# 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 3.878740459680557*${_u_distance}
variable latticeconst_converted equal 3.878740459680557*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87874045968056
Lattice spacing in x,y,z = 3.87874 3.87874 3.87874
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7874 38.7874 38.7874)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000360966 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58354.2055928296    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*1*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58354.2055928296*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58354.2055928296 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      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   -15449.547   -15449.547    -15601.08    -15601.08       293.15       293.15    58354.206    58354.206    2773.7476    2773.7476 
    1000   -15280.326   -15280.326   -15436.763   -15436.763    302.63918    302.63918    59380.804    59380.804    291.29876    291.29876 
Loop time of 82.3412 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.873 hours/ns, 12.145 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.726     | 81.726     | 81.726     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15915    | 0.15915    | 0.15915    |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37574    | 0.37574    | 0.37574    |   0.0 |  0.46
Other   |            | 0.08011    |            |       |  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:  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   -15280.326   -15280.326   -15436.763   -15436.763    302.63918    302.63918    59380.804    59380.804    291.29876    291.29876 
    2000   -15299.414   -15299.414   -15446.514   -15446.514    284.57539    284.57539    59338.533    59338.533   -321.37877   -321.37877 
Loop time of 86.9719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.159 hours/ns, 11.498 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.451     | 86.451     | 86.451     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11897    | 0.11897    | 0.11897    |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.38222    | 0.38222    | 0.38222    |   0.0 |  0.44
Other   |            | 0.01989    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  536790 ave 536790 max 536790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536790
Ave neighs/atom = 134.197
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   -15299.414   -15299.414   -15446.514   -15446.514    284.57539    284.57539    59338.533    59338.533   -321.37877   -321.37877 
    3000   -15285.078   -15285.078   -15441.027   -15441.027    301.69455    301.69455    59338.179    59338.179    909.70011    909.70011 
Loop time of 87.8357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.984 ns/day, 24.399 hours/ns, 11.385 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.131     | 87.131     | 87.131     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099209   | 0.099209   | 0.099209   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58567    | 0.58567    | 0.58567    |   0.0 |  0.67
Other   |            | 0.01978    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  536808 ave 536808 max 536808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536808
Ave neighs/atom = 134.202
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   -15285.078   -15285.078   -15441.027   -15441.027    301.69455    301.69455    59338.179    59338.179    909.70011    909.70011 
    4000   -15297.483   -15297.483    -15445.42    -15445.42    286.19405    286.19405    59358.595    59358.595   -692.78137   -692.78137 
Loop time of 81.1958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.554 hours/ns, 12.316 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.583     | 80.583     | 80.583     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09789    | 0.09789    | 0.09789    |   0.0 |  0.12
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48181    | 0.48181    | 0.48181    |   0.0 |  0.59
Other   |            | 0.03253    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5872 ave 5872 max 5872 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:  536818 ave 536818 max 536818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536818
Ave neighs/atom = 134.204
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   -15297.483   -15297.483    -15445.42    -15445.42    286.19405    286.19405    59358.595    59358.595   -692.78137   -692.78137 
    5000   -15290.942   -15290.942    -15442.57    -15442.57      293.334      293.334    59380.126    59380.126   -741.32832   -741.32832 
Loop time of 79.4706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.085     | 79.085     | 79.085     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049247   | 0.049247   | 0.049247   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29647    | 0.29647    | 0.29647    |   0.0 |  0.37
Other   |            | 0.04015    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  536860 ave 536860 max 536860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536860
Ave neighs/atom = 134.215
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 = 296.383349194614, Press = 402.108835202567
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   -15290.942   -15290.942    -15442.57    -15442.57      293.334      293.334    59380.126    59380.126   -741.32832   -741.32832 
    6000    -15295.25    -15295.25   -15446.674   -15446.674    292.93973    292.93973    59328.184    59328.184    83.911146    83.911146 
Loop time of 80.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.307 hours/ns, 12.453 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.787     | 79.787     | 79.787     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11911    | 0.11911    | 0.11911    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31922    | 0.31922    | 0.31922    |   0.0 |  0.40
Other   |            | 0.07981    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 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:  536790 ave 536790 max 536790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536790
