# 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 2.897539623081684*${_u_distance}
variable latticeconst_converted equal 2.897539623081684*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.89753962308168
Lattice spacing in x,y,z = 2.89754 2.89754 2.89754
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000291824 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 24326.9773405119    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 24326.9773405119/(1*1*${_u_distance})
variable      V0_metal equal 24326.9773405119/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 24326.9773405119*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 24326.9773405119 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.12262
  ghost atom cutoff = 8.12262
  binsize = 4.06131, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.12262
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7213.4077   -7213.4077   -7283.9872   -7283.9872       273.15       273.15    24326.977    24326.977    3098.9056    3098.9056 
    1000    -7142.848    -7142.848   -7213.1333   -7213.1333     272.0115     272.0115    24496.471    24496.471    1700.3432    1700.3432 
Loop time of 8.12951 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.628 ns/day, 2.258 hours/ns, 123.009 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9256     | 7.9256     | 7.9256     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032242   | 0.032242   | 0.032242   |   0.0 |  0.40
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.1393     | 0.1393     | 0.1393     |   0.0 |  1.71
Other   |            | 0.03234    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7142.848    -7142.848   -7213.1333   -7213.1333     272.0115     272.0115    24496.471    24496.471    1700.3432    1700.3432 
    2000   -7140.4199   -7140.4199   -7212.4552   -7212.4552    278.78408    278.78408    24543.958    24543.958   -1697.5203   -1697.5203 
Loop time of 7.84608 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.012 ns/day, 2.179 hours/ns, 127.452 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6224     | 7.6224     | 7.6224     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051974   | 0.051974   | 0.051974   |   0.0 |  0.66
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1598     | 0.1598     | 0.1598     |   0.0 |  2.04
Other   |            | 0.01183    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340100 ave 340100 max 340100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340100
Ave neighs/atom = 170.05
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7140.4199   -7140.4199   -7212.4552   -7212.4552    278.78408    278.78408    24543.958    24543.958   -1697.5203   -1697.5203 
    3000   -7144.3624   -7144.3624    -7213.434    -7213.434    267.31425    267.31425    24544.726    24544.726   -2037.5288   -2037.5288 
Loop time of 7.75851 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.136 ns/day, 2.155 hours/ns, 128.891 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5365     | 7.5365     | 7.5365     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031603   | 0.031603   | 0.031603   |   0.0 |  0.41
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.15861    | 0.15861    | 0.15861    |   0.0 |  2.04
Other   |            | 0.03172    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339622 ave 339622 max 339622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339622
Ave neighs/atom = 169.811
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7144.3624   -7144.3624    -7213.434    -7213.434    267.31425    267.31425    24544.726    24544.726   -2037.5288   -2037.5288 
    4000   -7139.5174   -7139.5174   -7211.5888   -7211.5888    278.92359    278.92359    24525.672    24525.672   -163.14001   -163.14001 
Loop time of 9.61346 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.987 ns/day, 2.670 hours/ns, 104.021 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.298      | 9.298      | 9.298      |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10354    | 0.10354    | 0.10354    |   0.0 |  1.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19993    | 0.19993    | 0.19993    |   0.0 |  2.08
Other   |            | 0.01191    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339590 ave 339590 max 339590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339590
Ave neighs/atom = 169.795
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7139.5174   -7139.5174   -7211.5888   -7211.5888    278.92359    278.92359    24525.672    24525.672   -163.14001   -163.14001 
    5000   -7143.4545   -7143.4545   -7214.1995   -7214.1995    273.79057    273.79057    24502.878    24502.878    1110.3547    1110.3547 
Loop time of 8.73971 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.886 ns/day, 2.428 hours/ns, 114.420 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.416      | 8.416      | 8.416      |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17212    | 0.17212    | 0.17212    |   0.0 |  1.97
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.13966    | 0.13966    | 0.13966    |   0.0 |  1.60
Other   |            | 0.01186    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339664 ave 339664 max 339664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339664
Ave neighs/atom = 169.832
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 = 269.645107902521, Press = -159.19190338097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7143.4545   -7143.4545   -7214.1995   -7214.1995    273.79057    273.79057    24502.878    24502.878    1110.3547    1110.3547 
