# 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 4.089974194765093*${_u_distance}
variable latticeconst_converted equal 4.089974194765093*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997419476509
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458002 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6339905204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6339905204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6339905204 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -11248.522   -11248.522   -11400.054   -11400.054       293.15       293.15    68416.634    68416.634    2365.7331    2365.7331 
    1000   -11092.258   -11092.258   -11245.817   -11245.817    297.07015    297.07015    69672.796    69672.796    102.06619    102.06619 
Loop time of 25.2983 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.027 hours/ns, 39.528 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.869     | 24.869     | 24.869     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077785   | 0.077785   | 0.077785   |   0.0 |  0.31
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33139    | 0.33139    | 0.33139    |   0.0 |  1.31
Other   |            | 0.0202     |            |       |  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   -11092.258   -11092.258   -11245.817   -11245.817    297.07015    297.07015    69672.796    69672.796    102.06619    102.06619 
    2000   -11105.741   -11105.741   -11255.149   -11255.149    289.04051    289.04051    69607.415    69607.415   -19.260208   -19.260208 
Loop time of 28.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.023 ns/day, 7.940 hours/ns, 34.983 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    | 28.047     | 28.047     | 28.047     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079016   | 0.079016   | 0.079016   |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.37809    | 0.37809    | 0.37809    |   0.0 |  1.32
Other   |            | 0.08051    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535004 ave 535004 max 535004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535004
Ave neighs/atom = 133.751
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   -11105.741   -11105.741   -11255.149   -11255.149    289.04051    289.04051    69607.415    69607.415   -19.260208   -19.260208 
    3000   -11097.517   -11097.517   -11251.926   -11251.926     298.7145     298.7145    69594.471    69594.471    739.53879    739.53879 
Loop time of 25.9309 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.332 ns/day, 7.203 hours/ns, 38.564 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    | 25.395     | 25.395     | 25.395     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098746   | 0.098746   | 0.098746   |   0.0 |  0.38
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.37689    | 0.37689    | 0.37689    |   0.0 |  1.45
Other   |            | 0.06027    |            |       |  0.23

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:  535444 ave 535444 max 535444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535444
Ave neighs/atom = 133.861
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   -11097.517   -11097.517   -11251.926   -11251.926     298.7145     298.7145    69594.471    69594.471    739.53879    739.53879 
    4000   -11102.266   -11102.266   -11253.087   -11253.087    291.77296    291.77296    69612.177    69612.177    186.70961    186.70961 
Loop time of 27.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.171 ns/day, 7.568 hours/ns, 36.703 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    | 26.711     | 26.711     | 26.711     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11862    | 0.11862    | 0.11862    |   0.0 |  0.44
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35667    | 0.35667    | 0.35667    |   0.0 |  1.31
Other   |            | 0.06016    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535314 ave 535314 max 535314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535314
Ave neighs/atom = 133.828
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   -11102.266   -11102.266   -11253.087   -11253.087    291.77296    291.77296    69612.177    69612.177    186.70961    186.70961 
    5000   -11104.011   -11104.011   -11255.866   -11255.866    293.77337    293.77337    69569.939    69569.939    558.18734    558.18734 
Loop time of 26.7304 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.232 ns/day, 7.425 hours/ns, 37.411 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.153     | 26.153     | 26.153     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11864    | 0.11864    | 0.11864    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39814    | 0.39814    | 0.39814    |   0.0 |  1.49
Other   |            | 0.06041    |            |       |  0.23

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:  535410 ave 535410 max 535410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535410
Ave neighs/atom = 133.852
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 = 289.019853864794, Press = -281.033226074853
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   -11104.011   -11104.011   -11255.866   -11255.866    293.77337    293.77337    69569.939    69569.939    558.18734    558.18734 
    6000   -11098.542   -11098.542   -11252.759   -11252.759    298.34439    298.34439    69619.952    69619.952    174.42624    174.42624 
Loop time of 27.8428 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.103 ns/day, 7.734 hours/ns, 35.916 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    | 27.326     | 27.326     | 27.326     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1196     | 0.1196     | 0.1196     |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3567     | 0.3567     | 0.3567     |   0.0 |  1.28
Other   |            | 0.0403     |            |       |  0.14

