# 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 = 0.000442982 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -15428.871   -15428.871    -15601.08    -15601.08       333.15       333.15    58354.206    58354.206    3152.2102    3152.2102 
    1000   -15234.574   -15234.574   -15414.161   -15414.161    347.42164    347.42164    59514.937    59514.937    732.45233    732.45233 
Loop time of 79.7174 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 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    | 79.292     | 79.292     | 79.292     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058879   | 0.058879   | 0.058879   |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30667    | 0.30667    | 0.30667    |   0.0 |  0.38
Other   |            | 0.05982    |            |       |  0.08

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   -15234.574   -15234.574   -15414.161   -15414.161    347.42164    347.42164    59514.937    59514.937    732.45233    732.45233 
    2000   -15257.328   -15257.328   -15424.757   -15424.757    323.90212    323.90212    59537.389    59537.389   -1969.1966   -1969.1966 
Loop time of 86.2463 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.957 hours/ns, 11.595 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    | 85.612     | 85.612     | 85.612     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11918    | 0.11918    | 0.11918    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.43561    | 0.43561    | 0.43561    |   0.0 |  0.51
Other   |            | 0.0798     |            |       |  0.09

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:  536508 ave 536508 max 536508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536508
Ave neighs/atom = 134.127
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   -15257.328   -15257.328   -15424.757   -15424.757    323.90212    323.90212    59537.389    59537.389   -1969.1966   -1969.1966 
    3000   -15240.883   -15240.883   -15414.155   -15414.155     335.2073     335.2073    59565.333    59565.333   -687.99809   -687.99809 
Loop time of 83.0139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.041 ns/day, 23.059 hours/ns, 12.046 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.419     | 82.419     | 82.419     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099285   | 0.099285   | 0.099285   |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45589    | 0.45589    | 0.45589    |   0.0 |  0.55
Other   |            | 0.03989    |            |       |  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:  536492 ave 536492 max 536492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536492
Ave neighs/atom = 134.123
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   -15240.883   -15240.883   -15414.155   -15414.155     335.2073     335.2073    59565.333    59565.333   -687.99809   -687.99809 
    4000   -15254.993   -15254.993   -15425.782   -15425.782    330.40204    330.40204    59479.835    59479.835   -389.15412   -389.15412 
Loop time of 78.6408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.189     | 78.189     | 78.189     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098557   | 0.098557   | 0.098557   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31305    | 0.31305    | 0.31305    |   0.0 |  0.40
Other   |            | 0.0398     |            |       |  0.05

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:  536398 ave 536398 max 536398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536398
Ave neighs/atom = 134.1
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   -15254.993   -15254.993   -15425.782   -15425.782    330.40204    330.40204    59479.835    59479.835   -389.15412   -389.15412 
    5000     -15247.6     -15247.6   -15422.262   -15422.262    337.89425    337.89425    59446.305    59446.305    1325.5071    1325.5071 
Loop time of 82.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.045 ns/day, 22.974 hours/ns, 12.091 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.313     | 82.313     | 82.313     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058872   | 0.058872   | 0.058872   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31599    | 0.31599    | 0.31599    |   0.0 |  0.38
Other   |            | 0.02002    |            |       |  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:  536562 ave 536562 max 536562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536562
Ave neighs/atom = 134.141
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 = 335.576415150695, Press = -27.1367010050428
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     -15247.6     -15247.6   -15422.262   -15422.262    337.89425    337.89425    59446.305    59446.305    1325.5071    1325.5071 
    6000    -15252.49    -15252.49   -15423.494   -15423.494    330.81847    330.81847    59500.492    59500.492   -573.24315   -573.24315 
Loop time of 80.4991 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.361 hours/ns, 12.423 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.121     | 80.121     | 80.121     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05922    | 0.05922    | 0.05922    |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23929    | 0.23929    | 0.23929    |   0.0 |  0.30
Other   |            | 0.07966    |            |       |  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:  536588 ave 536588 max 536588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536588
Ave neighs/atom = 134.147
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 = 333.469359883466, Press = 18.3521966343443
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    -15252.49    -15252.49   -15423.494   -15423.494    330.81847    330.81847    59500.492    59500.492   -573.24315   -573.24315 
    7000   -15247.975   -15247.975   -15418.824   -15418.824    330.51867    330.51867    59444.565    59444.565    1928.3336    1928.3336 
Loop time of 82.3627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.879 hours/ns, 12.141 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    | 81.864     | 81.864     | 81.864     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099457   | 0.099457   | 0.099457   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35964    | 0.35964    | 0.35964    |   0.0 |  0.44
Other   |            | 0.03987    |            |       |  0.05

