# 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 4.049994595348835*${_u_distance}
variable latticeconst_converted equal 4.049994595348835*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999459534883
Lattice spacing in x,y,z = 4.04999 4.04999 4.04999
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4999 40.4999 40.4999)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000385046 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_667696763561_000-files/b'AlCu.adp' Al
Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66429.8590509824    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*1*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66429.8590509824*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66429.8590509824 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    66429.859    66429.859    2436.4724    2436.4724 
    1000   -13129.672   -13129.672   -13292.383   -13292.383     314.7753     314.7753    67057.566    67057.566     1302.819     1302.819 
Loop time of 57.2446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.901 hours/ns, 17.469 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.697     | 56.697     | 56.697     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19066    | 0.19066    | 0.19066    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29594    | 0.29594    | 0.29594    |   0.0 |  0.52
Other   |            | 0.06069    |            |       |  0.11

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:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.672   -13129.672   -13292.383   -13292.383     314.7753     314.7753    67057.566    67057.566     1302.819     1302.819 
    2000   -13138.851   -13138.851   -13289.536   -13289.536    291.51049    291.51049    67101.178    67101.178    451.00078    451.00078 
Loop time of 58.7871 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.470 ns/day, 16.330 hours/ns, 17.011 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.078     | 58.078     | 58.078     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17048    | 0.17048    | 0.17048    |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4178     | 0.4178     | 0.4178     |   0.0 |  0.71
Other   |            | 0.1207     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8090 ave 8090 max 8090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279082 ave 279082 max 279082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279082
Ave neighs/atom = 69.7705
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13138.851   -13138.851   -13289.536   -13289.536    291.51049    291.51049    67101.178    67101.178    451.00078    451.00078 
    3000   -13138.537   -13138.537   -13288.055   -13288.055    289.25139    289.25139    67143.412    67143.412    123.40683    123.40683 
Loop time of 58.4283 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.72      | 57.72      | 57.72      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090189   | 0.090189   | 0.090189   |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.53738    | 0.53738    | 0.53738    |   0.0 |  0.92
Other   |            | 0.08071    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8094 ave 8094 max 8094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278990 ave 278990 max 278990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278990
Ave neighs/atom = 69.7475
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13138.537   -13138.537   -13288.055   -13288.055    289.25139    289.25139    67143.412    67143.412    123.40683    123.40683 
    4000   -13134.233   -13134.233   -13289.102   -13289.102    299.60394    299.60394    67158.575    67158.575   -3.5476026   -3.5476026 
Loop time of 57.7518 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.496 ns/day, 16.042 hours/ns, 17.315 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.048     | 57.048     | 57.048     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10924    | 0.10924    | 0.10924    |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55479    | 0.55479    | 0.55479    |   0.0 |  0.96
Other   |            | 0.04021    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8065 ave 8065 max 8065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278978 ave 278978 max 278978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278978
Ave neighs/atom = 69.7445
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.233   -13134.233   -13289.102   -13289.102    299.60394    299.60394    67158.575    67158.575   -3.5476026   -3.5476026 
    5000   -13140.218   -13140.218   -13291.068   -13291.068    291.83133    291.83133    67145.015    67145.015   -32.474772   -32.474772 
Loop time of 58.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.476 ns/day, 16.262 hours/ns, 17.082 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.838     | 57.838     | 57.838     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20981    | 0.20981    | 0.20981    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45403    | 0.45403    | 0.45403    |   0.0 |  0.78
Other   |            | 0.04052    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8070 ave 8070 max 8070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278933 ave 278933 max 278933 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278933
Ave neighs/atom = 69.7332
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 = 291.094419514279, Press = 447.441195304005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13140.218   -13140.218   -13291.068   -13291.068    291.83133    291.83133    67145.015    67145.015   -32.474772   -32.474772 
    6000   -13134.593   -13134.593   -13287.123   -13287.123    295.07896    295.07896    67202.383    67202.383   -430.51613   -430.51613 