    6000   -7141.2078   -7141.2078   -7211.7932   -7211.7932    273.17305    273.17305    24520.703    24520.703    121.15376    121.15376 
Loop time of 8.98695 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.614 ns/day, 2.496 hours/ns, 111.272 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7592     | 8.7592     | 8.7592     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07218    | 0.07218    | 0.07218    |   0.0 |  0.80
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14344    | 0.14344    | 0.14344    |   0.0 |  1.60
Other   |            | 0.01209    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339498 ave 339498 max 339498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339498
Ave neighs/atom = 169.749
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 = 271.983366178369, Press = -70.311644903787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7141.2078   -7141.2078   -7211.7932   -7211.7932    273.17305    273.17305    24520.703    24520.703    121.15376    121.15376 
    7000   -7142.9473   -7142.9473   -7211.3381   -7211.3381    264.67945    264.67945    24571.061    24571.061   -3759.7024   -3759.7024 
Loop time of 8.27467 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.442 ns/day, 2.299 hours/ns, 120.851 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0778     | 8.0778     | 8.0778     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072202   | 0.072202   | 0.072202   |   0.0 |  0.87
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.082727   | 0.082727   | 0.082727   |   0.0 |  1.00
Other   |            | 0.04196    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339728 ave 339728 max 339728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339728
Ave neighs/atom = 169.864
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 = 271.472731882533, Press = -19.9454384486484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7142.9473   -7142.9473   -7211.3381   -7211.3381    264.67945    264.67945    24571.061    24571.061   -3759.7024   -3759.7024 
    8000   -7143.4385   -7143.4385   -7212.3459   -7212.3459    266.67862    266.67862    24543.896    24543.896   -1817.0009   -1817.0009 
Loop time of 6.65968 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.974 ns/day, 1.850 hours/ns, 150.157 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4885     | 6.4885     | 6.4885     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032191   | 0.032191   | 0.032191   |   0.0 |  0.48
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12691    | 0.12691    | 0.12691    |   0.0 |  1.91
Other   |            | 0.01208    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339472 ave 339472 max 339472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339472
Ave neighs/atom = 169.736
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 = 271.960045894847, Press = 11.9035383085829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7143.4385   -7143.4385   -7212.3459   -7212.3459    266.67862    266.67862    24543.896    24543.896   -1817.0009   -1817.0009 
    9000   -7141.7308   -7141.7308   -7212.9642   -7212.9642    275.68064    275.68064     24508.83     24508.83    821.13572    821.13572 
Loop time of 6.5455 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.200 ns/day, 1.818 hours/ns, 152.777 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3801     | 6.3801     | 6.3801     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031893   | 0.031893   | 0.031893   |   0.0 |  0.49
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   0.0 |  1.86
Other   |            | 0.01184    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339566 ave 339566 max 339566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339566
Ave neighs/atom = 169.783
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 = 272.35396661524, Press = 5.45373107355397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7141.7308   -7141.7308   -7212.9642   -7212.9642    275.68064    275.68064     24508.83     24508.83    821.13572    821.13572 
   10000   -7144.3303   -7144.3303   -7213.1309   -7213.1309    266.26566    266.26566    24491.265    24491.265    2064.2408    2064.2408 
Loop time of 6.67934 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.935 ns/day, 1.855 hours/ns, 149.715 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5338     | 6.5338     | 6.5338     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031516   | 0.031516   | 0.031516   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10214    | 0.10214    | 0.10214    |   0.0 |  1.53
Other   |            | 0.01182    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339470 ave 339470 max 339470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339470
Ave neighs/atom = 169.735
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 = 272.005000475942, Press = -3.58398200046061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7144.3303   -7144.3303   -7213.1309   -7213.1309    266.26566    266.26566    24491.265    24491.265    2064.2408    2064.2408 
   11000   -7139.1798   -7139.1798   -7212.1121   -7212.1121     282.2557     282.2557    24526.644    24526.644   -358.13636   -358.13636 
Loop time of 8.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.119 ns/day, 2.372 hours/ns, 117.123 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3523     | 8.3523     | 8.3523     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051768   | 0.051768   | 0.051768   |   0.0 |  0.61
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1022     | 0.1022     | 0.1022     |   0.0 |  1.20