Ave neighs/atom = 134.197
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.408700947695, Press = 19.080802453251
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    -15295.25    -15295.25   -15446.674   -15446.674    292.93973    292.93973    59328.184    59328.184    83.911146    83.911146 
    7000   -15289.991   -15289.991   -15443.265   -15443.265    296.52018    296.52018    59346.736    59346.736    176.15413    176.15413 
Loop time of 83.1042 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.085 hours/ns, 12.033 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.556     | 82.556     | 82.556     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07891    | 0.07891    | 0.07891    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40953    | 0.40953    | 0.40953    |   0.0 |  0.49
Other   |            | 0.05982    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  536846 ave 536846 max 536846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536846
Ave neighs/atom = 134.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.17220425862, Press = 45.4310705623277
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   -15289.991   -15289.991   -15443.265   -15443.265    296.52018    296.52018    59346.736    59346.736    176.15413    176.15413 
    8000   -15294.973   -15294.973   -15446.694   -15446.694    293.51573    293.51573    59314.635    59314.635     487.8176     487.8176 
Loop time of 82.4994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.916 hours/ns, 12.121 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    | 81.97      | 81.97      | 81.97      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059043   | 0.059043   | 0.059043   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43073    | 0.43073    | 0.43073    |   0.0 |  0.52
Other   |            | 0.03987    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  536902 ave 536902 max 536902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536902
Ave neighs/atom = 134.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.177501280968, Press = 5.83883798601803
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   -15294.973   -15294.973   -15446.694   -15446.694    293.51573    293.51573    59314.635    59314.635     487.8176     487.8176 
    9000   -15291.582   -15291.582   -15442.563   -15442.563    292.08391    292.08391    59352.892    59352.892   -20.883232   -20.883232 
Loop time of 84.4794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.467 hours/ns, 11.837 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.861     | 83.861     | 83.861     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10931    | 0.10931    | 0.10931    |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40888    | 0.40888    | 0.40888    |   0.0 |  0.48
Other   |            | 0.1        |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  536882 ave 536882 max 536882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536882
Ave neighs/atom = 134.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.277388043676, Press = 4.9671469559585
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   -15291.582   -15291.582   -15442.563   -15442.563    292.08391    292.08391    59352.892    59352.892   -20.883232   -20.883232 
   10000   -15295.149   -15295.149   -15447.155   -15447.155    294.06578    294.06578    59375.859    59375.859   -1373.3419   -1373.3419 
Loop time of 78.4558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.101 ns/day, 21.793 hours/ns, 12.746 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.987     | 77.987     | 77.987     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078993   | 0.078993   | 0.078993   |   0.0 |  0.10
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.35035    | 0.35035    | 0.35035    |   0.0 |  0.45
Other   |            | 0.03966    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5876 ave 5876 max 5876 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:  536846 ave 536846 max 536846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536846
Ave neighs/atom = 134.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.928795318213, Press = 5.99665272351686
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   -15295.149   -15295.149   -15447.155   -15447.155    294.06578    294.06578    59375.859    59375.859   -1373.3419   -1373.3419 
   11000   -15290.664   -15290.664   -15443.646   -15443.646    295.95548    295.95548    59389.537    59389.537    -1211.419    -1211.419 
Loop time of 78.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 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    | 77.52      | 77.52      | 77.52      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11919    | 0.11919    | 0.11919    |   0.0 |  0.15
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.37004    | 0.37004    | 0.37004    |   0.0 |  0.47
Other   |            | 0.05978    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536828 ave 536828 max 536828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536828
Ave neighs/atom = 134.207
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.005672485818, Press = 10.6865240692192
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   -15290.664   -15290.664   -15443.646   -15443.646    295.95548    295.95548    59389.537    59389.537    -1211.419    -1211.419 
   12000   -15295.844   -15295.844    -15447.47    -15447.47    293.33122    293.33122    59271.856    59271.856    1590.4158    1590.4158 
Loop time of 87.2432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.755     | 86.755     | 86.755     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11968    | 0.11968    | 0.11968    |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34881    | 0.34881    | 0.34881    |   0.0 |  0.40
Other   |            | 0.01988    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536792 ave 536792 max 536792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536792
Ave neighs/atom = 134.198
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.968726299053, Press = 4.44791413415354