Loop time of 57.1556 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.877 hours/ns, 17.496 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.443     | 56.443     | 56.443     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070195   | 0.070195   | 0.070195   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.60159    | 0.60159    | 0.60159    |   0.0 |  1.05
Other   |            | 0.04093    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8076 ave 8076 max 8076 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278982 ave 278982 max 278982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278982
Ave neighs/atom = 69.7455
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 = 292.805700182987, Press = 53.1779972633522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.593   -13134.593   -13287.123   -13287.123    295.07896    295.07896    67202.383    67202.383   -430.51613   -430.51613 
    7000   -13140.798   -13140.798   -13292.957   -13292.957    294.36095    294.36095    67228.481    67228.481   -1174.1144   -1174.1144 
Loop time of 55.8735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.520 hours/ns, 17.898 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.264     | 55.264     | 55.264     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17017    | 0.17017    | 0.17017    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39897    | 0.39897    | 0.39897    |   0.0 |  0.71
Other   |            | 0.04032    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8042 ave 8042 max 8042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278902 ave 278902 max 278902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278902
Ave neighs/atom = 69.7255
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 = 293.040295859086, Press = 24.6751960194622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13140.798   -13140.798   -13292.957   -13292.957    294.36095    294.36095    67228.481    67228.481   -1174.1144   -1174.1144 
    8000   -13135.206   -13135.206   -13286.319   -13286.319    292.33768    292.33768    67216.714    67216.714    -730.0419    -730.0419 
Loop time of 54.3722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.103 hours/ns, 18.392 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.592     | 53.592     | 53.592     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22049    | 0.22049    | 0.22049    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49908    | 0.49908    | 0.49908    |   0.0 |  0.92
Other   |            | 0.06056    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8096 ave 8096 max 8096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278890 ave 278890 max 278890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278890
Ave neighs/atom = 69.7225
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 = 292.756134029423, Press = 9.45316892277567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13135.206   -13135.206   -13286.319   -13286.319    292.33768    292.33768    67216.714    67216.714    -730.0419    -730.0419 
    9000   -13140.482   -13140.482   -13291.256   -13291.256    291.68257    291.68257    67176.765    67176.765   -389.38361   -389.38361 
Loop time of 54.8226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.576 ns/day, 15.229 hours/ns, 18.241 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    | 54.212     | 54.212     | 54.212     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14998    | 0.14998    | 0.14998    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39977    | 0.39977    | 0.39977    |   0.0 |  0.73
Other   |            | 0.06061    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8037 ave 8037 max 8037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278878 ave 278878 max 278878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278878
Ave neighs/atom = 69.7195
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 = 292.493215835795, Press = 4.80536390570138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13140.482   -13140.482   -13291.256   -13291.256    291.68257    291.68257    67176.765    67176.765   -389.38361   -389.38361 
   10000   -13134.756   -13134.756    -13286.83    -13286.83     294.1975     294.1975    67180.332    67180.332   -193.61968   -193.61968 
Loop time of 54.8162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.576 ns/day, 15.227 hours/ns, 18.243 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    | 54.145     | 54.145     | 54.145     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17068    | 0.17068    | 0.17068    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46023    | 0.46023    | 0.46023    |   0.0 |  0.84
Other   |            | 0.04069    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8092 ave 8092 max 8092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278928 ave 278928 max 278928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278928
Ave neighs/atom = 69.732
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 = 292.867813154464, Press = 2.37804907691467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13134.756   -13134.756    -13286.83    -13286.83     294.1975     294.1975    67180.332    67180.332   -193.61968   -193.61968 
   11000   -13134.882   -13134.882   -13286.604   -13286.604    293.51726    293.51726    67180.513    67180.513   -270.06845   -270.06845 
Loop time of 51.4195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.680 ns/day, 14.283 hours/ns, 19.448 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.672     | 50.672     | 50.672     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11295    | 0.11295    | 0.11295    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5944     | 0.5944     | 0.5944     |   0.0 |  1.16
Other   |            | 0.04044    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8035 ave 8035 max 8035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278900 ave 278900 max 278900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278900
