# 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 3.589836478233337*${_u_distance}
variable latticeconst_converted equal 3.589836478233337*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58983647823334
Lattice spacing in x,y,z = 3.58984 3.58984 3.58984
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8984 35.8984 35.8984)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0203991 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46261.956833336    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*1*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46261.956833336*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46261.956833336 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 10 10 10
  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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13916.606   -13916.606   -14068.139   -14068.139       293.15       293.15    46261.957    46261.957    3498.6479    3498.6479 
    1000   -13748.891   -13748.891   -13904.637   -13904.637    301.30178    301.30178    47131.492    47131.492   -244.16693   -244.16693 
Loop time of 78.6457 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.846 hours/ns, 12.715 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.145     | 78.145     | 78.145     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11017    | 0.11017    | 0.11017    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3498     | 0.3498     | 0.3498     |   0.0 |  0.44
Other   |            | 0.04078    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13748.891   -13748.891   -13904.637   -13904.637    301.30178    301.30178    47131.492    47131.492   -244.16693   -244.16693 
    2000    -13764.92    -13764.92   -13915.234   -13915.234    290.79224    290.79224    47092.739    47092.739   -560.82242   -560.82242 
Loop time of 80.3182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 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    | 79.735     | 79.735     | 79.735     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090399   | 0.090399   | 0.090399   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45246    | 0.45246    | 0.45246    |   0.0 |  0.56
Other   |            | 0.04074    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608660 ave 608660 max 608660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608660
Ave neighs/atom = 152.165
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13764.92    -13764.92   -13915.234   -13915.234    290.79224    290.79224    47092.739    47092.739   -560.82242   -560.82242 
    3000   -13755.992   -13755.992   -13906.806   -13906.806    291.76147    291.76147    47094.621    47094.621    498.22207    498.22207 
Loop time of 75.8173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.060 hours/ns, 13.190 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.383     | 75.383     | 75.383     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069821   | 0.069821   | 0.069821   |   0.0 |  0.09
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.32362    | 0.32362    | 0.32362    |   0.0 |  0.43
Other   |            | 0.04049    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608916 ave 608916 max 608916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608916
Ave neighs/atom = 152.229
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13755.992   -13755.992   -13906.806   -13906.806    291.76147    291.76147    47094.621    47094.621    498.22207    498.22207 
    4000    -13762.82    -13762.82   -13913.267   -13913.267    291.05042    291.05042    47090.752    47090.752   -255.81742   -255.81742 
Loop time of 91.5026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.417 hours/ns, 10.929 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91         | 91         | 91         |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14984    | 0.14984    | 0.14984    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29216    | 0.29216    | 0.29216    |   0.0 |  0.32
Other   |            | 0.06057    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609082 ave 609082 max 609082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609082
Ave neighs/atom = 152.27
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13762.82    -13762.82   -13913.267   -13913.267    291.05042    291.05042    47090.752    47090.752   -255.81742   -255.81742 
    5000   -13758.918   -13758.918   -13909.422   -13909.422    291.15994    291.15994    47034.919    47034.919    1755.8011    1755.8011 
Loop time of 93.1156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.928 ns/day, 25.865 hours/ns, 10.739 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    | 92.587     | 92.587     | 92.587     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13222    | 0.13222    | 0.13222    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33303    | 0.33303    | 0.33303    |   0.0 |  0.36
Other   |            | 0.06298    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609114 ave 609114 max 609114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609114
Ave neighs/atom = 152.279
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 = 295.779787390531, Press = 267.549953670619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13758.918   -13758.918   -13909.422   -13909.422    291.15994    291.15994    47034.919    47034.919    1755.8011    1755.8011 
    6000   -13760.339   -13760.339   -13911.013   -13911.013    291.49017    291.49017     47117.84     47117.84   -720.15511   -720.15511 
