# 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 5.430999979376793*${_u_distance}
variable latticeconst_converted equal 5.430999979376793*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099997937679
Lattice spacing in x,y,z = 5.431 5.431 5.431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.31 54.31 54.31)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000824213 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*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' Si
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 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.476166108    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.476166108*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.476166108 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36695.539   -36695.539       -37040       -37040       333.15       333.15    160191.48    160191.48    2296.7846    2296.7846 
    1000   -36312.946   -36312.946   -36671.928   -36671.928    347.19406    347.19406    162513.64    162513.64   -650.79446   -650.79446 
Loop time of 89.2667 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.968 ns/day, 24.796 hours/ns, 11.202 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.197     | 88.197     | 88.197     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1673     | 0.1673     | 0.1673     |   0.0 |  0.19
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.80214    | 0.80214    | 0.80214    |   0.0 |  0.90
Other   |            | 0.0999     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 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
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
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) = 26.83 | 26.83 | 26.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36312.946   -36312.946   -36671.928   -36671.928    347.19406    347.19406    162513.64    162513.64   -650.79446   -650.79446 
    2000   -36350.283   -36350.283   -36699.787   -36699.787    338.02772    338.02772    162312.55    162312.55   -270.66144   -270.66144 
Loop time of 87.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.292 hours/ns, 11.435 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.601     | 86.601     | 86.601     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13       | 0.13       | 0.13       |   0.0 |  0.15
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.64567    | 0.64567    | 0.64567    |   0.0 |  0.74
Other   |            | 0.07451    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8594 ave 8594 max 8594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288896 ave 288896 max 288896 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577792 ave 577792 max 577792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577792
Ave neighs/atom = 72.224
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36350.283   -36350.283   -36699.787   -36699.787    338.02772    338.02772    162312.55    162312.55   -270.66144   -270.66144 
    3000    -36328.58    -36328.58   -36683.431   -36683.431    343.19894    343.19894    162320.51    162320.51    139.61366    139.61366 
Loop time of 90.7575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.952 ns/day, 25.210 hours/ns, 11.018 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.918     | 89.918     | 89.918     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11014    | 0.11014    | 0.11014    |   0.0 |  0.12
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.64796    | 0.64796    | 0.64796    |   0.0 |  0.71
Other   |            | 0.08151    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288967 ave 288967 max 288967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577934 ave 577934 max 577934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577934
Ave neighs/atom = 72.2417
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36328.58    -36328.58   -36683.431   -36683.431    343.19894    343.19894    162320.51    162320.51    139.61366    139.61366 
    4000   -36343.224   -36343.224   -36679.476   -36679.476    325.21024    325.21024    162330.85    162330.85    68.347758    68.347758 
Loop time of 87.1407 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.992 ns/day, 24.206 hours/ns, 11.476 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.168     | 86.168     | 86.168     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17731    | 0.17731    | 0.17731    |   0.0 |  0.20
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 0.75506    | 0.75506    | 0.75506    |   0.0 |  0.87
Other   |            | 0.04017    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289340 ave 289340 max 289340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578680 ave 578680 max 578680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578680
Ave neighs/atom = 72.335
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) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36343.224   -36343.224   -36679.476   -36679.476    325.21024    325.21024    162330.85    162330.85    68.347758    68.347758 
    5000   -36335.929   -36335.929   -36680.507   -36680.507    333.26287    333.26287    162329.19    162329.19    48.342555    48.342555 
Loop time of 86.4816 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.999 ns/day, 24.023 hours/ns, 11.563 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.529     | 85.529     | 85.529     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13748    | 0.13748    | 0.13748    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.6778     | 0.6778     | 0.6778     |   0.0 |  0.78
Other   |            | 0.1378     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8594 ave 8594 max 8594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289583 ave 289583 max 289583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579166 ave 579166 max 579166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579166
Ave neighs/atom = 72.3958
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 = 336.594847684216, Press = 55.9710113341642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36335.929   -36335.929   -36680.507   -36680.507    333.26287    333.26287    162329.19    162329.19    48.342555    48.342555 
    6000    -36338.08    -36338.08   -36690.319   -36690.319     340.6727     340.6727    162284.63    162284.63    129.15081    129.15081 
Loop time of 86.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.997 ns/day, 24.079 hours/ns, 11.536 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    | 85.845     | 85.845     | 85.845     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17196    | 0.17196    | 0.17196    |   0.0 |  0.20