Ave neighs/atom = 69.725
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 = 292.953131881355, Press = 1.44593874869625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13134.882   -13134.882   -13286.604   -13286.604    293.51726    293.51726    67180.513    67180.513   -270.06845   -270.06845 
   12000   -13139.799   -13139.799   -13290.303   -13290.303    291.15982    291.15982    67130.103    67130.103    208.49394    208.49394 
Loop time of 52.9883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.719 hours/ns, 18.872 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    | 52.398     | 52.398     | 52.398     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12949    | 0.12949    | 0.12949    |   0.0 |  0.24
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.40024    | 0.40024    | 0.40024    |   0.0 |  0.76
Other   |            | 0.06064    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8049 ave 8049 max 8049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278882 ave 278882 max 278882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278882
Ave neighs/atom = 69.7205
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 = 292.985340419113, Press = 0.450796859002454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13139.799   -13139.799   -13290.303   -13290.303    291.15982    291.15982    67130.103    67130.103    208.49394    208.49394 
   13000   -13135.327   -13135.327   -13288.233   -13288.233    295.80673    295.80673    67100.617    67100.617    686.69613    686.69613 
Loop time of 49.4097 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.725 hours/ns, 20.239 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    | 48.717     | 48.717     | 48.717     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11167    | 0.11167    | 0.11167    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54086    | 0.54086    | 0.54086    |   0.0 |  1.09
Other   |            | 0.04049    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8086 ave 8086 max 8086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278948 ave 278948 max 278948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278948
Ave neighs/atom = 69.737
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 = 293.214852761536, Press = -1.76528573494629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13135.327   -13135.327   -13288.233   -13288.233    295.80673    295.80673    67100.617    67100.617    686.69613    686.69613 
   14000   -13135.693   -13135.693    -13289.42    -13289.42    297.39578    297.39578    67071.014    67071.014     966.0756     966.0756 
Loop time of 46.1482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.872 ns/day, 12.819 hours/ns, 21.669 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.572     | 45.572     | 45.572     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10989    | 0.10989    | 0.10989    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42607    | 0.42607    | 0.42607    |   0.0 |  0.92
Other   |            | 0.04055    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8021 ave 8021 max 8021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279042 ave 279042 max 279042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279042
Ave neighs/atom = 69.7605
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 = 293.298741635327, Press = 0.74077162669807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13135.693   -13135.693    -13289.42    -13289.42    297.39578    297.39578    67071.014    67071.014     966.0756     966.0756 
   15000   -13137.044   -13137.044   -13287.732   -13287.732    291.51746    291.51746    67061.749    67061.749    1219.8269    1219.8269 
Loop time of 39.8259 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.169 ns/day, 11.063 hours/ns, 25.109 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.497     | 39.497     | 39.497     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049417   | 0.049417   | 0.049417   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25923    | 0.25923    | 0.25923    |   0.0 |  0.65
Other   |            | 0.02017    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8087 ave 8087 max 8087 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279043 ave 279043 max 279043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279043
Ave neighs/atom = 69.7608
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 = 293.396816431386, Press = 2.29606220942812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13137.044   -13137.044   -13287.732   -13287.732    291.51746    291.51746    67061.749    67061.749    1219.8269    1219.8269 
   16000    -13134.46    -13134.46   -13288.563   -13288.563    298.12276    298.12276    67073.204    67073.204    983.46452    983.46452 
Loop time of 38.9753 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.826 hours/ns, 25.657 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    | 38.487     | 38.487     | 38.487     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10933    | 0.10933    | 0.10933    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33834    | 0.33834    | 0.33834    |   0.0 |  0.87
Other   |            | 0.04034    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8041 ave 8041 max 8041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279031 ave 279031 max 279031 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279031
Ave neighs/atom = 69.7578
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 = 293.40362841785, Press = 3.36187169227537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13134.46    -13134.46   -13288.563   -13288.563    298.12276    298.12276    67073.204    67073.204    983.46452    983.46452 
   17000   -13138.148   -13138.148   -13288.655   -13288.655     291.1664     291.1664    67077.101    67077.101    876.09673    876.09673 