Other   |            | 0.03175    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339698 ave 339698 max 339698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339698
Ave neighs/atom = 169.849
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 = 272.353631326071, Press = -11.6843841236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7139.1798   -7139.1798   -7212.1121   -7212.1121     282.2557     282.2557    24526.644    24526.644   -358.13636   -358.13636 
   12000   -7143.8045   -7143.8045   -7213.5383   -7213.5383    269.87683    269.87683    24557.973    24557.973   -3096.4285   -3096.4285 
Loop time of 8.16195 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.586 ns/day, 2.267 hours/ns, 122.520 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9755     | 7.9755     | 7.9755     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051531   | 0.051531   | 0.051531   |   0.0 |  0.63
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.12303    | 0.12303    | 0.12303    |   0.0 |  1.51
Other   |            | 0.01184    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339638 ave 339638 max 339638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339638
Ave neighs/atom = 169.819
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 = 272.635481507432, Press = -7.66141678463753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7143.8045   -7143.8045   -7213.5383   -7213.5383    269.87683    269.87683    24557.973    24557.973   -3096.4285   -3096.4285 
   13000   -7139.5203   -7139.5203   -7212.2609   -7212.2609    281.51397    281.51397    24553.404    24553.404   -2404.0262   -2404.0262 
Loop time of 7.48102 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.549 ns/day, 2.078 hours/ns, 133.672 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3345     | 7.3345     | 7.3345     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031897   | 0.031897   | 0.031897   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10274    | 0.10274    | 0.10274    |   0.0 |  1.37
Other   |            | 0.01181    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339306 ave 339306 max 339306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339306
Ave neighs/atom = 169.653
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 = 272.870172198956, Press = 3.1163329157719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7139.5203   -7139.5203   -7212.2609   -7212.2609    281.51397    281.51397    24553.404    24553.404   -2404.0262   -2404.0262 
   14000    -7142.219    -7142.219   -7214.2609   -7214.2609    278.80952    278.80952    24513.373    24513.373    289.48099    289.48099 
Loop time of 6.89178 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.537 ns/day, 1.914 hours/ns, 145.100 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6927     | 6.6927     | 6.6927     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051877   | 0.051877   | 0.051877   |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11435    | 0.11435    | 0.11435    |   0.0 |  1.66
Other   |            | 0.03281    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339334 ave 339334 max 339334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339334
Ave neighs/atom = 169.667
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 = 273.035203357811, Press = 3.01357289425076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -7142.219    -7142.219   -7214.2609   -7214.2609    278.80952    278.80952    24513.373    24513.373    289.48099    289.48099 
   15000    -7140.557    -7140.557   -7211.8196   -7211.8196    275.79337    275.79337    24506.066    24506.066    1203.3927    1203.3927 
Loop time of 7.86703 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.983 ns/day, 2.185 hours/ns, 127.113 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6998     | 7.6998     | 7.6998     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032142   | 0.032142   | 0.032142   |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12314    | 0.12314    | 0.12314    |   0.0 |  1.57
Other   |            | 0.01187    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339494 ave 339494 max 339494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339494
Ave neighs/atom = 169.747
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 = 273.006423458585, Press = -1.16657358589771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7140.557    -7140.557   -7211.8196   -7211.8196    275.79337    275.79337    24506.066    24506.066    1203.3927    1203.3927 
   16000   -7143.8461   -7143.8461   -7213.9586   -7213.9586    271.34265    271.34265    24512.704    24512.704    371.25893    371.25893 
Loop time of 7.141 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.099 ns/day, 1.984 hours/ns, 140.036 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.955      | 6.955      | 6.955      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071699   | 0.071699   | 0.071699   |   0.0 |  1.00
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.10248    | 0.10248    | 0.10248    |   0.0 |  1.44
Other   |            | 0.01178    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339632 ave 339632 max 339632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339632
Ave neighs/atom = 169.816
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 = 273.114481820208, Press = -2.78776860214319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7143.8461   -7143.8461   -7213.9586   -7213.9586    271.34265    271.34265    24512.704    24512.704    371.25893    371.25893 