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.58796    | 0.58796    | 0.58796    |   0.0 |  0.68
Other   |            | 0.08039    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289495 ave 289495 max 289495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578990 ave 578990 max 578990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578990
Ave neighs/atom = 72.3738
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 = 332.784561079832, Press = -8.0986916678288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -36338.08    -36338.08   -36690.319   -36690.319     340.6727     340.6727    162284.63    162284.63    129.15081    129.15081 
    7000   -36340.036   -36340.036   -36688.073   -36688.073    336.60814    336.60814    162535.79    162535.79   -1265.7141   -1265.7141 
Loop time of 86.4568 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.999 ns/day, 24.016 hours/ns, 11.566 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.509     | 85.509     | 85.509     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12892    | 0.12892    | 0.12892    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.75898    | 0.75898    | 0.75898    |   0.0 |  0.88
Other   |            | 0.05956    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8592 ave 8592 max 8592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289539 ave 289539 max 289539 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579078 ave 579078 max 579078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579078
Ave neighs/atom = 72.3847
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232858995442, Press = 1.44452522616814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36340.036   -36340.036   -36688.073   -36688.073    336.60814    336.60814    162535.79    162535.79   -1265.7141   -1265.7141 
    8000   -36334.987   -36334.987   -36678.375   -36678.375    332.11234    332.11234    162245.35    162245.35    607.57375    607.57375 
Loop time of 86.3697 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.000 ns/day, 23.992 hours/ns, 11.578 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    | 85.484     | 85.484     | 85.484     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11685    | 0.11685    | 0.11685    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.67332    | 0.67332    | 0.67332    |   0.0 |  0.78
Other   |            | 0.09524    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8598 ave 8598 max 8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288344 ave 288344 max 288344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576688 ave 576688 max 576688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576688
Ave neighs/atom = 72.086
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.074675198783, Press = 10.6948470904282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36334.987   -36334.987   -36678.375   -36678.375    332.11234    332.11234    162245.35    162245.35    607.57375    607.57375 
    9000   -36343.145   -36343.145   -36680.655   -36680.655    326.42718    326.42718     162269.2     162269.2    363.89105    363.89105 
Loop time of 86.3376 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.001 ns/day, 23.983 hours/ns, 11.582 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    | 85.4       | 85.4       | 85.4       |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18482    | 0.18482    | 0.18482    |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.69309    | 0.69309    | 0.69309    |   0.0 |  0.80
Other   |            | 0.05981    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8598 ave 8598 max 8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289873 ave 289873 max 289873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579746 ave 579746 max 579746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579746
Ave neighs/atom = 72.4682
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.153233766525, Press = -1.08092936704464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36343.145   -36343.145   -36680.655   -36680.655    326.42718    326.42718     162269.2     162269.2    363.89105    363.89105 
   10000   -36333.682   -36333.682   -36674.925   -36674.925    330.03751    330.03751    162403.34    162403.34   -245.23298   -245.23298 
Loop time of 86.2715 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.001 ns/day, 23.964 hours/ns, 11.591 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    | 85.285     | 85.285     | 85.285     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17564    | 0.17564    | 0.17564    |   0.0 |  0.20
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.71379    | 0.71379    | 0.71379    |   0.0 |  0.83
Other   |            | 0.09669    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289849 ave 289849 max 289849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579698 ave 579698 max 579698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579698
Ave neighs/atom = 72.4622
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.143608198511, Press = 0.424165470821181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36333.682   -36333.682   -36674.925   -36674.925    330.03751    330.03751    162403.34    162403.34   -245.23298   -245.23298 
   11000   -36341.501   -36341.501   -36684.395   -36684.395    331.63364    331.63364    162279.92    162279.92    270.18294    270.18294 
Loop time of 86.1941 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.002 ns/day, 23.943 hours/ns, 11.602 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.456     | 85.456     | 85.456     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088191   | 0.088191   | 0.088191   |   0.0 |  0.10
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.52917    | 0.52917    | 0.52917    |   0.0 |  0.61
Other   |            | 0.1202     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8589 ave 8589 max 8589 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289448 ave 289448 max 289448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578896 ave 578896 max 578896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578896
Ave neighs/atom = 72.362
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.096842674632, Press = 2.04365592187861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36341.501   -36341.501   -36684.395   -36684.395    331.63364    331.63364    162279.92    162279.92    270.18294    270.18294 
   12000   -36338.434   -36338.434   -36680.751   -36680.751    331.07662    331.07662    162296.91    162296.91     247.0544     247.0544 
Loop time of 86.5169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.999 ns/day, 24.032 hours/ns, 11.558 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    | 85.627     | 85.627     | 85.627     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088231   | 0.088231   | 0.088231   |   0.0 |  0.10
