# 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 3.524220451712608*${_u_distance}
variable latticeconst_converted equal 3.524220451712608*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422045171261
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 = 0.000437975 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_1987v2_Ni__MO_769632475533_000
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 43771.275426841    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.275426841*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.275426841 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -17705.134   -17705.134    -17835.99    -17835.99       253.15       253.15    43771.275    43771.275    3193.1011    3193.1011 
    1000   -17568.137   -17568.137   -17701.252   -17701.252    257.51928    257.51928    44394.541    44394.541    2687.9091    2687.9091 
Loop time of 14.6751 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.888 ns/day, 4.076 hours/ns, 68.143 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    | 14.119     | 14.119     | 14.119     |   0.0 | 96.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058468   | 0.058468   | 0.058468   |   0.0 |  0.40
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.39774    | 0.39774    | 0.39774    |   0.0 |  2.71
Other   |            | 0.09992    |            |       |  0.68

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   -17568.137   -17568.137   -17701.252   -17701.252    257.51928    257.51928    44394.541    44394.541    2687.9091    2687.9091 
    2000    -17576.03    -17576.03   -17707.657   -17707.657     254.6424     254.6424    44394.706    44394.706    1161.8417    1161.8417 
Loop time of 15.0448 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.743 ns/day, 4.179 hours/ns, 66.468 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    | 14.54      | 14.54      | 14.54      |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12841    | 0.12841    | 0.12841    |   0.0 |  0.85
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.35642    | 0.35642    | 0.35642    |   0.0 |  2.37
Other   |            | 0.0196     |            |       |  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:  343810 ave 343810 max 343810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343810
Ave neighs/atom = 85.9525
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    -17576.03    -17576.03   -17707.657   -17707.657     254.6424     254.6424    44394.706    44394.706    1161.8417    1161.8417 
    3000   -17575.675   -17575.675   -17704.455   -17704.455    249.13263    249.13263    44411.002    44411.002    1085.0611    1085.0611 
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
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.583     | 14.583     | 14.583     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088552   | 0.088552   | 0.088552   |   0.0 |  0.59
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3578     | 0.3578     | 0.3578     |   0.0 |  2.37
Other   |            | 0.03967    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343868 ave 343868 max 343868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343868
Ave neighs/atom = 85.967
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   -17575.675   -17575.675   -17704.455   -17704.455    249.13263    249.13263    44411.002    44411.002    1085.0611    1085.0611 
    4000   -17572.518   -17572.518   -17703.297   -17703.297    253.00216    253.00216    44421.136    44421.136    973.78662    973.78662 
Loop time of 14.7861 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.843 ns/day, 4.107 hours/ns, 67.631 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.381     | 14.381     | 14.381     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05835    | 0.05835    | 0.05835    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30695    | 0.30695    | 0.30695    |   0.0 |  2.08
Other   |            | 0.03984    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343790 ave 343790 max 343790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343790
Ave neighs/atom = 85.9475
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   -17572.518   -17572.518   -17703.297   -17703.297    253.00216    253.00216    44421.136    44421.136    973.78662    973.78662 
    5000    -17578.13    -17578.13   -17706.327   -17706.327    248.00633    248.00633    44425.488    44425.488    95.106573    95.106573 
Loop time of 13.7224 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.296 ns/day, 3.812 hours/ns, 72.873 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.238     | 13.238     | 13.238     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078424   | 0.078424   | 0.078424   |   0.0 |  0.57
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34657    | 0.34657    | 0.34657    |   0.0 |  2.53
Other   |            | 0.05969    |            |       |  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:  343804 ave 343804 max 343804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343804
Ave neighs/atom = 85.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.909473023354, Press = 423.464543160247
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    -17578.13    -17578.13   -17706.327   -17706.327    248.00633    248.00633    44425.488    44425.488    95.106573    95.106573 
    6000   -17572.087   -17572.087   -17704.071   -17704.071    255.33151    255.33151    44428.783    44428.783    505.99953    505.99953 
Loop time of 14.6299 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.906 ns/day, 4.064 hours/ns, 68.353 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.111     | 14.111     | 14.111     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058237   | 0.058237   | 0.058237   |   0.0 |  0.40
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.40113    | 0.40113    | 0.40113    |   0.0 |  2.74
Other   |            | 0.05964    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343776 ave 343776 max 343776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343776
Ave neighs/atom = 85.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.867763970266, Press = 43.1343644355491