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:  535476 ave 535476 max 535476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535476
Ave neighs/atom = 133.869
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 = 292.9281549288, Press = -47.7443813325617
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   -11098.542   -11098.542   -11252.759   -11252.759    298.34439    298.34439    69619.952    69619.952    174.42624    174.42624 
    7000   -11103.625   -11103.625   -11255.332   -11255.332    293.48708    293.48708    69596.731    69596.731    242.60113    242.60113 
Loop time of 27.1947 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.177 ns/day, 7.554 hours/ns, 36.772 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    | 26.745     | 26.745     | 26.745     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098142   | 0.098142   | 0.098142   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32104    | 0.32104    | 0.32104    |   0.0 |  1.18
Other   |            | 0.03047    |            |       |  0.11

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:  535414 ave 535414 max 535414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535414
Ave neighs/atom = 133.853
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 = 292.948199540708, Press = -20.7199983776082
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   -11103.625   -11103.625   -11255.332   -11255.332    293.48708    293.48708    69596.731    69596.731    242.60113    242.60113 
    8000   -11097.519   -11097.519   -11250.416   -11250.416    295.78919    295.78919    69743.041    69743.041   -1471.0434   -1471.0434 
Loop time of 27.3351 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.161 ns/day, 7.593 hours/ns, 36.583 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.887     | 26.887     | 26.887     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10718    | 0.10718    | 0.10718    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32105    | 0.32105    | 0.32105    |   0.0 |  1.17
Other   |            | 0.02009    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535382 ave 535382 max 535382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535382
Ave neighs/atom = 133.845
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 = 293.14012564208, Press = -10.9193565548328
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   -11097.519   -11097.519   -11250.416   -11250.416    295.78919    295.78919    69743.041    69743.041   -1471.0434   -1471.0434 
    9000   -11105.818   -11105.818   -11256.281   -11256.281    291.08101    291.08101    69676.415    69676.415   -1200.9709   -1200.9709 
Loop time of 27.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.146 ns/day, 7.629 hours/ns, 36.411 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.773     | 26.773     | 26.773     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078347   | 0.078347   | 0.078347   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55223    | 0.55223    | 0.55223    |   0.0 |  2.01
Other   |            | 0.06031    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535078 ave 535078 max 535078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535078
Ave neighs/atom = 133.769
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 = 292.811569121789, Press = -0.652703042354664
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   -11105.818   -11105.818   -11256.281   -11256.281    291.08101    291.08101    69676.415    69676.415   -1200.9709   -1200.9709 
   10000   -11099.108   -11099.108   -11252.868   -11252.868    297.46028    297.46028     69600.36     69600.36    400.17217    400.17217 
Loop time of 28.2721 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.056 ns/day, 7.853 hours/ns, 35.371 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.65      | 27.65      | 27.65      |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078368   | 0.078368   | 0.078368   |   0.0 |  0.28
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.4337     | 0.4337     | 0.4337     |   0.0 |  1.53
Other   |            | 0.1104     |            |       |  0.39

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:  535254 ave 535254 max 535254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535254
Ave neighs/atom = 133.814
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 = 292.717252033786, Press = -0.0870794546950942
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   -11099.108   -11099.108   -11252.868   -11252.868    297.46028    297.46028     69600.36     69600.36    400.17217    400.17217 
   11000   -11098.591   -11098.591   -11252.616   -11252.616    297.97087    297.97087    69634.367    69634.367   -39.847307   -39.847307 
Loop time of 27.4448 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.148 ns/day, 7.624 hours/ns, 36.437 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.936     | 26.936     | 26.936     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087836   | 0.087836   | 0.087836   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38048    | 0.38048    | 0.38048    |   0.0 |  1.39
Other   |            | 0.04032    |            |       |  0.15

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:  535376 ave 535376 max 535376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535376
Ave neighs/atom = 133.844
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 = 292.611479298516, Press = -4.55136606780124
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   -11098.591   -11098.591   -11252.616   -11252.616    297.97087    297.97087    69634.367    69634.367   -39.847307   -39.847307 
   12000   -11101.945   -11101.945   -11253.303   -11253.303    292.81243    292.81243    69641.139    69641.139   -321.71786   -321.71786 
Loop time of 26.7886 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.225 ns/day, 7.441 hours/ns, 37.329 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.209     | 26.209     | 26.209     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11821    | 0.11821    | 0.11821    |   0.0 |  0.44
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.4005     | 0.4005     | 0.4005     |   0.0 |  1.50
Other   |            | 0.06047    |            |       |  0.23