Loop time of 38.2848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.257 ns/day, 10.635 hours/ns, 26.120 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.715     | 37.715     | 37.715     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069217   | 0.069217   | 0.069217   |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44037    | 0.44037    | 0.44037    |   0.0 |  1.15
Other   |            | 0.06011    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8067 ave 8067 max 8067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278956 ave 278956 max 278956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278956
Ave neighs/atom = 69.739
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 = 293.563032982897, Press = 3.88581475301249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13138.148   -13138.148   -13288.655   -13288.655     291.1664     291.1664    67077.101    67077.101    876.09673    876.09673 
   18000    -13132.17    -13132.17   -13286.154   -13286.154    297.89177    297.89177    67138.546    67138.546    395.50522    395.50522 
Loop time of 37.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.400 hours/ns, 26.710 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.009     | 37.009     | 37.009     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090018   | 0.090018   | 0.090018   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29982    | 0.29982    | 0.29982    |   0.0 |  0.80
Other   |            | 0.04043    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8072 ave 8072 max 8072 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278985 ave 278985 max 278985 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278985
Ave neighs/atom = 69.7463
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 = 293.619427040208, Press = 2.81530208983939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13132.17    -13132.17   -13286.154   -13286.154    297.89177    297.89177    67138.546    67138.546    395.50522    395.50522 
   19000   -13139.252   -13139.252   -13290.793   -13290.793     293.1662     293.1662    67116.819    67116.819    292.04422    292.04422 
Loop time of 42.8363 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.017 ns/day, 11.899 hours/ns, 23.345 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.466     | 42.466     | 42.466     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089697   | 0.089697   | 0.089697   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25988    | 0.25988    | 0.25988    |   0.0 |  0.61
Other   |            | 0.02074    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8027 ave 8027 max 8027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278992 ave 278992 max 278992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278992
Ave neighs/atom = 69.748
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 = 293.603012775545, Press = 2.95693310357562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13139.252   -13139.252   -13290.793   -13290.793     293.1662     293.1662    67116.819    67116.819    292.04422    292.04422 
   20000   -13138.289   -13138.289   -13290.148   -13290.148     293.7806     293.7806    67130.492    67130.492    196.54387    196.54387 
Loop time of 43.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.069 hours/ns, 23.017 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    | 42.932     | 42.932     | 42.932     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06991    | 0.06991    | 0.06991    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38431    | 0.38431    | 0.38431    |   0.0 |  0.88
Other   |            | 0.06057    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8082 ave 8082 max 8082 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278990 ave 278990 max 278990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278990
Ave neighs/atom = 69.7475
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 = 293.67633962889, Press = 4.59057268746962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13138.289   -13138.289   -13290.148   -13290.148     293.7806     293.7806    67130.492    67130.492    196.54387    196.54387 
   21000   -13137.287   -13137.287   -13288.871   -13288.871    293.24895    293.24895    67203.497    67203.497   -670.33769   -670.33769 
Loop time of 40.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.138 ns/day, 11.223 hours/ns, 24.751 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.015     | 40.015     | 40.015     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089234   | 0.089234   | 0.089234   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27873    | 0.27873    | 0.27873    |   0.0 |  0.69
Other   |            | 0.02035    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8026 ave 8026 max 8026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278971 ave 278971 max 278971 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278971
Ave neighs/atom = 69.7428
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 = 293.677033325153, Press = 4.47885790453758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13137.287   -13137.287   -13288.871   -13288.871    293.24895    293.24895    67203.497    67203.497   -670.33769   -670.33769 
   22000   -13135.729   -13135.729    -13288.63    -13288.63    295.79795    295.79795    67210.971    67210.971   -716.22386   -716.22386 
Loop time of 41.5404 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.15      | 41.15      | 41.15      |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11993    | 0.11993    | 0.11993    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24939    | 0.24939    | 0.24939    |   0.0 |  0.60
Other   |            | 0.02068    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8033 ave 8033 max 8033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278867 ave 278867 max 278867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278867