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   -17572.087   -17572.087   -17704.071   -17704.071    255.33151    255.33151    44428.783    44428.783    505.99953    505.99953 
    7000   -17577.322   -17577.322   -17708.426   -17708.426    253.62851    253.62851    44432.198    44432.198   -639.05906   -639.05906 
Loop time of 15.1078 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.719 ns/day, 4.197 hours/ns, 66.191 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    | 14.688     | 14.688     | 14.688     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058244   | 0.058244   | 0.058244   |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32177    | 0.32177    | 0.32177    |   0.0 |  2.13
Other   |            | 0.03955    |            |       |  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:  343802 ave 343802 max 343802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343802
Ave neighs/atom = 85.9505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.983060878242, Press = 14.3325435249882
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   -17577.322   -17577.322   -17708.426   -17708.426    253.62851    253.62851    44432.198    44432.198   -639.05906   -639.05906 
    8000   -17574.525   -17574.525    -17703.06    -17703.06    248.66141    248.66141    44427.566    44427.566    514.82316    514.82316 
Loop time of 14.2771 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.052 ns/day, 3.966 hours/ns, 70.042 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    | 13.816     | 13.816     | 13.816     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098687   | 0.098687   | 0.098687   |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32249    | 0.32249    | 0.32249    |   0.0 |  2.26
Other   |            | 0.04027    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343868 ave 343868 max 343868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343868
Ave neighs/atom = 85.967
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.931329789435, Press = 16.1909771498541
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   -17574.525   -17574.525    -17703.06    -17703.06    248.66141    248.66141    44427.566    44427.566    514.82316    514.82316 
    9000   -17577.041   -17577.041   -17705.548   -17705.548    248.60539    248.60539    44443.447    44443.447   -781.55311   -781.55311 
Loop time of 14.3831 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.007 ns/day, 3.995 hours/ns, 69.526 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.785     | 13.785     | 13.785     |   0.0 | 95.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097842   | 0.097842   | 0.097842   |   0.0 |  0.68
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46041    | 0.46041    | 0.46041    |   0.0 |  3.20
Other   |            | 0.03958    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343824 ave 343824 max 343824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343824
Ave neighs/atom = 85.956
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.024841226054, Press = 6.08983784237197
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   -17577.041   -17577.041   -17705.548   -17705.548    248.60539    248.60539    44443.447    44443.447   -781.55311   -781.55311 
   10000   -17573.622   -17573.622   -17707.171   -17707.171    258.35877    258.35877     44470.53     44470.53   -2151.7932   -2151.7932 
Loop time of 14.6171 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.911 ns/day, 4.060 hours/ns, 68.413 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.152     | 14.152     | 14.152     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11874    | 0.11874    | 0.11874    |   0.0 |  0.81
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.32698    | 0.32698    | 0.32698    |   0.0 |  2.24
Other   |            | 0.01974    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343836 ave 343836 max 343836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343836
Ave neighs/atom = 85.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.115798367202, Press = 4.52226496155305
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   -17573.622   -17573.622   -17707.171   -17707.171    258.35877    258.35877     44470.53     44470.53   -2151.7932   -2151.7932 
   11000   -17577.227   -17577.227   -17707.704   -17707.704    252.41536    252.41536    44482.458    44482.458   -2914.1581   -2914.1581 
Loop time of 14.6975 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.879 ns/day, 4.083 hours/ns, 68.039 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    | 14.216     | 14.216     | 14.216     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078736   | 0.078736   | 0.078736   |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38273    | 0.38273    | 0.38273    |   0.0 |  2.60
Other   |            | 0.02004    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343810 ave 343810 max 343810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343810
Ave neighs/atom = 85.9525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.180430916691, Press = 4.56249991463507
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   -17577.227   -17577.227   -17707.704   -17707.704    252.41536    252.41536    44482.458    44482.458   -2914.1581   -2914.1581 
   12000   -17574.098   -17574.098   -17704.113   -17704.113    251.52194    251.52194    44470.539    44470.539   -1616.0487   -1616.0487 
Loop time of 14.4667 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.972 ns/day, 4.019 hours/ns, 69.125 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.947     | 13.947     | 13.947     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078249   | 0.078249   | 0.078249   |   0.0 |  0.54
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42198    | 0.42198    | 0.42198    |   0.0 |  2.92
Other   |            | 0.01954    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343772 ave 343772 max 343772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343772
Ave neighs/atom = 85.943
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.13037487636, Press = 0.286220970236581