Loop time of 93.4416 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.925 ns/day, 25.956 hours/ns, 10.702 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    | 92.68      | 92.68      | 92.68      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18779    | 0.18779    | 0.18779    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51724    | 0.51724    | 0.51724    |   0.0 |  0.55
Other   |            | 0.05683    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  611242 ave 611242 max 611242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611242
Ave neighs/atom = 152.81
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 = 292.861233765976, Press = 31.4536687353859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13760.339   -13760.339   -13911.013   -13911.013    291.49017    291.49017     47117.84     47117.84   -720.15511   -720.15511 
    7000   -13760.963   -13760.963   -13912.184   -13912.184    292.54646    292.54646    47095.835    47095.835   -244.51493   -244.51493 
Loop time of 90.3823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.956 ns/day, 25.106 hours/ns, 11.064 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    | 89.828     | 89.828     | 89.828     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11272    | 0.11272    | 0.11272    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33594    | 0.33594    | 0.33594    |   0.0 |  0.37
Other   |            | 0.1053     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608094 ave 608094 max 608094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608094
Ave neighs/atom = 152.024
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 = 293.100613327087, Press = -5.71124870367517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13760.963   -13760.963   -13912.184   -13912.184    292.54646    292.54646    47095.835    47095.835   -244.51493   -244.51493 
    8000   -13757.375   -13757.375   -13911.262   -13911.262    297.70601    297.70601    47053.613    47053.613    1089.4491    1089.4491 
Loop time of 90.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.958 ns/day, 25.051 hours/ns, 11.089 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    | 89.463     | 89.463     | 89.463     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25067    | 0.25067    | 0.25067    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3571     | 0.3571     | 0.3571     |   0.0 |  0.40
Other   |            | 0.1108     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609022 ave 609022 max 609022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609022
Ave neighs/atom = 152.256
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 = 292.976534840252, Press = 1.12156683735334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13757.375   -13757.375   -13911.262   -13911.262    297.70601    297.70601    47053.613    47053.613    1089.4491    1089.4491 
    9000   -13764.515   -13764.515   -13912.383   -13912.383     286.0603     286.0603    47117.052    47117.052   -909.54045   -909.54045 
Loop time of 89.3272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.813 hours/ns, 11.195 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    | 88.796     | 88.796     | 88.796     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17036    | 0.17036    | 0.17036    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27999    | 0.27999    | 0.27999    |   0.0 |  0.31
Other   |            | 0.08068    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609954 ave 609954 max 609954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609954
Ave neighs/atom = 152.488
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 = 292.917826098673, Press = 16.2552352492541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13764.515   -13764.515   -13912.383   -13912.383     286.0603     286.0603    47117.052    47117.052   -909.54045   -909.54045 
   10000   -13758.201   -13758.201   -13910.045   -13910.045     293.7518     293.7518    47149.973    47149.973   -1489.0719   -1489.0719 
Loop time of 89.6251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.896 hours/ns, 11.158 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    | 89.08      | 89.08      | 89.08      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11011    | 0.11011    | 0.11011    |   0.0 |  0.12
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.4065     | 0.4065     | 0.4065     |   0.0 |  0.45
Other   |            | 0.02825    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608356 ave 608356 max 608356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608356
Ave neighs/atom = 152.089
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 = 292.67005606322, Press = -6.79766121616498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13758.201   -13758.201   -13910.045   -13910.045     293.7518     293.7518    47149.973    47149.973   -1489.0719   -1489.0719 
   11000   -13758.985   -13758.985   -13911.446   -13911.446    294.94753    294.94753    47052.948    47052.948     1078.095     1078.095 
Loop time of 89.8828 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.961 ns/day, 24.967 hours/ns, 11.126 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    | 89.275     | 89.275     | 89.275     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11884    | 0.11884    | 0.11884    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39806    | 0.39806    | 0.39806    |   0.0 |  0.44
Other   |            | 0.0908     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608196 ave 608196 max 608196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608196
Ave neighs/atom = 152.049
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 = 292.681830558849, Press = 0.928282540304158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13758.985   -13758.985   -13911.446   -13911.446    294.94753    294.94753    47052.948    47052.948     1078.095     1078.095 