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:  536598 ave 536598 max 536598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536598
Ave neighs/atom = 134.149
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 = 333.138060057768, Press = -23.5222807234148
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   -15247.975   -15247.975   -15418.824   -15418.824    330.51867    330.51867    59444.565    59444.565    1928.3336    1928.3336 
    8000   -15250.141   -15250.141    -15423.85    -15423.85    336.05128    336.05128    59489.991    59489.991   -204.29824   -204.29824 
Loop time of 79.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.192 hours/ns, 12.517 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.252     | 79.252     | 79.252     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50071    | 0.50071    | 0.50071    |   0.0 |  0.63
Other   |            | 0.01954    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5892 ave 5892 max 5892 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:  536734 ave 536734 max 536734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536734
Ave neighs/atom = 134.184
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 = 333.339874494194, Press = -12.1099631738868
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   -15250.141   -15250.141    -15423.85    -15423.85    336.05128    336.05128    59489.991    59489.991   -204.29824   -204.29824 
    9000   -15253.263   -15253.263   -15421.446   -15421.446     325.3624     325.3624     59475.15     59475.15     447.8923     447.8923 
Loop time of 80.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.067 ns/day, 22.495 hours/ns, 12.349 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.502     | 80.502     | 80.502     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099062   | 0.099062   | 0.099062   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35992    | 0.35992    | 0.35992    |   0.0 |  0.44
Other   |            | 0.01977    |            |       |  0.02

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:  536522 ave 536522 max 536522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536522
Ave neighs/atom = 134.131
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 = 333.818810627496, Press = 0.209678826447279
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   -15253.263   -15253.263   -15421.446   -15421.446     325.3624     325.3624     59475.15     59475.15     447.8923     447.8923 
   10000   -15244.069   -15244.069   -15418.582   -15418.582    337.60604    337.60604    59558.702    59558.702   -1446.4299   -1446.4299 
Loop time of 79.0398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.956 hours/ns, 12.652 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.551     | 78.551     | 78.551     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099402   | 0.099402   | 0.099402   |   0.0 |  0.13
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36977    | 0.36977    | 0.36977    |   0.0 |  0.47
Other   |            | 0.0199     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5885 ave 5885 max 5885 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:  536554 ave 536554 max 536554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536554
Ave neighs/atom = 134.138
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 = 333.93467660966, Press = -0.944073209579167
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   -15244.069   -15244.069   -15418.582   -15418.582    337.60604    337.60604    59558.702    59558.702   -1446.4299   -1446.4299 
   11000   -15249.923   -15249.923   -15421.925   -15421.925    332.75018    332.75018    59441.634    59441.634    1524.7602    1524.7602 
Loop time of 75.9158 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.088 hours/ns, 13.172 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    | 75.318     | 75.318     | 75.318     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11909    | 0.11909    | 0.11909    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43833    | 0.43833    | 0.43833    |   0.0 |  0.58
Other   |            | 0.03988    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 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:  536508 ave 536508 max 536508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536508
Ave neighs/atom = 134.127
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 = 333.904860399115, Press = -3.44509265807001
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   -15249.923   -15249.923   -15421.925   -15421.925    332.75018    332.75018    59441.634    59441.634    1524.7602    1524.7602 
   12000   -15250.013   -15250.013   -15422.948   -15422.948    334.55497    334.55497    59508.707    59508.707   -654.75394   -654.75394 
Loop time of 82.2741 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.854 hours/ns, 12.154 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    | 81.755     | 81.755     | 81.755     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079099   | 0.079099   | 0.079099   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39989    | 0.39989    | 0.39989    |   0.0 |  0.49
Other   |            | 0.03991    |            |       |  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:  536760 ave 536760 max 536760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536760
Ave neighs/atom = 134.19
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 = 333.905684854297, Press = 6.78637784585647
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   -15250.013   -15250.013   -15422.948   -15422.948    334.55497    334.55497    59508.707    59508.707   -654.75394   -654.75394 
   13000   -15248.741   -15248.741   -15423.343   -15423.343    337.78037    337.78037    59505.094    59505.094   -658.66355   -658.66355 
Loop time of 91.1242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.948 ns/day, 25.312 hours/ns, 10.974 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.505     | 90.505     | 90.505     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099145   | 0.099145   | 0.099145   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49927    | 0.49927    | 0.49927    |   0.0 |  0.55
Other   |            | 0.02044    |            |       |  0.02

