# 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 3.921837165951729*${_u_distance}
variable latticeconst_converted equal 3.921837165951729*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92183716595173
Lattice spacing in x,y,z = 3.92184 3.92184 3.92184
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2184 39.2184 39.2184)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.040555 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_001
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60321.0195789447    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60321.0195789447/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60321.0195789447/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60321.0195789447/(1*1*${_u_distance})
variable      V0_metal equal 60321.0195789447/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60321.0195789447*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60321.0195789447 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 = 7.41343
  ghost atom cutoff = 7.41343
  binsize = 3.70671, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.41343
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23238.664   -23238.664   -23400.535   -23400.535       313.15       313.15     60321.02     60321.02    2866.3951    2866.3951 
    1000   -23056.876   -23056.876   -23226.114   -23226.114     327.4027     327.4027    61192.081    61192.081    971.97489    971.97489 
Loop time of 67.2349 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.676 hours/ns, 14.873 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.49      | 66.49      | 66.49      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21899    | 0.21899    | 0.21899    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.506      | 0.506      | 0.506      |   0.0 |  0.75
Other   |            | 0.01976    |            |       |  0.03

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -23056.876   -23056.876   -23226.114   -23226.114     327.4027     327.4027    61192.081    61192.081    971.97489    971.97489 
    2000   -23077.199   -23077.199     -23238.9     -23238.9    312.82173    312.82173    61163.419    61163.419   -481.73495   -481.73495 
Loop time of 68.5609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.045 hours/ns, 14.586 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    | 67.864     | 67.864     | 67.864     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12896    | 0.12896    | 0.12896    |   0.0 |  0.19
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.5083     | 0.5083     | 0.5083     |   0.0 |  0.74
Other   |            | 0.05992    |            |       |  0.09

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:  466804 ave 466804 max 466804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466804
Ave neighs/atom = 116.701
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -23077.199   -23077.199     -23238.9     -23238.9    312.82173    312.82173    61163.419    61163.419   -481.73495   -481.73495 
    3000   -23064.772   -23064.772    -23230.66    -23230.66    320.92267    320.92267    61190.485    61190.485    234.68548    234.68548 
Loop time of 65.5205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.200 hours/ns, 15.262 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.025     | 65.025     | 65.025     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078737   | 0.078737   | 0.078737   |   0.0 |  0.12
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.2966     | 0.2966     | 0.2966     |   0.0 |  0.45
Other   |            | 0.1202     |            |       |  0.18

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:  469488 ave 469488 max 469488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469488
Ave neighs/atom = 117.372
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -23064.772   -23064.772    -23230.66    -23230.66    320.92267    320.92267    61190.485    61190.485    234.68548    234.68548 
    4000    -23078.56    -23078.56   -23237.049   -23237.049    306.60828    306.60828    61170.965    61170.965   -476.43801   -476.43801 
Loop time of 63.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.739 hours/ns, 15.659 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.423     | 63.423     | 63.423     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079307   | 0.079307   | 0.079307   |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31589    | 0.31589    | 0.31589    |   0.0 |  0.49
Other   |            | 0.0408     |            |       |  0.06

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:  468222 ave 468222 max 468222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468222
Ave neighs/atom = 117.055
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -23078.56    -23078.56   -23237.049   -23237.049    306.60828    306.60828    61170.965    61170.965   -476.43801   -476.43801 
    5000   -23065.308   -23065.308   -23232.075   -23232.075    322.62128    322.62128    61154.414    61154.414    1571.3888    1571.3888 
Loop time of 64.4616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.906 hours/ns, 15.513 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.987     | 63.987     | 63.987     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079197   | 0.079197   | 0.079197   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37567    | 0.37567    | 0.37567    |   0.0 |  0.58
Other   |            | 0.01982    |            |       |  0.03

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:  469668 ave 469668 max 469668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469668
Ave neighs/atom = 117.417
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 = 315.529719402697, Press = -311.497854836822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -23065.308   -23065.308   -23232.075   -23232.075    322.62128    322.62128    61154.414    61154.414    1571.3888    1571.3888 
    6000   -23075.497   -23075.497   -23233.833   -23233.833     306.3129     306.3129    61161.945    61161.945    500.25853    500.25853 
Loop time of 59.7617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.600 hours/ns, 16.733 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.282     | 59.282     | 59.282     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078928   | 0.078928   | 0.078928   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36052    | 0.36052    | 0.36052    |   0.0 |  0.60
Other   |            | 0.03982    |            |       |  0.07