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   -15295.844   -15295.844    -15447.47    -15447.47    293.33122    293.33122    59271.856    59271.856    1590.4158    1590.4158 
   13000   -15289.543   -15289.543   -15441.637   -15441.637    294.23659    294.23659    59372.897    59372.897   -342.37876   -342.37876 
Loop time of 94.6292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.913 ns/day, 26.286 hours/ns, 10.568 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.929     | 93.929     | 93.929     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11946    | 0.11946    | 0.11946    |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54037    | 0.54037    | 0.54037    |   0.0 |  0.57
Other   |            | 0.03991    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  536904 ave 536904 max 536904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536904
Ave neighs/atom = 134.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.957467261029, Press = 0.551986137739965
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   -15289.543   -15289.543   -15441.637   -15441.637    294.23659    294.23659    59372.897    59372.897   -342.37876   -342.37876 
   14000   -15292.809   -15292.809   -15446.685   -15446.685    297.68286    297.68286    59312.634    59312.634    635.53955    635.53955 
Loop time of 93.5402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.924 ns/day, 25.983 hours/ns, 10.691 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.022     | 93.022     | 93.022     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058944   | 0.058944   | 0.058944   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4394     | 0.4394     | 0.4394     |   0.0 |  0.47
Other   |            | 0.01991    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5872 ave 5872 max 5872 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:  536830 ave 536830 max 536830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536830
Ave neighs/atom = 134.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.157086284188, Press = 2.30242892828589
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   -15292.809   -15292.809   -15446.685   -15446.685    297.68286    297.68286    59312.634    59312.634    635.53955    635.53955 
   15000   -15291.616   -15291.616   -15442.157   -15442.157    291.23204    291.23204    59390.133    59390.133    -1018.834    -1018.834 
Loop time of 93.294 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.926 ns/day, 25.915 hours/ns, 10.719 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.747     | 92.747     | 92.747     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059172   | 0.059172   | 0.059172   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39041    | 0.39041    | 0.39041    |   0.0 |  0.42
Other   |            | 0.0975     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  536874 ave 536874 max 536874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536874
Ave neighs/atom = 134.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.032127526302, Press = 4.88713592091126
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   -15291.616   -15291.616   -15442.157   -15442.157    291.23204    291.23204    59390.133    59390.133    -1018.834    -1018.834 
   16000   -15296.296   -15296.296   -15447.676   -15447.676    292.85532    292.85532    59304.721    59304.721     606.8921     606.8921 
Loop time of 93.1164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.928 ns/day, 25.866 hours/ns, 10.739 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.452     | 92.452     | 92.452     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17952    | 0.17952    | 0.17952    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46439    | 0.46439    | 0.46439    |   0.0 |  0.50
Other   |            | 0.02011    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  536810 ave 536810 max 536810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536810
Ave neighs/atom = 134.202
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.970384221721, Press = 0.808745499618569
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   -15296.296   -15296.296   -15447.676   -15447.676    292.85532    292.85532    59304.721    59304.721     606.8921     606.8921 
   17000   -15289.814   -15289.814   -15441.115   -15441.115    292.70227    292.70227    59416.723    59416.723   -1564.1419   -1564.1419 
Loop time of 89.1979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.777 hours/ns, 11.211 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.529     | 88.529     | 88.529     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13122    | 0.13122    | 0.13122    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47574    | 0.47574    | 0.47574    |   0.0 |  0.53
Other   |            | 0.06149    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  536866 ave 536866 max 536866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536866
Ave neighs/atom = 134.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.87639533272, Press = -1.73314505578969
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   -15289.814   -15289.814   -15441.115   -15441.115    292.70227    292.70227    59416.723    59416.723   -1564.1419   -1564.1419 
   18000     -15291.7     -15291.7   -15444.428   -15444.428    295.46214    295.46214    59356.439    59356.439   -340.76989   -340.76989 
Loop time of 84.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.526 hours/ns, 11.807 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.122     | 84.122     | 84.122     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079304   | 0.079304   | 0.079304   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45026    | 0.45026    | 0.45026    |   0.0 |  0.53
Other   |            | 0.03996    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  536804 ave 536804 max 536804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536804
Ave neighs/atom = 134.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.915865195229, Press = 2.6388403250428
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     -15291.7     -15291.7   -15444.428   -15444.428    295.46214    295.46214    59356.439    59356.439   -340.76989   -340.76989 