   12000   -13760.544   -13760.544   -13912.157   -13912.157    293.30689    293.30689    47073.329    47073.329    429.46218    429.46218 
Loop time of 87.5729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.987 ns/day, 24.326 hours/ns, 11.419 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    | 87.139     | 87.139     | 87.139     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070271   | 0.070271   | 0.070271   |   0.0 |  0.08
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.32353    | 0.32353    | 0.32353    |   0.0 |  0.37
Other   |            | 0.04044    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  610340 ave 610340 max 610340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610340
Ave neighs/atom = 152.585
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 = 292.980266891334, Press = 3.74393633861708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13760.544   -13760.544   -13912.157   -13912.157    293.30689    293.30689    47073.329    47073.329    429.46218    429.46218 
   13000   -13761.077   -13761.077   -13912.706   -13912.706    293.33709    293.33709    47104.051    47104.051   -545.79999   -545.79999 
Loop time of 85.2093 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.669 hours/ns, 11.736 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.752     | 84.752     | 84.752     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069875   | 0.069875   | 0.069875   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34648    | 0.34648    | 0.34648    |   0.0 |  0.41
Other   |            | 0.04061    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609678 ave 609678 max 609678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609678
Ave neighs/atom = 152.419
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 = 293.205414124396, Press = -0.92432967898519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13761.077   -13761.077   -13912.706   -13912.706    293.33709    293.33709    47104.051    47104.051   -545.79999   -545.79999 
   14000   -13760.701   -13760.701   -13910.718   -13910.718    290.21952    290.21952    47038.447    47038.447    1492.3176    1492.3176 
Loop time of 85.7998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.833 hours/ns, 11.655 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.168     | 85.168     | 85.168     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16023    | 0.16023    | 0.16023    |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41032    | 0.41032    | 0.41032    |   0.0 |  0.48
Other   |            | 0.06093    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608752 ave 608752 max 608752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608752
Ave neighs/atom = 152.188
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 = 293.366374764934, Press = -3.11368538430071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13760.701   -13760.701   -13910.718   -13910.718    290.21952    290.21952    47038.447    47038.447    1492.3176    1492.3176 
   15000   -13758.349   -13758.349   -13910.955   -13910.955    295.22531    295.22531    47053.622    47053.622    1094.7916    1094.7916 
Loop time of 86.3408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.762     | 85.762     | 85.762     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21042    | 0.21042    | 0.21042    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32731    | 0.32731    | 0.32731    |   0.0 |  0.38
Other   |            | 0.04077    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  610720 ave 610720 max 610720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610720
Ave neighs/atom = 152.68
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 = 293.271035230977, Press = 8.21235028375112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13758.349   -13758.349   -13910.955   -13910.955    295.22531    295.22531    47053.622    47053.622    1094.7916    1094.7916 
   16000   -13765.045   -13765.045   -13913.435   -13913.435     287.0708     287.0708    47141.965    47141.965   -1743.1493   -1743.1493 
Loop time of 85.2806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.689 hours/ns, 11.726 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.721     | 84.721     | 84.721     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050133   | 0.050133   | 0.050133   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44076    | 0.44076    | 0.44076    |   0.0 |  0.52
Other   |            | 0.06907    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  610520 ave 610520 max 610520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610520
Ave neighs/atom = 152.63
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 = 293.107618507821, Press = 0.888593206820664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13765.045   -13765.045   -13913.435   -13913.435     287.0708     287.0708    47141.965    47141.965   -1743.1493   -1743.1493 
   17000   -13759.058   -13759.058   -13911.218   -13911.218    294.36336    294.36336    47093.253    47093.253   -54.404272   -54.404272 
Loop time of 88.0699 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.464 hours/ns, 11.355 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    | 87.499     | 87.499     | 87.499     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15023    | 0.15023    | 0.15023    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35952    | 0.35952    | 0.35952    |   0.0 |  0.41
Other   |            | 0.06075    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  607626 ave 607626 max 607626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607626