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:  469614 ave 469614 max 469614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469614
Ave neighs/atom = 117.403
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 = 313.760653558186, Press = -31.1606912199154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -23075.497   -23075.497   -23233.833   -23233.833     306.3129     306.3129    61161.945    61161.945    500.25853    500.25853 
    7000   -23068.731   -23068.731   -23232.603   -23232.603    317.02008    317.02008    61199.142    61199.142   -660.40692   -660.40692 
Loop time of 54.7882 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.219 hours/ns, 18.252 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.328     | 54.328     | 54.328     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060409   | 0.060409   | 0.060409   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37991    | 0.37991    | 0.37991    |   0.0 |  0.69
Other   |            | 0.01976    |            |       |  0.04

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:  469126 ave 469126 max 469126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469126
Ave neighs/atom = 117.281
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 = 313.131180101316, Press = 6.16432093702533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -23068.731   -23068.731   -23232.603   -23232.603    317.02008    317.02008    61199.142    61199.142   -660.40692   -660.40692 
    8000   -23072.094   -23072.094   -23234.159   -23234.159    313.52575    313.52575    61171.157    61171.157    132.06179    132.06179 
Loop time of 54.7143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.579 ns/day, 15.198 hours/ns, 18.277 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.336     | 54.336     | 54.336     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099119   | 0.099119   | 0.099119   |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2596     | 0.2596     | 0.2596     |   0.0 |  0.47
Other   |            | 0.01974    |            |       |  0.04

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:  468342 ave 468342 max 468342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468342
Ave neighs/atom = 117.085
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 = 313.337357207308, Press = -12.3073036456796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -23072.094   -23072.094   -23234.159   -23234.159    313.52575    313.52575    61171.157    61171.157    132.06179    132.06179 
    9000   -23070.407   -23070.407    -23235.18    -23235.18    318.76442    318.76442    61226.644    61226.644   -2428.6281   -2428.6281 
Loop time of 62.0647 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.240 hours/ns, 16.112 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    | 61.514     | 61.514     | 61.514     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13864    | 0.13864    | 0.13864    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37252    | 0.37252    | 0.37252    |   0.0 |  0.60
Other   |            | 0.03954    |            |       |  0.06

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:  469132 ave 469132 max 469132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469132
Ave neighs/atom = 117.283
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 = 313.224148519452, Press = -3.72915661497855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -23070.407   -23070.407    -23235.18    -23235.18    318.76442    318.76442    61226.644    61226.644   -2428.6281   -2428.6281 
   10000   -23078.241   -23078.241   -23237.334   -23237.334    307.77648    307.77648    61251.057    61251.057   -4164.9421   -4164.9421 
Loop time of 63.5426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 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    | 62.89      | 62.89      | 62.89      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13966    | 0.13966    | 0.13966    |   0.0 |  0.22
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.45388    | 0.45388    | 0.45388    |   0.0 |  0.71
Other   |            | 0.0595     |            |       |  0.09

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:  467700 ave 467700 max 467700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467700
Ave neighs/atom = 116.925
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 = 313.103621883688, Press = -15.6320289177455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -23078.241   -23078.241   -23237.334   -23237.334    307.77648    307.77648    61251.057    61251.057   -4164.9421   -4164.9421 
   11000   -23068.108   -23068.108   -23231.154   -23231.154    315.42212    315.42212    61241.348    61241.348   -2186.1713   -2186.1713 
Loop time of 62.4033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.385 ns/day, 17.334 hours/ns, 16.025 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.906     | 61.906     | 61.906     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078679   | 0.078679   | 0.078679   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39911    | 0.39911    | 0.39911    |   0.0 |  0.64
Other   |            | 0.01949    |            |       |  0.03