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:  535210 ave 535210 max 535210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535210
Ave neighs/atom = 133.803
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 = 292.937059507674, Press = -1.53019617503697
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   -11101.945   -11101.945   -11253.303   -11253.303    292.81243    292.81243    69641.139    69641.139   -321.71786   -321.71786 
   13000   -11101.327   -11101.327   -11253.808   -11253.808    294.98565    294.98565    69613.373    69613.373    94.950815    94.950815 
Loop time of 26.5135 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.259 ns/day, 7.365 hours/ns, 37.717 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.093     | 26.093     | 26.093     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038064   | 0.038064   | 0.038064   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34235    | 0.34235    | 0.34235    |   0.0 |  1.29
Other   |            | 0.04048    |            |       |  0.15

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:  535260 ave 535260 max 535260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535260
Ave neighs/atom = 133.815
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 = 293.099085635046, Press = -1.5369678736152
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   -11101.327   -11101.327   -11253.808   -11253.808    294.98565    294.98565    69613.373    69613.373    94.950815    94.950815 
   14000   -11097.721   -11097.721    -11252.68    -11252.68    299.77807    299.77807    69588.583    69588.583     678.6589     678.6589 
Loop time of 26.4383 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.268 ns/day, 7.344 hours/ns, 37.824 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.847     | 25.847     | 25.847     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058351   | 0.058351   | 0.058351   |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49214    | 0.49214    | 0.49214    |   0.0 |  1.86
Other   |            | 0.04044    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535486 ave 535486 max 535486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535486
Ave neighs/atom = 133.871
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 = 293.136742482281, Press = -1.83814997066635
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   -11097.721   -11097.721    -11252.68    -11252.68    299.77807    299.77807    69588.583    69588.583     678.6589     678.6589 
   15000   -11102.357   -11102.357   -11254.861   -11254.861    295.03084    295.03084    69533.184    69533.184    1261.1377    1261.1377 
Loop time of 26.6018 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.248 ns/day, 7.389 hours/ns, 37.591 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.91      | 25.91      | 25.91      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10831    | 0.10831    | 0.10831    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53335    | 0.53335    | 0.53335    |   0.0 |  2.00
Other   |            | 0.05048    |            |       |  0.19

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:  535286 ave 535286 max 535286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535286
Ave neighs/atom = 133.821
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 = 293.341694485449, Press = -2.04953205072845
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   -11102.357   -11102.357   -11254.861   -11254.861    295.03084    295.03084    69533.184    69533.184    1261.1377    1261.1377 
   16000   -11099.178   -11099.178   -11252.207   -11252.207    296.04618    296.04618    69634.504    69634.504    12.568888    12.568888 
Loop time of 27.2822 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.167 ns/day, 7.578 hours/ns, 36.654 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.722     | 26.722     | 26.722     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098156   | 0.098156   | 0.098156   |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42207    | 0.42207    | 0.42207    |   0.0 |  1.55
Other   |            | 0.04035    |            |       |  0.15

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:  535652 ave 535652 max 535652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535652
Ave neighs/atom = 133.913
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 = 293.297810666131, Press = -4.0228180136224
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   -11099.178   -11099.178   -11252.207   -11252.207    296.04618    296.04618    69634.504    69634.504    12.568888    12.568888 
   17000   -11107.511   -11107.511    -11253.08    -11253.08    281.61376    281.61376    69580.409    69580.409    648.58301    648.58301 
Loop time of 25.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.349 ns/day, 7.167 hours/ns, 38.760 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    | 25.462     | 25.462     | 25.462     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037946   | 0.037946   | 0.037946   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27958    | 0.27958    | 0.27958    |   0.0 |  1.08
Other   |            | 0.02011    |            |       |  0.08

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:  535294 ave 535294 max 535294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535294
Ave neighs/atom = 133.823
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 = 293.175372410628, Press = 0.317716476330459
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   -11107.511   -11107.511    -11253.08    -11253.08    281.61376    281.61376    69580.409    69580.409    648.58301    648.58301 
   18000   -11098.714   -11098.714    -11250.83    -11250.83    294.27879    294.27879    69553.461    69553.461    1525.9799    1525.9799 
Loop time of 26.3524 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.279 ns/day, 7.320 hours/ns, 37.947 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.77      | 25.77      | 25.77      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098204   | 0.098204   | 0.098204   |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44378    | 0.44378    | 0.44378    |   0.0 |  1.68
Other   |            | 0.04002    |            |       |  0.15