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:  536638 ave 536638 max 536638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536638
Ave neighs/atom = 134.16
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 = 333.744309935805, Press = 0.59366052858819
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   -15248.741   -15248.741   -15423.343   -15423.343    337.78037    337.78037    59505.094    59505.094   -658.66355   -658.66355 
   14000   -15247.933   -15247.933   -15422.491   -15422.491    337.69528    337.69528    59466.366    59466.366     727.3481     727.3481 
Loop time of 89.6755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.910 hours/ns, 11.151 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.136     | 89.136     | 89.136     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068316   | 0.068316   | 0.068316   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35127    | 0.35127    | 0.35127    |   0.0 |  0.39
Other   |            | 0.1201     |            |       |  0.13

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:  536636 ave 536636 max 536636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536636
Ave neighs/atom = 134.159
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 = 333.91348956505, Press = -5.40291749409586
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   -15247.933   -15247.933   -15422.491   -15422.491    337.69528    337.69528    59466.366    59466.366     727.3481     727.3481 
   15000   -15245.673   -15245.673   -15419.472   -15419.472    336.22553    336.22553    59486.065    59486.065    539.92329    539.92329 
Loop time of 91.3202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.946 ns/day, 25.367 hours/ns, 10.950 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    | 90.711     | 90.711     | 90.711     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11904    | 0.11904    | 0.11904    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38022    | 0.38022    | 0.38022    |   0.0 |  0.42
Other   |            | 0.1098     |            |       |  0.12

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:  536720 ave 536720 max 536720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536720
Ave neighs/atom = 134.18
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 = 333.829545356624, Press = -1.78487415645815
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   -15245.673   -15245.673   -15419.472   -15419.472    336.22553    336.22553    59486.065    59486.065    539.92329    539.92329 
   16000   -15249.268   -15249.268   -15420.552   -15420.552     331.3601     331.3601    59393.301    59393.301    3071.7346    3071.7346 
Loop time of 89.6265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.896 hours/ns, 11.157 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.925     | 88.925     | 88.925     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14942    | 0.14942    | 0.14942    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45197    | 0.45197    | 0.45197    |   0.0 |  0.50
Other   |            | 0.0999     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5884 ave 5884 max 5884 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:  536714 ave 536714 max 536714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536714
Ave neighs/atom = 134.179
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 = 333.888331334906, Press = -2.01251788731406
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   -15249.268   -15249.268   -15420.552   -15420.552     331.3601     331.3601    59393.301    59393.301    3071.7346    3071.7346 
   17000   -15247.583   -15247.583   -15420.033   -15420.033    333.61515    333.61515    59547.402    59547.402   -1355.4242   -1355.4242 
Loop time of 88.4695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.575 hours/ns, 11.303 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.85      | 87.85      | 87.85      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079264   | 0.079264   | 0.079264   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47937    | 0.47937    | 0.47937    |   0.0 |  0.54
Other   |            | 0.06109    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536914 ave 536914 max 536914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536914
Ave neighs/atom = 134.228
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 = 333.826018534497, Press = 0.431290340381652
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   -15247.583   -15247.583   -15420.033   -15420.033    333.61515    333.61515    59547.402    59547.402   -1355.4242   -1355.4242 
   18000   -15253.175   -15253.175   -15425.319   -15425.319     333.0241     333.0241    59488.892    59488.892   -459.58103   -459.58103 
Loop time of 84.7595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.544 hours/ns, 11.798 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.139     | 84.139     | 84.139     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03915    | 0.03915    | 0.03915    |   0.0 |  0.05
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.52073    | 0.52073    | 0.52073    |   0.0 |  0.61
Other   |            | 0.06017    |            |       |  0.07