Ave neighs/atom = 151.906
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 = 293.089905592096, Press = -1.00273182026742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13759.058   -13759.058   -13911.218   -13911.218    294.36336    294.36336    47093.253    47093.253   -54.404272   -54.404272 
   18000   -13758.047   -13758.047   -13909.406   -13909.406    292.81461    292.81461    47072.403    47072.403    786.26234    786.26234 
Loop time of 85.6398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.789 hours/ns, 11.677 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.999     | 84.999     | 84.999     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21062    | 0.21062    | 0.21062    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40884    | 0.40884    | 0.40884    |   0.0 |  0.48
Other   |            | 0.02088    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609090 ave 609090 max 609090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609090
Ave neighs/atom = 152.273
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 = 293.042220501792, Press = 1.47706476396916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13758.047   -13758.047   -13909.406   -13909.406    292.81461    292.81461    47072.403    47072.403    786.26234    786.26234 
   19000   -13761.303   -13761.303   -13913.213   -13913.213     293.8803     293.8803     47119.56     47119.56   -982.75836   -982.75836 
Loop time of 83.6047 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.224 hours/ns, 11.961 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.986     | 82.986     | 82.986     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11035    | 0.11035    | 0.11035    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42765    | 0.42765    | 0.42765    |   0.0 |  0.51
Other   |            | 0.08085    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609896 ave 609896 max 609896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609896
Ave neighs/atom = 152.474
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 = 293.140021518394, Press = 1.0442161462687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13761.303   -13761.303   -13913.213   -13913.213     293.8803     293.8803     47119.56     47119.56   -982.75836   -982.75836 
   20000   -13753.534   -13753.534   -13906.459   -13906.459    295.84388    295.84388     47096.85     47096.85    516.63839    516.63839 
Loop time of 83.0704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.075 hours/ns, 12.038 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    | 82.482     | 82.482     | 82.482     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1101     | 0.1101     | 0.1101     |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44726    | 0.44726    | 0.44726    |   0.0 |  0.54
Other   |            | 0.03067    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608400 ave 608400 max 608400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608400
Ave neighs/atom = 152.1
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 = 293.188913891017, Press = -0.934097178961212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13753.534   -13753.534   -13906.459   -13906.459    295.84388    295.84388     47096.85     47096.85    516.63839    516.63839 
   21000   -13760.672   -13760.672   -13911.672   -13911.672    292.11953    292.11953    47044.905    47044.905    1223.6686    1223.6686 
Loop time of 77.9578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.655 hours/ns, 12.827 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.337     | 77.337     | 77.337     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11172    | 0.11172    | 0.11172    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39808    | 0.39808    | 0.39808    |   0.0 |  0.51
Other   |            | 0.1107     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609430 ave 609430 max 609430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609430
Ave neighs/atom = 152.357
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 = 293.267615808635, Press = 1.43858019014484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13760.672   -13760.672   -13911.672   -13911.672    292.11953    292.11953    47044.905    47044.905    1223.6686    1223.6686 
   22000   -13763.717   -13763.717   -13913.989   -13913.989    290.71226    290.71226     47105.85     47105.85   -788.62996   -788.62996 
Loop time of 72.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.096 hours/ns, 13.822 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.867     | 71.867     | 71.867     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14047    | 0.14047    | 0.14047    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31864    | 0.31864    | 0.31864    |   0.0 |  0.44
Other   |            | 0.02037    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  610602 ave 610602 max 610602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610602
Ave neighs/atom = 152.65
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 = 293.299657796637, Press = 2.27132638315254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13763.717   -13763.717   -13913.989   -13913.989    290.71226    290.71226     47105.85     47105.85   -788.62996   -788.62996 
   23000   -13758.663   -13758.663   -13909.935   -13909.935    292.64578    292.64578    47112.733    47112.733   -514.42982   -514.42982 
Loop time of 70.0494 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.233 ns/day, 19.458 hours/ns, 14.276 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.543     | 69.543     | 69.543     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16966    | 0.16966    | 0.16966    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27588    | 0.27588    | 0.27588    |   0.0 |  0.39