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:  535520 ave 535520 max 535520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535520
Ave neighs/atom = 133.88
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 = 293.145253083327, Press = -1.3033261692722
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   -11098.714   -11098.714    -11250.83    -11250.83    294.27879    294.27879    69553.461    69553.461    1525.9799    1525.9799 
   19000   -11103.084   -11103.084   -11253.235   -11253.235     290.4765     290.4765    69609.245    69609.245    243.65675    243.65675 
Loop time of 27.0718 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.192 ns/day, 7.520 hours/ns, 36.939 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.65      | 26.65      | 26.65      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10136    | 0.10136    | 0.10136    |   0.0 |  0.37
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28023    | 0.28023    | 0.28023    |   0.0 |  1.04
Other   |            | 0.04017    |            |       |  0.15

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:  535492 ave 535492 max 535492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535492
Ave neighs/atom = 133.873
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 = 293.044956518016, Press = -0.753433792814782
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   -11103.084   -11103.084   -11253.235   -11253.235     290.4765     290.4765    69609.245    69609.245    243.65675    243.65675 
   20000   -11102.671   -11102.671   -11255.037   -11255.037    294.76146    294.76146    69621.138    69621.138    -135.0244    -135.0244 
Loop time of 25.5152 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.386 ns/day, 7.088 hours/ns, 39.192 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.097     | 25.097     | 25.097     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0979     | 0.0979     | 0.0979     |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28036    | 0.28036    | 0.28036    |   0.0 |  1.10
Other   |            | 0.03987    |            |       |  0.16

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:  535414 ave 535414 max 535414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535414
Ave neighs/atom = 133.853
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 = 293.112075346128, Press = -2.4702665153692
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   -11102.671   -11102.671   -11255.037   -11255.037    294.76146    294.76146    69621.138    69621.138    -135.0244    -135.0244 
   21000   -11097.138   -11097.138   -11251.436   -11251.436    298.49954    298.49954    69700.335    69700.335   -937.76491   -937.76491 
Loop time of 25.0523 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.449 ns/day, 6.959 hours/ns, 39.916 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.372     | 24.372     | 24.372     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11818    | 0.11818    | 0.11818    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48163    | 0.48163    | 0.48163    |   0.0 |  1.92
Other   |            | 0.08061    |            |       |  0.32

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:  535538 ave 535538 max 535538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535538
Ave neighs/atom = 133.885
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 = 293.116767596924, Press = -1.79408749017602
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   -11097.138   -11097.138   -11251.436   -11251.436    298.49954    298.49954    69700.335    69700.335   -937.76491   -937.76491 
   22000   -11101.919   -11101.919   -11251.674   -11251.674    289.71061    289.71061    69676.872    69676.872    -649.1195    -649.1195 
Loop time of 25.6655 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.366 ns/day, 7.129 hours/ns, 38.963 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    | 25.054     | 25.054     | 25.054     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10826    | 0.10826    | 0.10826    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46273    | 0.46273    | 0.46273    |   0.0 |  1.80
Other   |            | 0.04031    |            |       |  0.16

