# 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 4.049999177455902*${_u_distance}
variable latticeconst_converted equal 4.049999177455902*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499991774559
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0403981 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Al
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29
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 66430.0845246695    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0845246695*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0845246695 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13250.129   -13250.129       -13412       -13412       313.15       313.15    66430.085    66430.085    2602.6939    2602.6939 
    1000   -13076.658   -13076.658   -13250.544   -13250.544    336.39383    336.39383    67329.421    67329.421   -85.122889   -85.122889 
Loop time of 198.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.011 hours/ns, 5.049 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.53     | 197.53     | 197.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10932    | 0.10932    | 0.10932    |   0.0 |  0.06
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.37675    | 0.37675    | 0.37675    |   0.0 |  0.19
Other   |            | 0.02008    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13076.658   -13076.658   -13250.544   -13250.544    336.39383    336.39383    67329.421    67329.421   -85.122889   -85.122889 
    2000   -13090.105   -13090.105   -13246.984   -13246.984    303.49283    303.49283    67342.202    67342.202   -366.05123   -366.05123 
Loop time of 205.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.034 hours/ns, 4.870 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.92     | 204.92     | 204.92     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098901   | 0.098901   | 0.098901   |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.26533    | 0.26533    | 0.26533    |   0.0 |  0.13
Other   |            | 0.03974    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161717 ave 161717 max 161717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323434 ave 323434 max 323434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323434
Ave neighs/atom = 80.8585
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13090.105   -13090.105   -13246.984   -13246.984    303.49283    303.49283    67342.202    67342.202   -366.05123   -366.05123 
    3000   -13082.328   -13082.328   -13244.947   -13244.947    314.59767    314.59767    67346.931    67346.931   -271.70223   -271.70223 
Loop time of 203.313 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.476 hours/ns, 4.919 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.62     | 202.62     | 202.62     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11907    | 0.11907    | 0.11907    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49192    | 0.49192    | 0.49192    |   0.0 |  0.24
Other   |            | 0.07988    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161617 ave 161617 max 161617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323234 ave 323234 max 323234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323234
Ave neighs/atom = 80.8085
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13082.328   -13082.328   -13244.947   -13244.947    314.59767    314.59767    67346.931    67346.931   -271.70223   -271.70223 
    4000   -13086.602   -13086.602   -13251.071   -13251.071    318.17671    318.17671    67305.067    67305.067   0.22405953   0.22405953 
Loop time of 216.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.400 ns/day, 60.004 hours/ns, 4.629 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.5      | 215.5      | 215.5      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038579   | 0.038579   | 0.038579   |   0.0 |  0.02
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41507    | 0.41507    | 0.41507    |   0.0 |  0.19
Other   |            | 0.05975    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161592 ave 161592 max 161592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323184 ave 323184 max 323184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323184
Ave neighs/atom = 80.796
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13086.602   -13086.602   -13251.071   -13251.071    318.17671    318.17671    67305.067    67305.067   0.22405953   0.22405953 
    5000   -13084.517   -13084.517   -13247.415   -13247.415    315.13602    315.13602    67261.457    67261.457    685.65821    685.65821 
Loop time of 215.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.400 ns/day, 59.933 hours/ns, 4.635 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.13     | 215.13     | 215.13     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079572   | 0.079572   | 0.079572   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5288     | 0.5288     | 0.5288     |   0.0 |  0.25
Other   |            | 0.02003    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161657 ave 161657 max 161657 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323314 ave 323314 max 323314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323314
Ave neighs/atom = 80.8285
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 = 315.233019170536, Press = -111.636958673157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13084.517   -13084.517   -13247.415   -13247.415    315.13602    315.13602    67261.457    67261.457    685.65821    685.65821 
    6000   -13083.944   -13083.944   -13246.881   -13246.881    315.21151    315.21151    67368.314    67368.314   -545.50264   -545.50264 
Loop time of 207.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.767 hours/ns, 4.809 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.27     | 207.27     | 207.27     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082855   | 0.082855   | 0.082855   |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.57219    | 0.57219    | 0.57219    |   0.0 |  0.28
Other   |            | 0.03991    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161747 ave 161747 max 161747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323494 ave 323494 max 323494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323494
Ave neighs/atom = 80.8735
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 = 312.516739646607, Press = -40.2788165594916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13083.944   -13083.944   -13246.881   -13246.881    315.21151    315.21151    67368.314    67368.314   -545.50264   -545.50264 
    7000   -13088.731   -13088.731   -13247.504   -13247.504    307.15732    307.15732    67428.368    67428.368   -1359.1075   -1359.1075 