Other   |            | 0.06051    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608306 ave 608306 max 608306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608306
Ave neighs/atom = 152.077
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 = 293.24803155922, Press = -1.40571602832884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13758.663   -13758.663   -13909.935   -13909.935    292.64578    292.64578    47112.733    47112.733   -514.42982   -514.42982 
   24000   -13760.219   -13760.219   -13914.308   -13914.308    298.09664    298.09664    47028.908    47028.908    1423.7135    1423.7135 
Loop time of 77.0483 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.402 hours/ns, 12.979 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.461     | 76.461     | 76.461     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13102    | 0.13102    | 0.13102    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39602    | 0.39602    | 0.39602    |   0.0 |  0.51
Other   |            | 0.06055    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608680 ave 608680 max 608680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608680
Ave neighs/atom = 152.17
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 = 293.189641550367, Press = -0.396402388806533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13760.219   -13760.219   -13914.308   -13914.308    298.09664    298.09664    47028.908    47028.908    1423.7135    1423.7135 
   25000   -13757.366   -13757.366   -13909.818   -13909.818    294.92807    294.92807    47092.202    47092.202    211.42279    211.42279 
Loop time of 72.8327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.231 hours/ns, 13.730 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.246     | 72.246     | 72.246     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16972    | 0.16972    | 0.16972    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35626    | 0.35626    | 0.35626    |   0.0 |  0.49
Other   |            | 0.06036    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  611024 ave 611024 max 611024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611024
Ave neighs/atom = 152.756
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 = 293.180033863271, Press = 3.92354586258224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13757.366   -13757.366   -13909.818   -13909.818    294.92807    294.92807    47092.202    47092.202    211.42279    211.42279 
   26000   -13762.697   -13762.697   -13910.695   -13910.695    286.31232    286.31232    47159.796    47159.796   -1871.9166   -1871.9166 
Loop time of 73.248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.347 hours/ns, 13.652 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.75      | 72.75      | 72.75      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11009    | 0.11009    | 0.11009    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32756    | 0.32756    | 0.32756    |   0.0 |  0.45
Other   |            | 0.06056    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609320 ave 609320 max 609320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609320
Ave neighs/atom = 152.33
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 = 293.176657592843, Press = -0.626416580787655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13762.697   -13762.697   -13910.695   -13910.695    286.31232    286.31232    47159.796    47159.796   -1871.9166   -1871.9166 
   27000   -13759.995   -13759.995   -13910.995   -13910.995    292.12026    292.12026    47069.547    47069.547    688.13447    688.13447 
Loop time of 74.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.608 hours/ns, 13.479 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.652     | 73.652     | 73.652     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050075   | 0.050075   | 0.050075   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44664    | 0.44664    | 0.44664    |   0.0 |  0.60
Other   |            | 0.04056    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  607540 ave 607540 max 607540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607540
Ave neighs/atom = 151.885
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 = 293.221027161017, Press = -0.957460400191835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13759.995   -13759.995   -13910.995   -13910.995    292.12026    292.12026    47069.547    47069.547    688.13447    688.13447 
   28000   -13755.441   -13755.441   -13909.344   -13909.344    297.73566    297.73566    47066.608    47066.608    1066.7182    1066.7182 
Loop time of 71.4279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.051     | 71.051     | 71.051     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089763   | 0.089763   | 0.089763   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26651    | 0.26651    | 0.26651    |   0.0 |  0.37
Other   |            | 0.02061    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609698 ave 609698 max 609698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609698
Ave neighs/atom = 152.424
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 = 293.201351790835, Press = 1.25002488946486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13755.441   -13755.441   -13909.344   -13909.344    297.73566    297.73566    47066.608    47066.608    1066.7182    1066.7182 
   29000   -13761.524   -13761.524   -13910.803   -13910.803    288.79013    288.79013    47084.732    47084.732    168.34351    168.34351 