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.72095    | 0.72095    | 0.72095    |   0.0 |  0.83
Other   |            | 0.08025    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8596 ave 8596 max 8596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289403 ave 289403 max 289403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578806 ave 578806 max 578806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578806
Ave neighs/atom = 72.3508
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.231338305396, Press = -1.93580539037405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36338.434   -36338.434   -36680.751   -36680.751    331.07662    331.07662    162296.91    162296.91     247.0544     247.0544 
   13000   -36343.944   -36343.944   -36684.087   -36684.087    328.97448    328.97448    162514.72    162514.72   -1130.4977   -1130.4977 
Loop time of 81.701 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.058 ns/day, 22.695 hours/ns, 12.240 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.887     | 80.887     | 80.887     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24203    | 0.24203    | 0.24203    |   0.0 |  0.30
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.53228    | 0.53228    | 0.53228    |   0.0 |  0.65
Other   |            | 0.03948    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289514 ave 289514 max 289514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579028 ave 579028 max 579028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579028
Ave neighs/atom = 72.3785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.296827108792, Press = 0.651718003883612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36343.944   -36343.944   -36684.087   -36684.087    328.97448    328.97448    162514.72    162514.72   -1130.4977   -1130.4977 
   14000   -36346.256   -36346.256   -36689.572   -36689.572     332.0424     332.0424    162211.26    162211.26    509.97356    509.97356 
Loop time of 77.0346 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.122 ns/day, 21.399 hours/ns, 12.981 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.129     | 76.129     | 76.129     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14718    | 0.14718    | 0.14718    |   0.0 |  0.19
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.6785     | 0.6785     | 0.6785     |   0.0 |  0.88
Other   |            | 0.0802     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8595 ave 8595 max 8595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288956 ave 288956 max 288956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577912 ave 577912 max 577912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577912
Ave neighs/atom = 72.239
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.2646560451, Press = 2.81798599760199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36346.256   -36346.256   -36689.572   -36689.572     332.0424     332.0424    162211.26    162211.26    509.97356    509.97356 
   15000   -36335.629   -36335.629   -36673.142   -36673.142    326.42961    326.42961    162330.74    162330.74     242.5166     242.5166 
Loop time of 71.4421 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.209 ns/day, 19.845 hours/ns, 13.997 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.645     | 70.645     | 70.645     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12712    | 0.12712    | 0.12712    |   0.0 |  0.18
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.5897     | 0.5897     | 0.5897     |   0.0 |  0.83
Other   |            | 0.07981    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8595 ave 8595 max 8595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289621 ave 289621 max 289621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579242 ave 579242 max 579242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579242
Ave neighs/atom = 72.4052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.110106568308, Press = -0.593998736792826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36335.629   -36335.629   -36673.142   -36673.142    326.42961    326.42961    162330.74    162330.74     242.5166     242.5166 
   16000   -36342.436   -36342.436   -36681.092   -36681.092     327.5354     327.5354    162366.45    162366.45   -209.96408   -209.96408 
Loop time of 71.0681 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.216 ns/day, 19.741 hours/ns, 14.071 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.4       | 70.4       | 70.4       |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12737    | 0.12737    | 0.12737    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50099    | 0.50099    | 0.50099    |   0.0 |  0.70
Other   |            | 0.04007    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8593 ave 8593 max 8593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289742 ave 289742 max 289742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579484 ave 579484 max 579484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579484
Ave neighs/atom = 72.4355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.021991432385, Press = 0.622382602179921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36342.436   -36342.436   -36681.092   -36681.092     327.5354     327.5354    162366.45    162366.45   -209.96408   -209.96408 
   17000   -36337.935   -36337.935   -36681.557   -36681.557    332.33917    332.33917    162276.32    162276.32    358.40144    358.40144 
Loop time of 74.9228 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.153 ns/day, 20.812 hours/ns, 13.347 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.166     | 74.166     | 74.166     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12754    | 0.12754    | 0.12754    |   0.0 |  0.17
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.54867    | 0.54867    | 0.54867    |   0.0 |  0.73
Other   |            | 0.08084    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8598 ave 8598 max 8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289669 ave 289669 max 289669 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579338 ave 579338 max 579338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579338
Ave neighs/atom = 72.4172
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 = 332.941461650847, Press = 1.24295645009251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36337.935   -36337.935   -36681.557   -36681.557    332.33917    332.33917    162276.32    162276.32    358.40144    358.40144 