Loop time of 215.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.882 hours/ns, 4.639 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    | 214.95     | 214.95     | 214.95     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058673   | 0.058673   | 0.058673   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52221    | 0.52221    | 0.52221    |   0.0 |  0.24
Other   |            | 0.03973    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161582 ave 161582 max 161582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323164 ave 323164 max 323164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323164
Ave neighs/atom = 80.791
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 = 313.110102288642, Press = 3.58218294330523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13088.731   -13088.731   -13247.504   -13247.504    307.15732    307.15732    67428.368    67428.368   -1359.1075   -1359.1075 
    8000   -13083.752   -13083.752   -13245.481   -13245.481    312.87455    312.87455    67317.491    67317.491    45.124036    45.124036 
Loop time of 205.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.152 hours/ns, 4.860 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    | 205.21     | 205.21     | 205.21     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13215    | 0.13215    | 0.13215    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32197    | 0.32197    | 0.32197    |   0.0 |  0.16
Other   |            | 0.08041    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161487 ave 161487 max 161487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322974 ave 322974 max 322974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322974
Ave neighs/atom = 80.7435
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 = 313.021894808633, Press = 10.0996938575008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13083.752   -13083.752   -13245.481   -13245.481    312.87455    312.87455    67317.491    67317.491    45.124036    45.124036 
    9000    -13085.35    -13085.35   -13242.614   -13242.614     304.2381     304.2381    67270.374    67270.374     685.6587     685.6587 
Loop time of 204.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.764 hours/ns, 4.894 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.68     | 203.68     | 203.68     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10905    | 0.10905    | 0.10905    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48323    | 0.48323    | 0.48323    |   0.0 |  0.24
Other   |            | 0.07992    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161596 ave 161596 max 161596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323192 ave 323192 max 323192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323192
Ave neighs/atom = 80.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.678632185774, Press = 1.47194702293051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13085.35    -13085.35   -13242.614   -13242.614     304.2381     304.2381    67270.374    67270.374     685.6587     685.6587 
   10000   -13084.413   -13084.413   -13246.899   -13246.899    314.33936    314.33936    67303.301    67303.301    182.19312    182.19312 
Loop time of 206.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.301 hours/ns, 4.848 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.74     | 205.74     | 205.74     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039218   | 0.039218   | 0.039218   |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42193    | 0.42193    | 0.42193    |   0.0 |  0.20
Other   |            | 0.0803     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161742 ave 161742 max 161742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323484 ave 323484 max 323484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323484
Ave neighs/atom = 80.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.580589684196, Press = -3.04947267834061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13084.413   -13084.413   -13246.899   -13246.899    314.33936    314.33936    67303.301    67303.301    182.19312    182.19312 
   11000   -13081.582   -13081.582   -13244.958   -13244.958    316.06125    316.06125    67379.534    67379.534   -637.31417   -637.31417 
Loop time of 194.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.016 hours/ns, 5.142 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.99     | 193.99     | 193.99     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039278   | 0.039278   | 0.039278   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37337    | 0.37337    | 0.37337    |   0.0 |  0.19
Other   |            | 0.06017    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161670 ave 161670 max 161670 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323340 ave 323340 max 323340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323340
Ave neighs/atom = 80.835
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 = 312.515125740207, Press = -1.06731730154618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13081.582   -13081.582   -13244.958   -13244.958    316.06125    316.06125    67379.534    67379.534   -637.31417   -637.31417 
   12000   -13087.787   -13087.787   -13249.229   -13249.229    312.32141    312.32141     67332.38     67332.38   -327.79855   -327.79855 
Loop time of 187.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.158 hours/ns, 5.326 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.08     | 187.08     | 187.08     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15982    | 0.15982    | 0.15982    |   0.0 |  0.09
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.47037    | 0.47037    | 0.47037    |   0.0 |  0.25
Other   |            | 0.06144    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161528 ave 161528 max 161528 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323056 ave 323056 max 323056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323056
Ave neighs/atom = 80.764
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 = 312.822543489201, Press = 3.09976329244905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13087.787   -13087.787   -13249.229   -13249.229    312.32141    312.32141     67332.38     67332.38   -327.79855   -327.79855 
   13000   -13085.796   -13085.796   -13244.063   -13244.063    306.17841    306.17841    67266.174    67266.174    683.80828    683.80828 
Loop time of 192.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.482 hours/ns, 5.194 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.92     | 191.92     | 191.92     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11963    | 0.11963    | 0.11963    |   0.0 |  0.06