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:  536608 ave 536608 max 536608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536608
Ave neighs/atom = 134.152
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 = 333.760427648831, Press = -2.4157798346291
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   -15253.175   -15253.175   -15425.319   -15425.319     333.0241     333.0241    59488.892    59488.892   -459.58103   -459.58103 
   19000   -15249.471   -15249.471   -15419.609   -15419.609    329.14203    329.14203    59490.827    59490.827     454.9698     454.9698 
Loop time of 78.5589 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.822 hours/ns, 12.729 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    | 77.953     | 77.953     | 77.953     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12946    | 0.12946    | 0.12946    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45624    | 0.45624    | 0.45624    |   0.0 |  0.58
Other   |            | 0.01981    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5882 ave 5882 max 5882 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:  536778 ave 536778 max 536778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536778
Ave neighs/atom = 134.195
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 = 333.64633019134, Press = -0.657963106468241
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   -15249.471   -15249.471   -15419.609   -15419.609    329.14203    329.14203    59490.827    59490.827     454.9698     454.9698 
   20000   -15244.663   -15244.663   -15418.327   -15418.327    335.96601    335.96601    59467.537    59467.537    1344.0884    1344.0884 
Loop time of 71.9197 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.201 ns/day, 19.978 hours/ns, 13.904 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    | 71.461     | 71.461     | 71.461     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099439   | 0.099439   | 0.099439   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31996    | 0.31996    | 0.31996    |   0.0 |  0.44
Other   |            | 0.03982    |            |       |  0.06

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:  536552 ave 536552 max 536552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536552
Ave neighs/atom = 134.138
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 = 333.56920342085, Press = 0.312679223170693
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   -15244.663   -15244.663   -15418.327   -15418.327    335.96601    335.96601    59467.537    59467.537    1344.0884    1344.0884 
   21000   -15249.974   -15249.974   -15421.967   -15421.967     332.7329     332.7329    59589.613    59589.613   -2851.0177   -2851.0177 
Loop time of 67.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.279 ns/day, 18.767 hours/ns, 14.802 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.099     | 67.099     | 67.099     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039647   | 0.039647   | 0.039647   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37122    | 0.37122    | 0.37122    |   0.0 |  0.55
Other   |            | 0.04993    |            |       |  0.07

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:  536588 ave 536588 max 536588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536588
Ave neighs/atom = 134.147
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 = 333.599314002704, Press = -0.760697820911298
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   -15249.974   -15249.974   -15421.967   -15421.967     332.7329     332.7329    59589.613    59589.613   -2851.0177   -2851.0177 
   22000   -15247.893   -15247.893    -15419.67    -15419.67     332.3132     332.3132     59505.95     59505.95   -52.517603   -52.517603 
Loop time of 60.2709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.742 hours/ns, 16.592 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.941     | 59.941     | 59.941     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039549   | 0.039549   | 0.039549   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25045    | 0.25045    | 0.25045    |   0.0 |  0.42
Other   |            | 0.03997    |            |       |  0.07