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:  535074 ave 535074 max 535074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535074
Ave neighs/atom = 133.768
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 = 293.260388464958, Press = -1.09867008431898
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   -11101.919   -11101.919   -11251.674   -11251.674    289.71061    289.71061    69676.872    69676.872    -649.1195    -649.1195 
   23000   -11098.589   -11098.589   -11253.004   -11253.004    298.72703    298.72703    69682.869    69682.869   -896.55871   -896.55871 
Loop time of 25.3037 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.029 hours/ns, 39.520 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.791     | 24.791     | 24.791     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057647   | 0.057647   | 0.057647   |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43499    | 0.43499    | 0.43499    |   0.0 |  1.72
Other   |            | 0.02002    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535090 ave 535090 max 535090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535090
Ave neighs/atom = 133.773
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 = 293.283762923769, Press = -1.66891865513755
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   -11098.589   -11098.589   -11253.004   -11253.004    298.72703    298.72703    69682.869    69682.869   -896.55871   -896.55871 
   24000   -11103.083   -11103.083   -11252.701   -11252.701    289.44588    289.44588    69679.313    69679.313   -848.76527   -848.76527 
Loop time of 25.6945 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.363 ns/day, 7.137 hours/ns, 38.919 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    | 24.969     | 24.969     | 24.969     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052895   | 0.052895   | 0.052895   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.61226    | 0.61226    | 0.61226    |   0.0 |  2.38
Other   |            | 0.06052    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535198 ave 535198 max 535198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535198
Ave neighs/atom = 133.799
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 = 293.349981441575, Press = -1.57487820619343
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   -11103.083   -11103.083   -11252.701   -11252.701    289.44588    289.44588    69679.313    69679.313   -848.76527   -848.76527 
   25000   -11099.539   -11099.539   -11251.485   -11251.485    293.94939    293.94939    69695.944    69695.944   -960.73166   -960.73166 
Loop time of 25.6305 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.371 ns/day, 7.120 hours/ns, 39.016 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    | 24.988     | 24.988     | 24.988     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48284    | 0.48284    | 0.48284    |   0.0 |  1.88
Other   |            | 0.0406     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535240 ave 535240 max 535240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535240
Ave neighs/atom = 133.81
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 = 293.359922711934, Press = -1.75708247452629
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   -11099.539   -11099.539   -11251.485   -11251.485    293.94939    293.94939    69695.944    69695.944   -960.73166   -960.73166 
   26000   -11104.997   -11104.997   -11252.817   -11252.817    285.96708    285.96708    69623.789    69623.789   -16.442642   -16.442642 
Loop time of 24.8074 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.483 ns/day, 6.891 hours/ns, 40.311 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    | 24.306     | 24.306     | 24.306     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080059   | 0.080059   | 0.080059   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40098    | 0.40098    | 0.40098    |   0.0 |  1.62
Other   |            | 0.02013    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  535166 ave 535166 max 535166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535166
Ave neighs/atom = 133.792
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 = 293.372874836265, Press = -0.642370294733073
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   -11104.997   -11104.997   -11252.817   -11252.817    285.96708    285.96708    69623.789    69623.789   -16.442642   -16.442642 
   27000   -11099.281   -11099.281   -11252.301   -11252.301    296.02915    296.02915    69626.759    69626.759    78.450527    78.450527 
Loop time of 23.3987 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.693 ns/day, 6.500 hours/ns, 42.737 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    | 22.92      | 22.92      | 22.92      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05801    | 0.05801    | 0.05801    |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39964    | 0.39964    | 0.39964    |   0.0 |  1.71
Other   |            | 0.02051    |            |       |  0.09

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:  535256 ave 535256 max 535256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535256
Ave neighs/atom = 133.814
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 = 293.335840250603, Press = -0.809386743693722
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   -11099.281   -11099.281   -11252.301   -11252.301    296.02915    296.02915    69626.759    69626.759    78.450527    78.450527 
   28000   -11102.869   -11102.869   -11254.418   -11254.418    293.18086    293.18086    69592.541    69592.541    335.15649    335.15649 
Loop time of 25.6868 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.364 ns/day, 7.135 hours/ns, 38.930 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    | 25.177     | 25.177     | 25.177     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098388   | 0.098388   | 0.098388   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35089    | 0.35089    | 0.35089    |   0.0 |  1.37
Other   |            | 0.06023    |            |       |  0.23

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:  535320 ave 535320 max 535320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535320
Ave neighs/atom = 133.83
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 = 293.261559795766, Press = -0.631056414073211
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   -11102.869   -11102.869   -11254.418   -11254.418    293.18086    293.18086    69592.541    69592.541    335.15649    335.15649 
   29000   -11101.568   -11101.568    -11252.09    -11252.09    291.19628    291.19628    69604.301    69604.301    409.38222    409.38222 
Loop time of 25.3919 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.403 ns/day, 7.053 hours/ns, 39.383 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.979     | 24.979     | 24.979     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057996   | 0.057996   | 0.057996   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29432    | 0.29432    | 0.29432    |   0.0 |  1.16
Other   |            | 0.06018    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535304 ave 535304 max 535304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535304
Ave neighs/atom = 133.826
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 = 293.328912405471, Press = -2.71789486777438
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   -11101.568   -11101.568    -11252.09    -11252.09    291.19628    291.19628    69604.301    69604.301    409.38222    409.38222 
   30000   -11094.334   -11094.334   -11247.812   -11247.812    296.91258    296.91258     69647.27     69647.27    379.99959    379.99959 
Loop time of 25.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.391 ns/day, 7.077 hours/ns, 39.248 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    | 24.999     | 24.999     | 24.999     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058346   | 0.058346   | 0.058346   |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36138    | 0.36138    | 0.36138    |   0.0 |  1.42
Other   |            | 0.06039    |            |       |  0.24