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   -17574.098   -17574.098   -17704.113   -17704.113    251.52194    251.52194    44470.539    44470.539   -1616.0487   -1616.0487 
   13000   -17576.765   -17576.765   -17706.583   -17706.583    251.14123    251.14123    44442.823    44442.823   -787.69476   -787.69476 
Loop time of 14.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.910 ns/day, 4.061 hours/ns, 68.404 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.195     | 14.195     | 14.195     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090095   | 0.090095   | 0.090095   |   0.0 |  0.62
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27357    | 0.27357    | 0.27357    |   0.0 |  1.87
Other   |            | 0.05991    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343780 ave 343780 max 343780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343780
Ave neighs/atom = 85.945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.021259385474, Press = -0.226915690820347
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   -17576.765   -17576.765   -17706.583   -17706.583    251.14123    251.14123    44442.823    44442.823   -787.69476   -787.69476 
   14000   -17573.932   -17573.932   -17707.011   -17707.011    257.45038    257.45038    44453.147    44453.147   -1329.8649   -1329.8649 
Loop time of 15.1998 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.684 ns/day, 4.222 hours/ns, 65.790 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.533     | 14.533     | 14.533     |   0.0 | 95.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.99
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47679    | 0.47679    | 0.47679    |   0.0 |  3.14
Other   |            | 0.0399     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343836 ave 343836 max 343836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343836
Ave neighs/atom = 85.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.088634729949, Press = 2.13122227884279
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   -17573.932   -17573.932   -17707.011   -17707.011    257.45038    257.45038    44453.147    44453.147   -1329.8649   -1329.8649 
   15000   -17576.675   -17576.675   -17707.738   -17707.738    253.55064    253.55064    44439.677    44439.677   -858.41487   -858.41487 
Loop time of 14.3459 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.023 ns/day, 3.985 hours/ns, 69.706 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.927     | 13.927     | 13.927     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098183   | 0.098183   | 0.098183   |   0.0 |  0.68
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28122    | 0.28122    | 0.28122    |   0.0 |  1.96
Other   |            | 0.03953    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343818 ave 343818 max 343818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343818
Ave neighs/atom = 85.9545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.108863644705, Press = 1.18279573801938
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   -17576.675   -17576.675   -17707.738   -17707.738    253.55064    253.55064    44439.677    44439.677   -858.41487   -858.41487 
   16000   -17574.507   -17574.507   -17704.042   -17704.042    250.59479    250.59479    44459.711    44459.711   -1200.5508   -1200.5508 
Loop time of 15.3838 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.616 ns/day, 4.273 hours/ns, 65.003 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    | 14.735     | 14.735     | 14.735     |   0.0 | 95.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057954   | 0.057954   | 0.057954   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.55141    | 0.55141    | 0.55141    |   0.0 |  3.58
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:  343772 ave 343772 max 343772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343772
Ave neighs/atom = 85.943
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.130824836724, Press = 3.01794448440626
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   -17574.507   -17574.507   -17704.042   -17704.042    250.59479    250.59479    44459.711    44459.711   -1200.5508   -1200.5508 
   17000   -17573.528   -17573.528   -17703.838   -17703.838    252.09346    252.09346    44492.528    44492.528   -2763.5965   -2763.5965 
Loop time of 14.7639 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.852 ns/day, 4.101 hours/ns, 67.733 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    | 14.264     | 14.264     | 14.264     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057987   | 0.057987   | 0.057987   |   0.0 |  0.39
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40191    | 0.40191    | 0.40191    |   0.0 |  2.72
Other   |            | 0.03962    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343790 ave 343790 max 343790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343790
Ave neighs/atom = 85.9475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.10464487641, Press = 0.682636544318127
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   -17573.528   -17573.528   -17703.838   -17703.838    252.09346    252.09346    44492.528    44492.528   -2763.5965   -2763.5965 
   18000   -17576.401   -17576.401   -17707.088   -17707.088    252.82269    252.82269    44465.242    44465.242   -1981.0534   -1981.0534 
Loop time of 13.4381 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.429 ns/day, 3.733 hours/ns, 74.415 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.748     | 12.748     | 12.748     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11924    | 0.11924    | 0.11924    |   0.0 |  0.89
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.55142    | 0.55142    | 0.55142    |   0.0 |  4.10
Other   |            | 0.01966    |            |       |  0.15

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:  343788 ave 343788 max 343788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343788
Ave neighs/atom = 85.947
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44430.0944442305

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0