   19000   -15292.573   -15292.573   -15444.269   -15444.269    293.46723    293.46723    59323.578    59323.578    646.97069    646.97069 
Loop time of 78.0405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.678 hours/ns, 12.814 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    | 77.508     | 77.508     | 77.508     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059674   | 0.059674   | 0.059674   |   0.0 |  0.08
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.43248    | 0.43248    | 0.43248    |   0.0 |  0.55
Other   |            | 0.03999    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536824 ave 536824 max 536824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536824
Ave neighs/atom = 134.206
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.976000590979, Press = 1.08373341162103
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   -15292.573   -15292.573   -15444.269   -15444.269    293.46723    293.46723    59323.578    59323.578    646.97069    646.97069 
   20000   -15293.167   -15293.167   -15443.046   -15443.046    289.95184    289.95184    59355.347    59355.347   -89.539772   -89.539772 
Loop time of 69.3365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.246 ns/day, 19.260 hours/ns, 14.422 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.796     | 68.796     | 68.796     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079699   | 0.079699   | 0.079699   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42115    | 0.42115    | 0.42115    |   0.0 |  0.61
Other   |            | 0.04002    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  536886 ave 536886 max 536886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536886
Ave neighs/atom = 134.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.983398391864, Press = -0.436951310636359
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   -15293.167   -15293.167   -15443.046   -15443.046    289.95184    289.95184    59355.347    59355.347   -89.539772   -89.539772 
   21000   -15292.736   -15292.736    -15443.54    -15443.54    291.74005    291.74005    59454.395    59454.395   -3103.8182   -3103.8182 
Loop time of 65.1899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.768     | 64.768     | 64.768     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07991    | 0.07991    | 0.07991    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32205    | 0.32205    | 0.32205    |   0.0 |  0.49
Other   |            | 0.02013    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  536872 ave 536872 max 536872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536872
Ave neighs/atom = 134.218
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.050747396553, Press = 1.52227126676148
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   -15292.736   -15292.736    -15443.54    -15443.54    291.74005    291.74005    59454.395    59454.395   -3103.8182   -3103.8182 
   22000   -15286.775   -15286.775   -15442.514   -15442.514     301.2872     301.2872     59362.51     59362.51   -39.703261   -39.703261 
Loop time of 59.3733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.455 ns/day, 16.493 hours/ns, 16.843 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.034     | 59.034     | 59.034     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039693   | 0.039693   | 0.039693   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27996    | 0.27996    | 0.27996    |   0.0 |  0.47
Other   |            | 0.02003    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  536712 ave 536712 max 536712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536712
Ave neighs/atom = 134.178
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.16216261625, Press = 0.682657641320911
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   -15286.775   -15286.775   -15442.514   -15442.514     301.2872     301.2872     59362.51     59362.51   -39.703261   -39.703261 
   23000   -15291.875   -15291.875   -15439.998   -15439.998    286.55392    286.55392    59384.646    59384.646   -442.73045   -442.73045 
Loop time of 60.0443 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.679 hours/ns, 16.654 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.624     | 59.624     | 59.624     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039452   | 0.039452   | 0.039452   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32046    | 0.32046    | 0.32046    |   0.0 |  0.53
Other   |            | 0.06044    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  536838 ave 536838 max 536838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536838
Ave neighs/atom = 134.209
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.162179639379, Press = 0.549964864907036
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 
   23000   -15291.875   -15291.875   -15439.998   -15439.998    286.55392    286.55392    59384.646    59384.646   -442.73045   -442.73045 
   24000   -15298.116   -15298.116   -15444.566   -15444.566    283.31701    283.31701    59353.072    59353.072   -368.62427   -368.62427 
Loop time of 73.5602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.433 hours/ns, 13.594 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    | 73.039     | 73.039     | 73.039     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11951    | 0.11951    | 0.11951    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34161    | 0.34161    | 0.34161    |   0.0 |  0.46
Other   |            | 0.06014    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 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:  536776 ave 536776 max 536776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536776
Ave neighs/atom = 134.194
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.137842818029, Press = 3.16801834329448
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 
   24000   -15298.116   -15298.116   -15444.566   -15444.566    283.31701    283.31701    59353.072    59353.072   -368.62427   -368.62427 
   25000   -15293.566   -15293.566   -15444.807   -15444.807    292.58547    292.58547    59296.638    59296.638    1369.0867    1369.0867 