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:  536534 ave 536534 max 536534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536534
Ave neighs/atom = 134.133
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 = 333.562003118548, Press = -0.00630624400617916
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   -15247.893   -15247.893    -15419.67    -15419.67     332.3132     332.3132     59505.95     59505.95   -52.517603   -52.517603 
   23000   -15251.435   -15251.435   -15422.858   -15422.858    331.62826    331.62826    59418.219    59418.219     2022.499     2022.499 
Loop time of 59.6896 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.447 ns/day, 16.580 hours/ns, 16.753 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.229     | 59.229     | 59.229     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079623   | 0.079623   | 0.079623   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34128    | 0.34128    | 0.34128    |   0.0 |  0.57
Other   |            | 0.03993    |            |       |  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:  536648 ave 536648 max 536648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536648
Ave neighs/atom = 134.162
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 = 333.559406397253, Press = -1.03174496684485
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   -15251.435   -15251.435   -15422.858   -15422.858    331.62826    331.62826    59418.219    59418.219     2022.499     2022.499 
   24000   -15248.774   -15248.774   -15424.502   -15424.502    339.95647    339.95647    59491.458    59491.458   -255.93857   -255.93857 
Loop time of 64.6851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.968 hours/ns, 15.460 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.223     | 64.223     | 64.223     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099807   | 0.099807   | 0.099807   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28159    | 0.28159    | 0.28159    |   0.0 |  0.44
Other   |            | 0.08018    |            |       |  0.12

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:  536850 ave 536850 max 536850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536850
Ave neighs/atom = 134.213
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 = 333.439961651079, Press = 0.455546866872456
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   -15248.774   -15248.774   -15424.502   -15424.502    339.95647    339.95647    59491.458    59491.458   -255.93857   -255.93857 
   25000   -15251.839   -15251.839   -15421.493   -15421.493    328.20638    328.20638    59520.773    59520.773    -881.3402    -881.3402 
Loop time of 72.5574 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.155 hours/ns, 13.782 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    | 71.907     | 71.907     | 71.907     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16949    | 0.16949    | 0.16949    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41148    | 0.41148    | 0.41148    |   0.0 |  0.57
Other   |            | 0.06987    |            |       |  0.10

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:  536668 ave 536668 max 536668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536668
Ave neighs/atom = 134.167
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 = 333.383174568643, Press = -1.38609651764281
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   -15251.839   -15251.839   -15421.493   -15421.493    328.20638    328.20638    59520.773    59520.773    -881.3402    -881.3402 
   26000   -15249.545   -15249.545   -15419.722   -15419.722    329.21814    329.21814    59445.786    59445.786    1679.3472    1679.3472 
Loop time of 71.3053 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.807 hours/ns, 14.024 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    | 70.764     | 70.764     | 70.764     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099916   | 0.099916   | 0.099916   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4212     | 0.4212     | 0.4212     |   0.0 |  0.59
Other   |            | 0.01993    |            |       |  0.03

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:  536604 ave 536604 max 536604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536604
Ave neighs/atom = 134.151
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 = 333.290136753054, Press = -2.23875730540238
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   -15249.545   -15249.545   -15419.722   -15419.722    329.21814    329.21814    59445.786    59445.786    1679.3472    1679.3472 
   27000   -15253.203   -15253.203   -15425.452   -15425.452    333.22678    333.22678    59525.449    59525.449    -1630.456    -1630.456 
Loop time of 73.3112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.364 hours/ns, 13.640 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.825     | 72.825     | 72.825     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06959    | 0.06959    | 0.06959    |   0.0 |  0.09
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.37703    | 0.37703    | 0.37703    |   0.0 |  0.51
Other   |            | 0.03982    |            |       |  0.05