Ave neighs/atom = 69.7168
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 = 293.654741657846, Press = 2.53991245312972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13135.729   -13135.729    -13288.63    -13288.63    295.79795    295.79795    67210.971    67210.971   -716.22386   -716.22386 
   23000   -13138.027   -13138.027   -13288.078   -13288.078    290.28342    290.28342    67205.411    67205.411   -639.30198   -639.30198 
Loop time of 44.9435 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.922 ns/day, 12.484 hours/ns, 22.250 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.513     | 44.513     | 44.513     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089614   | 0.089614   | 0.089614   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28076    | 0.28076    | 0.28076    |   0.0 |  0.62
Other   |            | 0.06052    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8031 ave 8031 max 8031 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278868 ave 278868 max 278868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278868
Ave neighs/atom = 69.717
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 = 293.624689052884, Press = 0.975616129192724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13138.027   -13138.027   -13288.078   -13288.078    290.28342    290.28342    67205.411    67205.411   -639.30198   -639.30198 
   24000    -13135.62    -13135.62   -13286.851   -13286.851    292.56645    292.56645    67193.438    67193.438   -392.16854   -392.16854 
Loop time of 45.1749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.549 hours/ns, 22.136 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    | 44.544     | 44.544     | 44.544     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18011    | 0.18011    | 0.18011    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40997    | 0.40997    | 0.40997    |   0.0 |  0.91
Other   |            | 0.04081    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8005 ave 8005 max 8005 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278912 ave 278912 max 278912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278912
Ave neighs/atom = 69.728
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 = 293.585735175113, Press = 0.874144623253944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13135.62    -13135.62   -13286.851   -13286.851    292.56645    292.56645    67193.438    67193.438   -392.16854   -392.16854 
   25000   -13137.414   -13137.414   -13291.204   -13291.204      297.516      297.516    67142.287    67142.287    22.271829    22.271829 
Loop time of 45.0279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.919 ns/day, 12.508 hours/ns, 22.208 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    | 44.406     | 44.406     | 44.406     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11115    | 0.11115    | 0.11115    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45022    | 0.45022    | 0.45022    |   0.0 |  1.00
Other   |            | 0.06064    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8042 ave 8042 max 8042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278846 ave 278846 max 278846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278846
Ave neighs/atom = 69.7115
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 = 293.588405658096, Press = 0.0768564722341572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13137.414   -13137.414   -13291.204   -13291.204      297.516      297.516    67142.287    67142.287    22.271829    22.271829 
   26000   -13135.811   -13135.811   -13289.568   -13289.568     297.4526     297.4526    67079.295    67079.295     978.0612     978.0612 
Loop time of 44.4316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.945 ns/day, 12.342 hours/ns, 22.507 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.829     | 43.829     | 43.829     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13305    | 0.13305    | 0.13305    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34843    | 0.34843    | 0.34843    |   0.0 |  0.78
Other   |            | 0.1207     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8072 ave 8072 max 8072 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278921 ave 278921 max 278921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278921
Ave neighs/atom = 69.7302
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 = 293.538932635513, Press = -0.393073593916725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13135.811   -13135.811   -13289.568   -13289.568     297.4526     297.4526    67079.295    67079.295     978.0612     978.0612 
   27000   -13143.267   -13143.267   -13291.913   -13291.913    287.56672    287.56672    67027.414    67027.414    1317.2268    1317.2268 
Loop time of 45.6396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.893 ns/day, 12.678 hours/ns, 21.911 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.106     | 45.106     | 45.106     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11089    | 0.11089    | 0.11089    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38126    | 0.38126    | 0.38126    |   0.0 |  0.84
Other   |            | 0.04097    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8104 ave 8104 max 8104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279016 ave 279016 max 279016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279016
Ave neighs/atom = 69.754
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 = 293.458973270622, Press = 0.511847722763318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13143.267   -13143.267   -13291.913   -13291.913    287.56672    287.56672    67027.414    67027.414    1317.2268    1317.2268 