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:  467170 ave 467170 max 467170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467170
Ave neighs/atom = 116.793
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 = 313.195110454117, Press = 0.895111901205213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -23068.108   -23068.108   -23231.154   -23231.154    315.42212    315.42212    61241.348    61241.348   -2186.1713   -2186.1713 
   12000   -23076.775   -23076.775   -23234.666   -23234.666    305.44933    305.44933     61184.73     61184.73   -558.56413   -558.56413 
Loop time of 61.3322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.409 ns/day, 17.037 hours/ns, 16.305 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.863     | 60.863     | 60.863     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078611   | 0.078611   | 0.078611   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37081    | 0.37081    | 0.37081    |   0.0 |  0.60
Other   |            | 0.01946    |            |       |  0.03

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:  467156 ave 467156 max 467156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467156
Ave neighs/atom = 116.789
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 = 313.354497609552, Press = 0.397542870026345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -23076.775   -23076.775   -23234.666   -23234.666    305.44933    305.44933     61184.73     61184.73   -558.56413   -558.56413 
   13000   -23069.731   -23069.731   -23233.084   -23233.084    316.01654    316.01654     61165.12     61165.12    709.89628    709.89628 
Loop time of 61.1736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.412 ns/day, 16.993 hours/ns, 16.347 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    | 60.71      | 60.71      | 60.71      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058798   | 0.058798   | 0.058798   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36569    | 0.36569    | 0.36569    |   0.0 |  0.60
Other   |            | 0.03959    |            |       |  0.06

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:  468654 ave 468654 max 468654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468654
Ave neighs/atom = 117.163
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 = 313.414847771537, Press = 0.525924586054521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -23069.731   -23069.731   -23233.084   -23233.084    316.01654    316.01654     61165.12     61165.12    709.89628    709.89628 
   14000   -23074.809   -23074.809   -23235.622   -23235.622    311.10392    311.10392    61175.512    61175.512   -206.80891   -206.80891 
Loop time of 60.6342 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.425 ns/day, 16.843 hours/ns, 16.492 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.176     | 60.176     | 60.176     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038617   | 0.038617   | 0.038617   |   0.0 |  0.06
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.3401     | 0.3401     | 0.3401     |   0.0 |  0.56
Other   |            | 0.07982    |            |       |  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:  469336 ave 469336 max 469336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469336
Ave neighs/atom = 117.334
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 = 313.488124803848, Press = -6.06638538710648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -23074.809   -23074.809   -23235.622   -23235.622    311.10392    311.10392    61175.512    61175.512   -206.80891   -206.80891 
   15000   -23070.554   -23070.554   -23233.737   -23233.737    315.68769    315.68769    61199.017    61199.017   -869.44715   -869.44715 
Loop time of 61.6127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 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    | 61.205     | 61.205     | 61.205     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058818   | 0.058818   | 0.058818   |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30967    | 0.30967    | 0.30967    |   0.0 |  0.50
Other   |            | 0.03938    |            |       |  0.06

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:  469452 ave 469452 max 469452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469452
Ave neighs/atom = 117.363
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 = 313.296839131406, Press = -3.74762121890543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -23070.554   -23070.554   -23233.737   -23233.737    315.68769    315.68769    61199.017    61199.017   -869.44715   -869.44715 
   16000   -23072.173   -23072.173   -23232.986   -23232.986    311.10376    311.10376    61232.015    61232.015    -2177.131    -2177.131 
Loop time of 56.5672 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.713 hours/ns, 17.678 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.069     | 56.069     | 56.069     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058327   | 0.058327   | 0.058327   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39985    | 0.39985    | 0.39985    |   0.0 |  0.71
Other   |            | 0.03949    |            |       |  0.07

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:  468290 ave 468290 max 468290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468290
Ave neighs/atom = 117.073
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 = 313.158131801646, Press = -2.16771695724043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -23072.173   -23072.173   -23232.986   -23232.986    311.10376    311.10376    61232.015    61232.015    -2177.131    -2177.131 
   17000   -23066.615   -23066.615    -23229.44    -23229.44    314.99622    314.99622    61245.177    61245.177   -2040.9185   -2040.9185 
Loop time of 56.4458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.531 ns/day, 15.679 hours/ns, 17.716 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.998     | 55.998     | 55.998     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098389   | 0.098389   | 0.098389   |   0.0 |  0.17
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29935    | 0.29935    | 0.29935    |   0.0 |  0.53
Other   |            | 0.04986    |            |       |  0.09