   17000   -7140.7553   -7140.7553   -7212.3369   -7212.3369    277.02835    277.02835    24532.455    24532.455   -865.71306   -865.71306 
Loop time of 7.43372 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.623 ns/day, 2.065 hours/ns, 134.522 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1874     | 7.1874     | 7.1874     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052049   | 0.052049   | 0.052049   |   0.0 |  0.70
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16254    | 0.16254    | 0.16254    |   0.0 |  2.19
Other   |            | 0.03173    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339498 ave 339498 max 339498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339498
Ave neighs/atom = 169.749
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 = 273.148346721809, Press = -6.28502763080583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7140.7553   -7140.7553   -7212.3369   -7212.3369    277.02835    277.02835    24532.455    24532.455   -865.71306   -865.71306 
   18000   -7143.4282   -7143.4282   -7213.6918   -7213.6918    271.92727    271.92727    24567.642    24567.642   -3872.8381   -3872.8381 
Loop time of 8.3606 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.334 ns/day, 2.322 hours/ns, 119.609 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0916     | 8.0916     | 8.0916     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09239    | 0.09239    | 0.09239    |   0.0 |  1.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12472    | 0.12472    | 0.12472    |   0.0 |  1.49
Other   |            | 0.05182    |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339398 ave 339398 max 339398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339398
Ave neighs/atom = 169.699
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 = 273.193726531456, Press = -3.10277230550276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7143.4282   -7143.4282   -7213.6918   -7213.6918    271.92727    271.92727    24567.642    24567.642   -3872.8381   -3872.8381 
   19000   -7140.7821   -7140.7821   -7213.3707   -7213.3707    280.92553    280.92553    24536.133    24536.133   -1306.9358   -1306.9358 
Loop time of 8.71837 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.910 ns/day, 2.422 hours/ns, 114.700 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5558     | 8.5558     | 8.5558     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048414   | 0.048414   | 0.048414   |   0.0 |  0.56
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10231    | 0.10231    | 0.10231    |   0.0 |  1.17
Other   |            | 0.01184    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339100 ave 339100 max 339100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339100
Ave neighs/atom = 169.55
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 = 273.353234110171, Press = 2.76197222891374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7140.7821   -7140.7821   -7213.3707   -7213.3707    280.92553    280.92553    24536.133    24536.133   -1306.9358   -1306.9358 
   20000   -7144.5183   -7144.5183   -7212.4051   -7212.4051    262.72922    262.72922    24505.434    24505.434    1012.7172    1012.7172 
Loop time of 6.76399 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.774 ns/day, 1.879 hours/ns, 147.842 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5761     | 6.5761     | 6.5761     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032217   | 0.032217   | 0.032217   |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1437     | 0.1437     | 0.1437     |   0.0 |  2.12
Other   |            | 0.01198    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339316 ave 339316 max 339316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339316
Ave neighs/atom = 169.658
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 = 273.415556619872, Press = 1.88016405289703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7144.5183   -7144.5183   -7212.4051   -7212.4051    262.72922    262.72922    24505.434    24505.434    1012.7172    1012.7172 
   21000   -7141.9678   -7141.9678    -7212.272    -7212.272    272.08424    272.08424    24499.886    24499.886    1598.7398    1598.7398 
Loop time of 7.41202 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.657 ns/day, 2.059 hours/ns, 134.916 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.176      | 7.176      | 7.176      |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071765   | 0.071765   | 0.071765   |   0.0 |  0.97
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13248    | 0.13248    | 0.13248    |   0.0 |  1.79
Other   |            | 0.03172    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339452 ave 339452 max 339452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339452
Ave neighs/atom = 169.726
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 = 273.391989320097, Press = -0.577578376012654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7141.9678   -7141.9678    -7212.272    -7212.272    272.08424    272.08424    24499.886    24499.886    1598.7398    1598.7398 
   22000   -7140.7343   -7140.7343   -7211.7454   -7211.7454    274.82037    274.82037    24521.145    24521.145    24.232866    24.232866 
Loop time of 6.46911 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.356 ns/day, 1.797 hours/ns, 154.581 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3235     | 6.3235     | 6.3235     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031631   | 0.031631   | 0.031631   |   0.0 |  0.49
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.10219    | 0.10219    | 0.10219    |   0.0 |  1.58