Loop time of 71.3439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.818 hours/ns, 14.017 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.896     | 70.896     | 70.896     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17023    | 0.17023    | 0.17023    |   0.0 |  0.24
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.23675    | 0.23675    | 0.23675    |   0.0 |  0.33
Other   |            | 0.04047    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609672 ave 609672 max 609672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609672
Ave neighs/atom = 152.418
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 = 293.257307459365, Press = 1.27693841917614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13761.524   -13761.524   -13910.803   -13910.803    288.79013    288.79013    47084.732    47084.732    168.34351    168.34351 
   30000   -13760.459   -13760.459   -13909.358   -13909.358    288.05522    288.05522    47130.395    47130.395   -879.28793   -879.28793 
Loop time of 69.7728 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.238 ns/day, 19.381 hours/ns, 14.332 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.186     | 69.186     | 69.186     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1299     | 0.1299     | 0.1299     |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39608    | 0.39608    | 0.39608    |   0.0 |  0.57
Other   |            | 0.06052    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609494 ave 609494 max 609494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609494
Ave neighs/atom = 152.374
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 = 293.289855265475, Press = -0.718253644975068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13760.459   -13760.459   -13909.358   -13909.358    288.05522    288.05522    47130.395    47130.395   -879.28793   -879.28793 
   31000   -13758.197   -13758.197   -13911.697   -13911.697    296.95632    296.95632    47029.012    47029.012    1733.0123    1733.0123 
Loop time of 68.9233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.145 hours/ns, 14.509 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.496     | 68.496     | 68.496     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070743   | 0.070743   | 0.070743   |   0.0 |  0.10
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.33638    | 0.33638    | 0.33638    |   0.0 |  0.49
Other   |            | 0.0203     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  608276 ave 608276 max 608276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608276
Ave neighs/atom = 152.069
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 = 293.221178101075, Press = -1.16238195008464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13758.197   -13758.197   -13911.697   -13911.697    296.95632    296.95632    47029.012    47029.012    1733.0123    1733.0123 
   32000   -13764.554   -13764.554   -13916.107   -13916.107     293.1889     293.1889     47057.51     47057.51    328.36433    328.36433 
Loop time of 81.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.055 ns/day, 22.758 hours/ns, 12.206 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.472     | 81.472     | 81.472     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070174   | 0.070174   | 0.070174   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36734    | 0.36734    | 0.36734    |   0.0 |  0.45
Other   |            | 0.02045    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  610776 ave 610776 max 610776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610776
Ave neighs/atom = 152.694
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 = 293.16863647645, Press = 2.32310386244415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13764.554   -13764.554   -13916.107   -13916.107     293.1889     293.1889     47057.51     47057.51    328.36433    328.36433 
   33000   -13758.906   -13758.906   -13910.763   -13910.763    293.77825    293.77825    47138.321    47138.321   -1210.5858   -1210.5858 
Loop time of 80.5169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.366 hours/ns, 12.420 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    | 79.979     | 79.979     | 79.979     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12992    | 0.12992    | 0.12992    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36676    | 0.36676    | 0.36676    |   0.0 |  0.46
Other   |            | 0.04066    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  609878 ave 609878 max 609878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609878
Ave neighs/atom = 152.47
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 = 293.118024844198, Press = 0.426729390752954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13758.906   -13758.906   -13910.763   -13910.763    293.77825    293.77825    47138.321    47138.321   -1210.5858   -1210.5858 
   34000   -13763.589   -13763.589   -13915.519   -13915.519    293.91824    293.91824     47071.64     47071.64   -28.711292   -28.711292 
Loop time of 77.7726 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.111 ns/day, 21.604 hours/ns, 12.858 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.325     | 77.325     | 77.325     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069971   | 0.069971   | 0.069971   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31674    | 0.31674    | 0.31674    |   0.0 |  0.41
Other   |            | 0.06061    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  607794 ave 607794 max 607794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 607794
Ave neighs/atom = 151.948
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
47090.8246544875

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0