Loop time of 73.6522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.459 hours/ns, 13.577 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    | 73.165     | 73.165     | 73.165     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093595   | 0.093595   | 0.093595   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37317    | 0.37317    | 0.37317    |   0.0 |  0.51
Other   |            | 0.02       |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5871 ave 5871 max 5871 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:  536954 ave 536954 max 536954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536954
Ave neighs/atom = 134.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.015735023605, Press = 1.47500806372402
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 
   25000   -15293.566   -15293.566   -15444.807   -15444.807    292.58547    292.58547    59296.638    59296.638    1369.0867    1369.0867 
   26000   -15294.283   -15294.283   -15446.265   -15446.265    294.01907    294.01907    59295.443    59295.443    1138.0847    1138.0847 
Loop time of 74.4666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.160 ns/day, 20.685 hours/ns, 13.429 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.004     | 74.004     | 74.004     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059586   | 0.059586   | 0.059586   |   0.0 |  0.08
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34329    | 0.34329    | 0.34329    |   0.0 |  0.46
Other   |            | 0.05994    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536926 ave 536926 max 536926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536926
Ave neighs/atom = 134.232
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.000110509729, Press = 1.19619462618443
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 
   26000   -15294.283   -15294.283   -15446.265   -15446.265    294.01907    294.01907    59295.443    59295.443    1138.0847    1138.0847 
   27000   -15290.565   -15290.565   -15444.364   -15444.364     297.5335     297.5335    59372.447    59372.447   -759.42199   -759.42199 
Loop time of 84.2736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.025 ns/day, 23.409 hours/ns, 11.866 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.711     | 83.711     | 83.711     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079757   | 0.079757   | 0.079757   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40283    | 0.40283    | 0.40283    |   0.0 |  0.48
Other   |            | 0.08019    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 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:  536934 ave 536934 max 536934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536934
Ave neighs/atom = 134.233
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.921456573473, Press = 0.626247147526233
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 
   27000   -15290.565   -15290.565   -15444.364   -15444.364     297.5335     297.5335    59372.447    59372.447   -759.42199   -759.42199 
   28000   -15295.426   -15295.426    -15445.56    -15445.56    290.44563    290.44563    59353.488    59353.488   -454.57095   -454.57095 
Loop time of 88.9336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.972 ns/day, 24.704 hours/ns, 11.244 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    | 88.501     | 88.501     | 88.501     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079623   | 0.079623   | 0.079623   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3325     | 0.3325     | 0.3325     |   0.0 |  0.37
Other   |            | 0.02008    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5871 ave 5871 max 5871 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:  536916 ave 536916 max 536916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536916
Ave neighs/atom = 134.229
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.910287839488, Press = 0.551609975686931
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 
   28000   -15295.426   -15295.426    -15445.56    -15445.56    290.44563    290.44563    59353.488    59353.488   -454.57095   -454.57095 
   29000   -15289.288   -15289.288   -15445.366   -15445.366    301.94303    301.94303    59353.076    59353.076   -339.79829   -339.79829 
Loop time of 87.8238 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.984 ns/day, 24.396 hours/ns, 11.386 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.21      | 87.21      | 87.21      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13971    | 0.13971    | 0.13971    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4134     | 0.4134     | 0.4134     |   0.0 |  0.47
Other   |            | 0.06024    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 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:  536864 ave 536864 max 536864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536864
Ave neighs/atom = 134.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.841158034445, Press = 0.871436791113365
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 
   29000   -15289.288   -15289.288   -15445.366   -15445.366    301.94303    301.94303    59353.076    59353.076   -339.79829   -339.79829 
   30000    -15292.83    -15292.83    -15443.69    -15443.69    291.84832    291.84832    59373.026    59373.026   -727.88657   -727.88657 
Loop time of 80.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.431 hours/ns, 12.383 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.072     | 80.072     | 80.072     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11704    | 0.11704    | 0.11704    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50344    | 0.50344    | 0.50344    |   0.0 |  0.62
Other   |            | 0.06061    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5879 ave 5879 max 5879 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:  536886 ave 536886 max 536886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536886
Ave neighs/atom = 134.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.861181158992, Press = 1.33636544681262
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 