   18000   -36345.217   -36345.217    -36680.81    -36680.81    324.57339    324.57339    162272.86    162272.86    327.54742    327.54742 
Loop time of 70.4215 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.227 ns/day, 19.562 hours/ns, 14.200 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.731     | 69.731     | 69.731     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10666    | 0.10666    | 0.10666    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.52396    | 0.52396    | 0.52396    |   0.0 |  0.74
Other   |            | 0.05938    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8592 ave 8592 max 8592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289964 ave 289964 max 289964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579928 ave 579928 max 579928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579928
Ave neighs/atom = 72.491
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 = 332.928607466446, Press = -0.967308699410881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36345.217   -36345.217    -36680.81    -36680.81    324.57339    324.57339    162272.86    162272.86    327.54742    327.54742 
   19000   -36336.956   -36336.956   -36686.607   -36686.607    338.16992    338.16992    162503.11    162503.11   -1040.3464   -1040.3464 
Loop time of 65.4872 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.319 ns/day, 18.191 hours/ns, 15.270 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.773     | 64.773     | 64.773     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.147      | 0.147      | 0.147      |   0.0 |  0.22
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.50761    | 0.50761    | 0.50761    |   0.0 |  0.78
Other   |            | 0.05992    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8586 ave 8586 max 8586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    290025 ave 290025 max 290025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580050 ave 580050 max 580050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580050
Ave neighs/atom = 72.5062
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 = 332.949993107378, Press = 0.704995445062964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36336.956   -36336.956   -36686.607   -36686.607    338.16992    338.16992    162503.11    162503.11   -1040.3464   -1040.3464 
   20000   -36340.712   -36340.712   -36681.159   -36681.159    329.26747    329.26747    162167.19    162167.19    993.31172    993.31172 
Loop time of 63.8726 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.353 ns/day, 17.742 hours/ns, 15.656 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.309     | 63.309     | 63.309     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10784    | 0.10784    | 0.10784    |   0.0 |  0.17
Output  | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 |   0.0 |  0.00
Modify  | 0.41587    | 0.41587    | 0.41587    |   0.0 |  0.65
Other   |            | 0.03965    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288489 ave 288489 max 288489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576978 ave 576978 max 576978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576978
Ave neighs/atom = 72.1222
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 = 332.921204785222, Press = 2.15534323094216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36340.712   -36340.712   -36681.159   -36681.159    329.26747    329.26747    162167.19    162167.19    993.31172    993.31172 
   21000   -36338.468   -36338.468   -36685.019   -36685.019    335.17166    335.17166    162315.35    162315.35    42.638099    42.638099 
Loop time of 65.7169 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.315 ns/day, 18.255 hours/ns, 15.217 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.068     | 65.068     | 65.068     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086625   | 0.086625   | 0.086625   |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50213    | 0.50213    | 0.50213    |   0.0 |  0.76
Other   |            | 0.05994    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8596 ave 8596 max 8596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    290136 ave 290136 max 290136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580272 ave 580272 max 580272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580272
Ave neighs/atom = 72.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.017897451627, Press = -0.549208582420978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36338.468   -36338.468   -36685.019   -36685.019    335.17166    335.17166    162315.35    162315.35    42.638099    42.638099 
   22000   -36329.149   -36329.149   -36677.839   -36677.839    337.23993    337.23993    162404.39    162404.39   -253.01673   -253.01673 
Loop time of 63.3315 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.712     | 62.712     | 62.712     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068053   | 0.068053   | 0.068053   |   0.0 |  0.11
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.45145    | 0.45145    | 0.45145    |   0.0 |  0.71
Other   |            | 0.09968    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8596 ave 8596 max 8596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289595 ave 289595 max 289595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579190 ave 579190 max 579190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579190
Ave neighs/atom = 72.3988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.066635209879, Press = 0.30751221361239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36329.149   -36329.149   -36677.839   -36677.839    337.23993    337.23993    162404.39    162404.39   -253.01673   -253.01673 
   23000   -36338.136   -36338.136   -36676.531   -36676.531    327.28338    327.28338    162278.41    162278.41    484.30884    484.30884 
Loop time of 65.4837 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.319 ns/day, 18.190 hours/ns, 15.271 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.833     | 64.833     | 64.833     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087048   | 0.087048   | 0.087048   |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.50456    | 0.50456    | 0.50456    |   0.0 |  0.77
Other   |            | 0.05949    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8584 ave 8584 max 8584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289508 ave 289508 max 289508 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579016 ave 579016 max 579016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579016
Ave neighs/atom = 72.377