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46204    | 0.46204    | 0.46204    |   0.0 |  0.24
Other   |            | 0.03       |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161614 ave 161614 max 161614 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323228 ave 323228 max 323228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323228
Ave neighs/atom = 80.807
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 = 312.90421416904, Press = 2.36023891464875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13085.796   -13085.796   -13244.063   -13244.063    306.17841    306.17841    67266.174    67266.174    683.80828    683.80828 
   14000   -13084.256   -13084.256   -13248.322   -13248.322    317.39565    317.39565    67251.077    67251.077     770.7974     770.7974 
Loop time of 187.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.166 hours/ns, 5.325 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    | 187.39     | 187.39     | 187.39     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059153   | 0.059153   | 0.059153   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33127    | 0.33127    | 0.33127    |   0.0 |  0.18
Other   |            | 0.01983    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161778 ave 161778 max 161778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323556 ave 323556 max 323556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323556
Ave neighs/atom = 80.889
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 = 312.772397634157, Press = -0.985768970365824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13084.256   -13084.256   -13248.322   -13248.322    317.39565    317.39565    67251.077    67251.077     770.7974     770.7974 
   15000   -13089.302   -13089.302   -13248.312   -13248.312    307.61582    307.61582    67314.723    67314.723   -57.240535   -57.240535 
Loop time of 189.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.747 hours/ns, 5.266 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    | 189.34     | 189.34     | 189.34     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079155   | 0.079155   | 0.079155   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41352    | 0.41352    | 0.41352    |   0.0 |  0.22
Other   |            | 0.06001    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161719 ave 161719 max 161719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323438 ave 323438 max 323438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323438
Ave neighs/atom = 80.8595
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 = 312.677504114797, Press = -4.55687588246954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13089.302   -13089.302   -13248.312   -13248.312    307.61582    307.61582    67314.723    67314.723   -57.240535   -57.240535 
   16000   -13083.641   -13083.641   -13245.343   -13245.343    312.82342    312.82342    67440.234    67440.234   -1314.9349   -1314.9349 
Loop time of 175.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.876 hours/ns, 5.683 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    | 175.41     | 175.41     | 175.41     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080556   | 0.080556   | 0.080556   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.442      | 0.442      | 0.442      |   0.0 |  0.25
Other   |            | 0.01992    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161690 ave 161690 max 161690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323380 ave 323380 max 323380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323380
Ave neighs/atom = 80.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.674390474313, Press = -0.637246418636375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13083.641   -13083.641   -13245.343   -13245.343    312.82342    312.82342    67440.234    67440.234   -1314.9349   -1314.9349 
   17000   -13087.306   -13087.306   -13247.974   -13247.974    310.82302    310.82302    67317.089    67317.089    -46.47942    -46.47942 
Loop time of 160.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.539 ns/day, 44.552 hours/ns, 6.235 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    | 159.88     | 159.88     | 159.88     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079001   | 0.079001   | 0.079001   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39116    | 0.39116    | 0.39116    |   0.0 |  0.24
Other   |            | 0.03972    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161438 ave 161438 max 161438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  322876 ave 322876 max 322876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322876
Ave neighs/atom = 80.719
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 = 312.784434198188, Press = 1.98217957596363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13087.306   -13087.306   -13247.974   -13247.974    310.82302    310.82302    67317.089    67317.089    -46.47942    -46.47942 
   18000   -13079.433   -13079.433   -13243.963   -13243.963    318.29352    318.29352    67309.469    67309.469    286.93458    286.93458 
Loop time of 164.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.818 hours/ns, 6.063 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    | 164.56     | 164.56     | 164.56     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08043    | 0.08043    | 0.08043    |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26198    | 0.26198    | 0.26198    |   0.0 |  0.16
Other   |            | 0.04011    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161663 ave 161663 max 161663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323326 ave 323326 max 323326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323326
Ave neighs/atom = 80.8315
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 = 312.930372370451, Press = -0.227964422712796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13079.433   -13079.433   -13243.963   -13243.963    318.29352    318.29352    67309.469    67309.469    286.93458    286.93458 
   19000    -13085.26    -13085.26   -13251.211   -13251.211    321.04331    321.04331    67306.134    67306.134   -17.602217   -17.602217 
Loop time of 159.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.543 ns/day, 44.197 hours/ns, 6.285 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.5      | 158.5      | 158.5      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14987    | 0.14987    | 0.14987    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44183    | 0.44183    | 0.44183    |   0.0 |  0.28
Other   |            | 0.01977    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161665 ave 161665 max 161665 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323330 ave 323330 max 323330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323330