   30000    -15292.83    -15292.83    -15443.69    -15443.69    291.84832    291.84832    59373.026    59373.026   -727.88657   -727.88657 
   31000   -15286.826   -15286.826    -15441.13    -15441.13    298.51074    298.51074    59378.741    59378.741   -403.83534   -403.83534 
Loop time of 75.3963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.146 ns/day, 20.943 hours/ns, 13.263 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    | 74.809     | 74.809     | 74.809     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080408   | 0.080408   | 0.080408   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41905    | 0.41905    | 0.41905    |   0.0 |  0.56
Other   |            | 0.08758    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 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:  536920 ave 536920 max 536920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536920
Ave neighs/atom = 134.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.941291705127, Press = 1.518195420252
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 
   31000   -15286.826   -15286.826    -15441.13    -15441.13    298.51074    298.51074    59378.741    59378.741   -403.83534   -403.83534 
   32000   -15294.266   -15294.266   -15445.703   -15445.703    292.96491    292.96491    59354.902    59354.902   -575.19941   -575.19941 
Loop time of 72.0962 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.027 hours/ns, 13.870 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.603     | 71.603     | 71.603     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06444    | 0.06444    | 0.06444    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36807    | 0.36807    | 0.36807    |   0.0 |  0.51
Other   |            | 0.06021    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  536902 ave 536902 max 536902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536902
Ave neighs/atom = 134.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.954128842309, Press = 1.74343233985335
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 
   32000   -15294.266   -15294.266   -15445.703   -15445.703    292.96491    292.96491    59354.902    59354.902   -575.19941   -575.19941 
   33000   -15295.066   -15295.066   -15445.581   -15445.581    291.18195    291.18195    59335.415    59335.415    124.84869    124.84869 
Loop time of 73.2722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.353 hours/ns, 13.648 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.779     | 72.779     | 72.779     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080193   | 0.080193   | 0.080193   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37256    | 0.37256    | 0.37256    |   0.0 |  0.51
Other   |            | 0.04022    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 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:  536932 ave 536932 max 536932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536932
Ave neighs/atom = 134.233
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.895536581271, Press = 0.328409014823724
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 
   33000   -15295.066   -15295.066   -15445.581   -15445.581    291.18195    291.18195    59335.415    59335.415    124.84869    124.84869 
   34000    -15291.16    -15291.16   -15444.485   -15444.485    296.61731    296.61731    59319.693    59319.693    768.62637    768.62637 
Loop time of 64.0474 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.593     | 63.593     | 63.593     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079265   | 0.079265   | 0.079265   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30515    | 0.30515    | 0.30515    |   0.0 |  0.48
Other   |            | 0.07013    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 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:  536842 ave 536842 max 536842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536842
Ave neighs/atom = 134.21
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.966384962594, Press = 0.76708396984382
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 
   34000    -15291.16    -15291.16   -15444.485   -15444.485    296.61731    296.61731    59319.693    59319.693    768.62637    768.62637 
   35000   -15290.738   -15290.738   -15442.074   -15442.074    292.76992    292.76992    59311.011    59311.011    1453.0266    1453.0266 
Loop time of 52.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.636 ns/day, 14.670 hours/ns, 18.935 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.388     | 52.388     | 52.388     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080341   | 0.080341   | 0.080341   |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30232    | 0.30232    | 0.30232    |   0.0 |  0.57
Other   |            | 0.04014    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  536874 ave 536874 max 536874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536874
Ave neighs/atom = 134.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.972346131084, Press = 0.826014998974727
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 
   35000   -15290.738   -15290.738   -15442.074   -15442.074    292.76992    292.76992    59311.011    59311.011    1453.0266    1453.0266 
   36000   -15291.985   -15291.985   -15442.176   -15442.176    290.55633    290.55633     59356.79     59356.79   -15.915819   -15.915819 
Loop time of 60.9671 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.935 hours/ns, 16.402 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.564     | 60.564     | 60.564     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059997   | 0.059997   | 0.059997   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30294    | 0.30294    | 0.30294    |   0.0 |  0.50
Other   |            | 0.04009    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5873 ave 5873 max 5873 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:  536898 ave 536898 max 536898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536898
Ave neighs/atom = 134.225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59347.1727314257

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0