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:  535412 ave 535412 max 535412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535412
Ave neighs/atom = 133.853
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 = 293.362905736821, Press = -1.56714028494273
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   -11094.334   -11094.334   -11247.812   -11247.812    296.91258    296.91258     69647.27     69647.27    379.99959    379.99959 
   31000   -11102.004   -11102.004   -11253.481   -11253.481    293.04271    293.04271    69655.115    69655.115     -553.204     -553.204 
Loop time of 25.5077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.387 ns/day, 7.085 hours/ns, 39.204 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    | 24.95      | 24.95      | 24.95      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13849    | 0.13849    | 0.13849    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37857    | 0.37857    | 0.37857    |   0.0 |  1.48
Other   |            | 0.04057    |            |       |  0.16

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:  535192 ave 535192 max 535192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535192
Ave neighs/atom = 133.798
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 = 293.404187719507, Press = -0.239573131907835
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   -11102.004   -11102.004   -11253.481   -11253.481    293.04271    293.04271    69655.115    69655.115     -553.204     -553.204 
   32000   -11100.148   -11100.148   -11253.902   -11253.902    297.44791    297.44791    69571.787    69571.787    803.02792    803.02792 
Loop time of 25.1415 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.437 ns/day, 6.984 hours/ns, 39.775 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.679     | 24.679     | 24.679     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08053    | 0.08053    | 0.08053    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36156    | 0.36156    | 0.36156    |   0.0 |  1.44
Other   |            | 0.02029    |            |       |  0.08

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:  535300 ave 535300 max 535300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535300
Ave neighs/atom = 133.825
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 = 293.40599390151, Press = -0.446013736992388
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   -11100.148   -11100.148   -11253.902   -11253.902    297.44791    297.44791    69571.787    69571.787    803.02792    803.02792 
   33000   -11102.239   -11102.239   -11253.169   -11253.169    291.98337    291.98337    69632.875    69632.875   -175.05293   -175.05293 
Loop time of 25.5313 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.384 ns/day, 7.092 hours/ns, 39.168 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.051     | 25.051     | 25.051     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09811    | 0.09811    | 0.09811    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3419     | 0.3419     | 0.3419     |   0.0 |  1.34
Other   |            | 0.04031    |            |       |  0.16

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:  535614 ave 535614 max 535614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535614
Ave neighs/atom = 133.904
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 = 293.343960111172, Press = -1.03236084996038
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   -11102.239   -11102.239   -11253.169   -11253.169    291.98337    291.98337    69632.875    69632.875   -175.05293   -175.05293 
   34000   -11104.242   -11104.242   -11255.106   -11255.106    291.85662    291.85662    69601.938    69601.938    42.624976    42.624976 
Loop time of 24.8988 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.470 ns/day, 6.916 hours/ns, 40.163 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.262     | 24.262     | 24.262     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098531   | 0.098531   | 0.098531   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47783    | 0.47783    | 0.47783    |   0.0 |  1.92
Other   |            | 0.06046    |            |       |  0.24

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:  535280 ave 535280 max 535280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535280
Ave neighs/atom = 133.82
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 = 293.344038386928, Press = -1.22888665005603
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   -11104.242   -11104.242   -11255.106   -11255.106    291.85662    291.85662    69601.938    69601.938    42.624976    42.624976 
   35000   -11101.144   -11101.144   -11250.473   -11250.473    288.88709    288.88709    69605.347    69605.347    614.87486    614.87486 
Loop time of 25.7735 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.352 ns/day, 7.159 hours/ns, 38.800 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    | 25.183     | 25.183     | 25.183     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098556   | 0.098556   | 0.098556   |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43208    | 0.43208    | 0.43208    |   0.0 |  1.68
Other   |            | 0.06009    |            |       |  0.23

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:  535382 ave 535382 max 535382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535382
Ave neighs/atom = 133.845
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
69629.8255813216

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0