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:  467382 ave 467382 max 467382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467382
Ave neighs/atom = 116.846
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 = 313.15683836757, Press = -1.23272453831182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -23066.615   -23066.615    -23229.44    -23229.44    314.99622    314.99622    61245.177    61245.177   -2040.9185   -2040.9185 
   18000   -23071.724   -23071.724   -23234.469   -23234.469    314.84048    314.84048    61109.501    61109.501    2876.7992    2876.7992 
Loop time of 54.3503 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.097 hours/ns, 18.399 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.992     | 53.992     | 53.992     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078566   | 0.078566   | 0.078566   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26041    | 0.26041    | 0.26041    |   0.0 |  0.48
Other   |            | 0.01955    |            |       |  0.04

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:  466662 ave 466662 max 466662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466662
Ave neighs/atom = 116.665
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 = 313.168321139904, Press = -4.14352725841353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -23071.724   -23071.724   -23234.469   -23234.469    314.84048    314.84048    61109.501    61109.501    2876.7992    2876.7992 
   19000   -23073.575   -23073.575   -23234.622   -23234.622    311.55711    311.55711    61205.951    61205.951    -1397.804    -1397.804 
Loop time of 54.6536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.182 hours/ns, 18.297 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.174     | 54.174     | 54.174     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11893    | 0.11893    | 0.11893    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32049    | 0.32049    | 0.32049    |   0.0 |  0.59
Other   |            | 0.03978    |            |       |  0.07

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:  471050 ave 471050 max 471050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471050
Ave neighs/atom = 117.763
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 = 313.182077390276, Press = -3.80935098204965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -23073.575   -23073.575   -23234.622   -23234.622    311.55711    311.55711    61205.951    61205.951    -1397.804    -1397.804 
   20000   -23068.964   -23068.964   -23230.028   -23230.028    311.58956    311.58956     61237.48     61237.48   -1877.9057   -1877.9057 
Loop time of 61.0751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.965 hours/ns, 16.373 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.616     | 60.616     | 60.616     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079246   | 0.079246   | 0.079246   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32034    | 0.32034    | 0.32034    |   0.0 |  0.52
Other   |            | 0.05959    |            |       |  0.10

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:  468540 ave 468540 max 468540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468540
Ave neighs/atom = 117.135
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 = 313.157504418657, Press = -2.39509353919851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -23068.964   -23068.964   -23230.028   -23230.028    311.58956    311.58956     61237.48     61237.48   -1877.9057   -1877.9057 
   21000   -23069.207   -23069.207   -23231.107   -23231.107    313.20527    313.20527    61169.584    61169.584     873.0628     873.0628 
Loop time of 64.2374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.778     | 63.778     | 63.778     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075988   | 0.075988   | 0.075988   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.343      | 0.343      | 0.343      |   0.0 |  0.53
Other   |            | 0.03995    |            |       |  0.06

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:  467038 ave 467038 max 467038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467038
Ave neighs/atom = 116.76
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 = 313.180255087595, Press = 0.688365163560036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -23069.207   -23069.207   -23231.107   -23231.107    313.20527    313.20527    61169.584    61169.584     873.0628     873.0628 
   22000   -23070.949   -23070.949   -23233.475   -23233.475    314.41635    314.41635    61137.051    61137.051     1907.271     1907.271 
Loop time of 63.0982 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.369 ns/day, 17.527 hours/ns, 15.848 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.688     | 62.688     | 62.688     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099062   | 0.099062   | 0.099062   |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29165    | 0.29165    | 0.29165    |   0.0 |  0.46
Other   |            | 0.0197     |            |       |  0.03

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:  469038 ave 469038 max 469038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469038
Ave neighs/atom = 117.26
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 = 313.313367276617, Press = -0.690963349606307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -23070.949   -23070.949   -23233.475   -23233.475    314.41635    314.41635    61137.051    61137.051     1907.271     1907.271 
   23000   -23066.905   -23066.905   -23231.676   -23231.676    318.76072    318.76072    61160.814    61160.814     1333.431     1333.431 
Loop time of 62.7554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.432 hours/ns, 15.935 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.275     | 62.275     | 62.275     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1192     | 0.1192     | 0.1192     |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30178    | 0.30178    | 0.30178    |   0.0 |  0.48
Other   |            | 0.0596     |            |       |  0.09

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:  470186 ave 470186 max 470186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470186
Ave neighs/atom = 117.546
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
61178.9647349976

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0