   28000   -13136.998   -13136.998   -13289.297   -13289.297    294.63251    294.63251     67101.12     67101.12    621.66298    621.66298 
Loop time of 45.3584 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.905 ns/day, 12.600 hours/ns, 22.047 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    | 44.776     | 44.776     | 44.776     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15106    | 0.15106    | 0.15106    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37059    | 0.37059    | 0.37059    |   0.0 |  0.82
Other   |            | 0.06087    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8057 ave 8057 max 8057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279165 ave 279165 max 279165 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279165
Ave neighs/atom = 69.7913
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 = 293.415539786147, Press = 1.23460906308095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13136.998   -13136.998   -13289.297   -13289.297    294.63251    294.63251     67101.12     67101.12    621.66298    621.66298 
   29000   -13133.274   -13133.274   -13286.163   -13286.163    295.77324    295.77324    67127.673    67127.673    464.50795    464.50795 
Loop time of 45.5869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.895 ns/day, 12.663 hours/ns, 21.936 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.055     | 45.055     | 45.055     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070516   | 0.070516   | 0.070516   |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4208     | 0.4208     | 0.4208     |   0.0 |  0.92
Other   |            | 0.0407     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8058 ave 8058 max 8058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279047 ave 279047 max 279047 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279047
Ave neighs/atom = 69.7618
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 = 293.357793142362, Press = 1.57663300846856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13133.274   -13133.274   -13286.163   -13286.163    295.77324    295.77324    67127.673    67127.673    464.50795    464.50795 
   30000   -13138.198   -13138.198    -13289.63    -13289.63     292.9563     292.9563      67134.9      67134.9    241.56314    241.56314 
Loop time of 44.5744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.938 ns/day, 12.382 hours/ns, 22.434 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.025     | 44.025     | 44.025     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13033    | 0.13033    | 0.13033    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33853    | 0.33853    | 0.33853    |   0.0 |  0.76
Other   |            | 0.08061    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8049 ave 8049 max 8049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278950 ave 278950 max 278950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278950
Ave neighs/atom = 69.7375
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 = 293.391875321956, Press = 1.57247170337103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13138.198   -13138.198    -13289.63    -13289.63     292.9563     292.9563      67134.9      67134.9    241.56314    241.56314 
   31000   -13131.894   -13131.894    -13285.36    -13285.36    296.88899    296.88899     67144.13     67144.13    251.61896    251.61896 
Loop time of 45.2402 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.910 ns/day, 12.567 hours/ns, 22.104 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.57      | 44.57      | 44.57      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11011    | 0.11011    | 0.11011    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50961    | 0.50961    | 0.50961    |   0.0 |  1.13
Other   |            | 0.05082    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8042 ave 8042 max 8042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278898 ave 278898 max 278898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278898
Ave neighs/atom = 69.7245
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 = 293.45161112911, Press = 2.50391029635292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13131.894   -13131.894    -13285.36    -13285.36    296.88899    296.88899     67144.13     67144.13    251.61896    251.61896 
   32000   -13134.984   -13134.984   -13287.898   -13287.898     295.8232     295.8232    67194.326    67194.326   -548.96931   -548.96931 
Loop time of 44.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.934 ns/day, 12.411 hours/ns, 22.381 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.27      | 44.27      | 44.27      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14989    | 0.14989    | 0.14989    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23954    | 0.23954    | 0.23954    |   0.0 |  0.54
Other   |            | 0.02084    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8055 ave 8055 max 8055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278938 ave 278938 max 278938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278938
Ave neighs/atom = 69.7345
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 = 293.437039575237, Press = 2.78100390540941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13134.984   -13134.984   -13287.898   -13287.898     295.8232     295.8232    67194.326    67194.326   -548.96931   -548.96931 
   33000    -13142.74    -13142.74   -13290.344   -13290.344    285.55003    285.55003    67177.472    67177.472   -430.69646   -430.69646 
Loop time of 43.1685 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.001 ns/day, 11.991 hours/ns, 23.165 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.547     | 42.547     | 42.547     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17038    | 0.17038    | 0.17038    |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43081    | 0.43081    | 0.43081    |   0.0 |  1.00