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.125886141316, Press = 0.538305780517167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36338.136   -36338.136   -36676.531   -36676.531    327.28338    327.28338    162278.41    162278.41    484.30884    484.30884 
   24000   -36341.272   -36341.272   -36685.432   -36685.432     332.8579     332.8579    162355.13    162355.13   -189.70386   -189.70386 
Loop time of 60.7687 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.422 ns/day, 16.880 hours/ns, 16.456 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.128     | 60.128     | 60.128     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087893   | 0.087893   | 0.087893   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51278    | 0.51278    | 0.51278    |   0.0 |  0.84
Other   |            | 0.03964    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289698 ave 289698 max 289698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579396 ave 579396 max 579396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579396
Ave neighs/atom = 72.4245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.127704609149, Press = -0.418658156515947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36341.272   -36341.272   -36685.432   -36685.432     332.8579     332.8579    162355.13    162355.13   -189.70386   -189.70386 
   25000   -36335.034   -36335.034   -36679.152   -36679.152    332.81757    332.81757       162447       162447   -551.18778   -551.18778 
Loop time of 62.7804 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.376 ns/day, 17.439 hours/ns, 15.929 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.205     | 62.205     | 62.205     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067143   | 0.067143   | 0.067143   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42826    | 0.42826    | 0.42826    |   0.0 |  0.68
Other   |            | 0.08005    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289172 ave 289172 max 289172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578344 ave 578344 max 578344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578344
Ave neighs/atom = 72.293
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.151897899492, Press = 0.979987354143269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36335.034   -36335.034   -36679.152   -36679.152    332.81757    332.81757       162447       162447   -551.18778   -551.18778 
   26000   -36340.003   -36340.003   -36690.425   -36690.425    338.91507    338.91507    162178.94    162178.94    761.01287    761.01287 
Loop time of 64.234 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.345 ns/day, 17.843 hours/ns, 15.568 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.558     | 63.558     | 63.558     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086406   | 0.086406   | 0.086406   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55       | 0.55       | 0.55       |   0.0 |  0.86
Other   |            | 0.03941    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8598 ave 8598 max 8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289259 ave 289259 max 289259 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578518 ave 578518 max 578518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578518
Ave neighs/atom = 72.3148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.143197847361, Press = 0.395716979418714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36340.003   -36340.003   -36690.425   -36690.425    338.91507    338.91507    162178.94    162178.94    761.01287    761.01287 
   27000   -36332.327   -36332.327   -36680.202   -36680.202    336.45141    336.45141    162426.24    162426.24   -442.85933   -442.85933 
Loop time of 63.3451 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.364 ns/day, 17.596 hours/ns, 15.787 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.726     | 62.726     | 62.726     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08652    | 0.08652    | 0.08652    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49287    | 0.49287    | 0.49287    |   0.0 |  0.78
Other   |            | 0.04007    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8594 ave 8594 max 8594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289377 ave 289377 max 289377 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578754 ave 578754 max 578754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578754
Ave neighs/atom = 72.3443
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.19109926149, Press = -0.640387663144152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36332.327   -36332.327   -36680.202   -36680.202    336.45141    336.45141    162426.24    162426.24   -442.85933   -442.85933 
   28000   -36341.976   -36341.976   -36687.044   -36687.044    333.73666    333.73666    162341.29    162341.29   -142.50955   -142.50955 
Loop time of 74.8353 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.155 ns/day, 20.788 hours/ns, 13.363 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.065     | 74.065     | 74.065     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11016    | 0.11016    | 0.11016    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.61753    | 0.61753    | 0.61753    |   0.0 |  0.83
Other   |            | 0.04281    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8596 ave 8596 max 8596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289400 ave 289400 max 289400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578800 ave 578800 max 578800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578800
Ave neighs/atom = 72.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.187572896779, Press = 0.773714377314104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36341.976   -36341.976   -36687.044   -36687.044    333.73666    333.73666    162341.29    162341.29   -142.50955   -142.50955 
   29000   -36334.431   -36334.431    -36678.99    -36678.99    333.24491    333.24491    162323.01    162323.01    203.06862    203.06862 
Loop time of 79.0148 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.949 hours/ns, 12.656 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.176     | 78.176     | 78.176     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15145    | 0.15145    | 0.15145    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62501    | 0.62501    | 0.62501    |   0.0 |  0.79
Other   |            | 0.0621     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289363 ave 289363 max 289363 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578726 ave 578726 max 578726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578726
Ave neighs/atom = 72.3407
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
162333.820941467

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0