633.931    313.39375    313.39375    43972.961    43972.961   -1565.6343   -1565.6343 
   12000   -17472.734   -17472.734   -17632.789   -17632.789    309.63567    309.63567    43899.334    43899.334    1469.2459    1469.2459 
Loop time of 60.5117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.428 ns/day, 16.809 hours/ns, 16.526 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.841     | 59.841     | 59.841     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12384    | 0.12384    | 0.12384    |   0.0 |  0.20
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.52494    | 0.52494    | 0.52494    |   0.0 |  0.87
Other   |            | 0.02154    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8353 ave 8353 max 8353 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:  973494 ave 973494 max 973494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973494
Ave neighs/atom = 243.374
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 = 312.940375312371, Press = 2.9952445726834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17472.734   -17472.734   -17632.789   -17632.789    309.63567    309.63567    43899.334    43899.334    1469.2459    1469.2459 
   13000   -17468.019   -17468.019    -17629.17    -17629.17    311.75592    311.75592    43889.352    43889.352     1989.846     1989.846 
Loop time of 61.0339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.954 hours/ns, 16.384 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.422     | 60.422     | 60.422     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14477    | 0.14477    | 0.14477    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44516    | 0.44516    | 0.44516    |   0.0 |  0.73
Other   |            | 0.02171    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8431 ave 8431 max 8431 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:  975184 ave 975184 max 975184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975184
Ave neighs/atom = 243.796
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 = 313.078852318875, Press = -6.95378241412177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17468.019   -17468.019    -17629.17    -17629.17    311.75592    311.75592    43889.352    43889.352     1989.846     1989.846 
   14000   -17474.483   -17474.483   -17634.694   -17634.694    309.93843    309.93843    43958.542    43958.542   -1092.6889   -1092.6889 
Loop time of 60.3626 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.767 hours/ns, 16.567 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    | 59.683     | 59.683     | 59.683     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13529    | 0.13529    | 0.13529    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50478    | 0.50478    | 0.50478    |   0.0 |  0.84
Other   |            | 0.03953    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8392 ave 8392 max 8392 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:  974784 ave 974784 max 974784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974784
Ave neighs/atom = 243.696
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 = 313.090933936001, Press = -9.39296149949411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17474.483   -17474.483   -17634.694   -17634.694    309.93843    309.93843    43958.542    43958.542   -1092.6889   -1092.6889 
   15000   -17470.581   -17470.581   -17631.999   -17631.999    312.27441    312.27441    43968.088    43968.088   -1160.0647   -1160.0647 
Loop time of 55.8967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.527 hours/ns, 17.890 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.265     | 55.265     | 55.265     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1745     | 0.1745     | 0.1745     |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39512    | 0.39512    | 0.39512    |   0.0 |  0.71
Other   |            | 0.06164    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8376 ave 8376 max 8376 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:  973858 ave 973858 max 973858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973858
Ave neighs/atom = 243.464
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 = 312.963488504571, Press = -1.84508063597441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17470.581   -17470.581   -17631.999   -17631.999    312.27441    312.27441    43968.088    43968.088   -1160.0647   -1160.0647 
   16000   -17475.165   -17475.165   -17634.535   -17634.535    308.31075    308.31075    43931.281    43931.281    112.01879    112.01879 
Loop time of 64.8521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.239     | 64.239     | 64.239     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17495    | 0.17495    | 0.17495    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3765     | 0.3765     | 0.3765     |   0.0 |  0.58
Other   |            | 0.06185    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8357 ave 8357 max 8357 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:  973186 ave 973186 max 973186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973186
Ave neighs/atom = 243.297
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
43934.5057838535

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0