Other   |            | 0.02072    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8038 ave 8038 max 8038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278847 ave 278847 max 278847 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278847
Ave neighs/atom = 69.7117
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 = 293.377997766034, Press = 1.64362069664478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13142.74    -13142.74   -13290.344   -13290.344    285.55003    285.55003    67177.472    67177.472   -430.69646   -430.69646 
   34000   -13136.003   -13136.003   -13287.915   -13287.915    293.88377    293.88377    67212.187    67212.187   -749.43719   -749.43719 
Loop time of 43.4129 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.059 hours/ns, 23.035 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.87      | 42.87      | 42.87      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13088    | 0.13088    | 0.13088    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36085    | 0.36085    | 0.36085    |   0.0 |  0.83
Other   |            | 0.05074    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8045 ave 8045 max 8045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278861 ave 278861 max 278861 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278861
Ave neighs/atom = 69.7152
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 = 293.326398852424, Press = 1.20238336441597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13136.003   -13136.003   -13287.915   -13287.915    293.88377    293.88377    67212.187    67212.187   -749.43719   -749.43719 
   35000   -13137.578   -13137.578   -13293.498   -13293.498    301.63853    301.63853     67211.18     67211.18   -899.41139   -899.41139 
Loop time of 43.4328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.065 hours/ns, 23.024 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.981     | 42.981     | 42.981     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090469   | 0.090469   | 0.090469   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34021    | 0.34021    | 0.34021    |   0.0 |  0.78
Other   |            | 0.02085    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8035 ave 8035 max 8035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278853 ave 278853 max 278853 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278853
Ave neighs/atom = 69.7133
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 = 293.276719372836, Press = 0.905638908118148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13137.578   -13137.578   -13293.498   -13293.498    301.63853    301.63853     67211.18     67211.18   -899.41139   -899.41139 
   36000   -13143.186   -13143.186   -13292.159   -13292.159    288.19796    288.19796    67190.289    67190.289   -717.10671   -717.10671 
Loop time of 42.5559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.821 hours/ns, 23.499 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.015     | 42.015     | 42.015     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12018    | 0.12018    | 0.12018    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40009    | 0.40009    | 0.40009    |   0.0 |  0.94
Other   |            | 0.02078    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8038 ave 8038 max 8038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278812 ave 278812 max 278812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278812
Ave neighs/atom = 69.703
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 = 293.256760558875, Press = 0.623209912421277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13143.186   -13143.186   -13292.159   -13292.159    288.19796    288.19796    67190.289    67190.289   -717.10671   -717.10671 
   37000   -13136.167   -13136.167   -13287.874   -13287.874    293.48901    293.48901    67317.179    67317.179   -2028.8521   -2028.8521 
Loop time of 39.3536 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.195 ns/day, 10.932 hours/ns, 25.411 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.802     | 38.802     | 38.802     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11042    | 0.11042    | 0.11042    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38035    | 0.38035    | 0.38035    |   0.0 |  0.97
Other   |            | 0.06075    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8093 ave 8093 max 8093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278857 ave 278857 max 278857 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278857
Ave neighs/atom = 69.7143
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 = 293.209429986088, Press = -0.482746170698801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13136.167   -13136.167   -13287.874   -13287.874    293.48901    293.48901    67317.179    67317.179   -2028.8521   -2028.8521 
   38000   -13135.927   -13135.927   -13289.696   -13289.696    297.47803    297.47803    67220.345    67220.345   -819.72542   -819.72542 
Loop time of 39.1772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.205 ns/day, 10.883 hours/ns, 25.525 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    | 38.786     | 38.786     | 38.786     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089578   | 0.089578   | 0.089578   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28057    | 0.28057    | 0.28057    |   0.0 |  0.72
Other   |            | 0.02092    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8005 ave 8005 max 8005 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278836 ave 278836 max 278836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278836
Ave neighs/atom = 69.709
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
67152.2781533999

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0