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:  536648 ave 536648 max 536648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536648
Ave neighs/atom = 134.162
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 = 333.27400370319, Press = -1.68980925595427
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   -15253.203   -15253.203   -15425.452   -15425.452    333.22678    333.22678    59525.449    59525.449    -1630.456    -1630.456 
   28000   -15249.235   -15249.235   -15422.708   -15422.708    335.59651    335.59651    59391.969    59391.969    2898.3472    2898.3472 
Loop time of 84.9931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.609 hours/ns, 11.766 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.507     | 84.507     | 84.507     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33284    | 0.33284    | 0.33284    |   0.0 |  0.39
Other   |            | 0.02014    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536578 ave 536578 max 536578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536578
Ave neighs/atom = 134.144
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 = 333.183714376407, Press = -1.06971212422798
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   -15249.235   -15249.235   -15422.708   -15422.708    335.59651    335.59651    59391.969    59391.969    2898.3472    2898.3472 
   29000   -15246.959   -15246.959   -15420.316   -15420.316     335.3707     335.3707    59494.588    59494.588    176.77778    176.77778 
Loop time of 83.7257 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.257 hours/ns, 11.944 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.103     | 83.103     | 83.103     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11967    | 0.11967    | 0.11967    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46273    | 0.46273    | 0.46273    |   0.0 |  0.55
Other   |            | 0.04004    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5898 ave 5898 max 5898 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:  536870 ave 536870 max 536870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536870
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 = 333.229575792253, Press = -1.37933284508062
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   -15246.959   -15246.959   -15420.316   -15420.316     335.3707     335.3707    59494.588    59494.588    176.77778    176.77778 
   30000   -15257.013   -15257.013   -15427.076   -15427.076    328.99793    328.99793    59455.938    59455.938    75.088195    75.088195 
Loop time of 81.4947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.060 ns/day, 22.637 hours/ns, 12.271 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.683     | 80.683     | 80.683     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11994    | 0.11994    | 0.11994    |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.64272    | 0.64272    | 0.64272    |   0.0 |  0.79
Other   |            | 0.04909    |            |       |  0.06

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:  536748 ave 536748 max 536748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536748
Ave neighs/atom = 134.187
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 = 333.178217338236, Press = -1.93187846099356
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   -15257.013   -15257.013   -15427.076   -15427.076    328.99793    328.99793    59455.938    59455.938    75.088195    75.088195 
   31000   -15247.058   -15247.058   -15418.558   -15418.558    331.77703    331.77703    59494.517    59494.517    488.42057    488.42057 
Loop time of 76.1921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.164 hours/ns, 13.125 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.584     | 75.584     | 75.584     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095628   | 0.095628   | 0.095628   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46218    | 0.46218    | 0.46218    |   0.0 |  0.61
Other   |            | 0.05035    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 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:  536704 ave 536704 max 536704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536704
Ave neighs/atom = 134.176
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 = 333.119670991399, Press = -0.864506009564682
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   -15247.058   -15247.058   -15418.558   -15418.558    331.77703    331.77703    59494.517    59494.517    488.42057    488.42057 
   32000   -15255.565   -15255.565   -15425.534   -15425.534    328.81678    328.81678     59420.94     59420.94    1379.5375    1379.5375 
Loop time of 73.5472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.430 hours/ns, 13.597 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    | 73.175     | 73.175     | 73.175     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06966    | 0.06966    | 0.06966    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28215    | 0.28215    | 0.28215    |   0.0 |  0.38
Other   |            | 0.02005    |            |       |  0.03