Ave neighs/atom = 80.8325
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 = 312.983970833965, Press = -0.460868104243657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13085.26    -13085.26   -13251.211   -13251.211    321.04331    321.04331    67306.134    67306.134   -17.602217   -17.602217 
   20000   -13083.706   -13083.706   -13249.297   -13249.297    320.34626    320.34626    67351.223    67351.223   -462.72649   -462.72649 
Loop time of 155.085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.079 hours/ns, 6.448 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.51     | 154.51     | 154.51     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16926    | 0.16926    | 0.16926    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35411    | 0.35411    | 0.35411    |   0.0 |  0.23
Other   |            | 0.05579    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161636 ave 161636 max 161636 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323272 ave 323272 max 323272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323272
Ave neighs/atom = 80.818
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 = 313.084256926631, Press = -1.11496864559708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13083.706   -13083.706   -13249.297   -13249.297    320.34626    320.34626    67351.223    67351.223   -462.72649   -462.72649 
   21000   -13081.235   -13081.235   -13245.143   -13245.143    317.09067    317.09067    67402.401    67402.401   -870.15175   -870.15175 
Loop time of 151.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.042 hours/ns, 6.607 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    | 150.85     | 150.85     | 150.85     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11953    | 0.11953    | 0.11953    |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34157    | 0.34157    | 0.34157    |   0.0 |  0.23
Other   |            | 0.03959    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161605 ave 161605 max 161605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323210 ave 323210 max 323210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323210
Ave neighs/atom = 80.8025
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 = 313.150832460932, Press = 2.00477159545512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13081.235   -13081.235   -13245.143   -13245.143    317.09067    317.09067    67402.401    67402.401   -870.15175   -870.15175 
   22000   -13081.856   -13081.856   -13244.773   -13244.773    315.17466    315.17466    67240.091    67240.091    1043.4841    1043.4841 
Loop time of 151.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.012 hours/ns, 6.612 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    | 150.82     | 150.82     | 150.82     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059531   | 0.059531   | 0.059531   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34183    | 0.34183    | 0.34183    |   0.0 |  0.23
Other   |            | 0.01994    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161551 ave 161551 max 161551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323102 ave 323102 max 323102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323102
Ave neighs/atom = 80.7755
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 = 313.20587315711, Press = 1.85100651643885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13081.856   -13081.856   -13244.773   -13244.773    315.17466    315.17466    67240.091    67240.091    1043.4841    1043.4841 
   23000   -13089.584   -13089.584   -13247.307   -13247.307    305.12644    305.12644    67247.717    67247.717    726.67247    726.67247 
Loop time of 170.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.270 hours/ns, 5.876 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    | 169.68     | 169.68     | 169.68     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054556   | 0.054556   | 0.054556   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.41113    | 0.41113    | 0.41113    |   0.0 |  0.24
Other   |            | 0.01982    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161726 ave 161726 max 161726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323452 ave 323452 max 323452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323452
Ave neighs/atom = 80.863
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 = 313.174373537486, Press = -0.915074478347171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13089.584   -13089.584   -13247.307   -13247.307    305.12644    305.12644    67247.717    67247.717    726.67247    726.67247 
   24000   -13083.514   -13083.514   -13247.124   -13247.124    316.51577    316.51577    67336.008    67336.008    -174.0776    -174.0776 
Loop time of 201.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.998 hours/ns, 4.960 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.04     | 201.04     | 201.04     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078883   | 0.078883   | 0.078883   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37969    | 0.37969    | 0.37969    |   0.0 |  0.19
Other   |            | 0.09963    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161731 ave 161731 max 161731 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323462 ave 323462 max 323462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323462
Ave neighs/atom = 80.8655
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 = 313.071282475278, Press = -0.894262673992398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13083.514   -13083.514   -13247.124   -13247.124    316.51577    316.51577    67336.008    67336.008    -174.0776    -174.0776 
   25000   -13089.984   -13089.984   -13250.476   -13250.476    310.48182    310.48182     67344.45     67344.45   -506.67955   -506.67955 
Loop time of 201.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.044 hours/ns, 4.956 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.08     | 201.08     | 201.08     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21877    | 0.21877    | 0.21877    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3995     | 0.3995     | 0.3995     |   0.0 |  0.20
Other   |            | 0.05941    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    161582 ave 161582 max 161582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323164 ave 323164 max 323164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323164
Ave neighs/atom = 80.791
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67317.0942853962

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0