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:  536706 ave 536706 max 536706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536706
Ave neighs/atom = 134.177
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 = 333.056999590254, Press = -1.00967124707133
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   -15255.565   -15255.565   -15425.534   -15425.534    328.81678    328.81678     59420.94     59420.94    1379.5375    1379.5375 
   33000   -15250.025   -15250.025   -15421.005   -15421.005     330.7724     330.7724    59507.553    59507.553   -342.56881   -342.56881 
Loop time of 72.8479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.236 hours/ns, 13.727 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.243     | 72.243     | 72.243     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15964    | 0.15964    | 0.15964    |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40506    | 0.40506    | 0.40506    |   0.0 |  0.56
Other   |            | 0.04024    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5877 ave 5877 max 5877 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:  536730 ave 536730 max 536730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536730
Ave neighs/atom = 134.183
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 = 333.067273581622, Press = 1.58634503688116
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   -15250.025   -15250.025   -15421.005   -15421.005     330.7724     330.7724    59507.553    59507.553   -342.56881   -342.56881 
   34000   -15243.168   -15243.168   -15418.788   -15418.788    339.74922    339.74922    59507.782    59507.782    64.806662    64.806662 
Loop time of 70.0877 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.233 ns/day, 19.469 hours/ns, 14.268 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.617     | 69.617     | 69.617     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16982    | 0.16982    | 0.16982    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28113    | 0.28113    | 0.28113    |   0.0 |  0.40
Other   |            | 0.01988    |            |       |  0.03

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:  536722 ave 536722 max 536722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536722
Ave neighs/atom = 134.18
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 = 333.096635375155, Press = -0.952877111459503
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   -15243.168   -15243.168   -15418.788   -15418.788    339.74922    339.74922    59507.782    59507.782    64.806662    64.806662 
   35000   -15251.135   -15251.135   -15422.612   -15422.612    331.73524    331.73524    59472.312    59472.312    451.20996    451.20996 
Loop time of 61.5874 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.108 hours/ns, 16.237 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.163     | 61.163     | 61.163     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099819   | 0.099819   | 0.099819   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30437    | 0.30437    | 0.30437    |   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:    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:  536658 ave 536658 max 536658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536658
Ave neighs/atom = 134.165
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 = 333.16383765425, Press = 1.27137627602974
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   -15251.135   -15251.135   -15422.612   -15422.612    331.73524    331.73524    59472.312    59472.312    451.20996    451.20996 
   36000   -15248.669   -15248.669   -15417.949   -15417.949    327.48364    327.48364    59421.468    59421.468    2700.3706    2700.3706 
Loop time of 58.6831 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.301 hours/ns, 17.041 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.281     | 58.281     | 58.281     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039867   | 0.039867   | 0.039867   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28214    | 0.28214    | 0.28214    |   0.0 |  0.48
Other   |            | 0.08031    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5896 ave 5896 max 5896 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:  536676 ave 536676 max 536676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536676
Ave neighs/atom = 134.169
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 = 333.131968976171, Press = 0.335562298114782
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 
   36000   -15248.669   -15248.669   -15417.949   -15417.949    327.48364    327.48364    59421.468    59421.468    2700.3706    2700.3706 
   37000   -15253.291   -15253.291   -15422.529   -15422.529    327.40153    327.40153    59512.335    59512.335   -758.92133   -758.92133 
Loop time of 56.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.541 ns/day, 15.574 hours/ns, 17.836 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.694     | 55.694     | 55.694     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059547   | 0.059547   | 0.059547   |   0.0 |  0.11
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.28125    | 0.28125    | 0.28125    |   0.0 |  0.50
Other   |            | 0.03017    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5885 ave 5885 max 5885 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 = 333.145917915573, Press = 0.830358362694232
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 
   37000   -15253.291   -15253.291   -15422.529   -15422.529    327.40153    327.40153    59512.335    59512.335   -758.92133   -758.92133 
   38000   -15250.471   -15250.471   -15422.918   -15422.918    333.61052    333.61052    59492.394    59492.394   -183.74253   -183.74253 
Loop time of 59.6803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.448 ns/day, 16.578 hours/ns, 16.756 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.333     | 59.333     | 59.333     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10015    | 0.10015    | 0.10015    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20668    | 0.20668    | 0.20668    |   0.0 |  0.35
Other   |            | 0.04009    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5884 ave 5884 max 5884 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:  536430 ave 536430 max 536430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536430
Ave neighs/atom = 134.107
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
59493.6339262164

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0