Other   |            | 0.01173    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339738 ave 339738 max 339738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339738
Ave neighs/atom = 169.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.366244126459, Press = -0.854982015885637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7140.7343   -7140.7343   -7211.7454   -7211.7454    274.82037    274.82037    24521.145    24521.145    24.232866    24.232866 
   23000   -7145.2159   -7145.2159   -7214.6492   -7214.6492    268.71401    268.71401    24518.601    24518.601   -272.41757   -272.41757 
Loop time of 7.57919 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.400 ns/day, 2.105 hours/ns, 131.940 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    | 7.4126     | 7.4126     | 7.4126     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052236   | 0.052236   | 0.052236   |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10262    | 0.10262    | 0.10262    |   0.0 |  1.35
Other   |            | 0.01174    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339656 ave 339656 max 339656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339656
Ave neighs/atom = 169.828
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.339338453908, Press = -0.626662574269065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7145.2159   -7145.2159   -7214.6492   -7214.6492    268.71401    268.71401    24518.601    24518.601   -272.41757   -272.41757 
   24000   -7143.2699   -7143.2699   -7214.0022   -7214.0022    273.74155    273.74155    24517.535    24517.535   -48.364893   -48.364893 
Loop time of 6.59484 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.101 ns/day, 1.832 hours/ns, 151.634 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4157     | 6.4157     | 6.4157     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051978   | 0.051978   | 0.051978   |   0.0 |  0.79
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.11543    | 0.11543    | 0.11543    |   0.0 |  1.75
Other   |            | 0.01166    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339510 ave 339510 max 339510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339510
Ave neighs/atom = 169.755
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 = 273.352245796871, Press = -1.06010000869552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7143.2699   -7143.2699   -7214.0022   -7214.0022    273.74155    273.74155    24517.535    24517.535   -48.364893   -48.364893 
   25000   -7141.1037   -7141.1037   -7211.3685   -7211.3685    271.93228    271.93228    24528.884    24528.884   -507.33183   -507.33183 
Loop time of 6.6576 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.978 ns/day, 1.849 hours/ns, 150.204 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5301     | 6.5301     | 6.5301     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033172   | 0.033172   | 0.033172   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.082469   | 0.082469   | 0.082469   |   0.0 |  1.24
Other   |            | 0.01185    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339468 ave 339468 max 339468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339468
Ave neighs/atom = 169.734
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 = 273.265427019688, Press = -0.61119674505396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7141.1037   -7141.1037   -7211.3685   -7211.3685    271.93228    271.93228    24528.884    24528.884   -507.33183   -507.33183 
   26000   -7145.0841   -7145.0841   -7213.4422   -7213.4422    264.55292    264.55292    24505.641    24505.641    904.30158    904.30158 
Loop time of 7.20244 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.996 ns/day, 2.001 hours/ns, 138.842 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9952     | 6.9952     | 6.9952     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031886   | 0.031886   | 0.031886   |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16351    | 0.16351    | 0.16351    |   0.0 |  2.27
Other   |            | 0.01179    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339644 ave 339644 max 339644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339644
Ave neighs/atom = 169.822
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 = 273.157870124189, Press = 0.26965255557178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7145.0841   -7145.0841   -7213.4422   -7213.4422    264.55292    264.55292    24505.641    24505.641    904.30158    904.30158 
   27000   -7141.0491   -7141.0491   -7212.1842   -7212.1842    275.30023    275.30023     24500.49     24500.49    1601.0323    1601.0323 
Loop time of 7.25261 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.913 ns/day, 2.015 hours/ns, 137.881 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0258     | 7.0258     | 7.0258     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031991   | 0.031991   | 0.031991   |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18307    | 0.18307    | 0.18307    |   0.0 |  2.52
Other   |            | 0.01175    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339538 ave 339538 max 339538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339538
Ave neighs/atom = 169.769
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.103086124206, Press = -0.287159869785572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7141.0491   -7141.0491   -7212.1842   -7212.1842    275.30023    275.30023     24500.49     24500.49    1601.0323    1601.0323 
   28000   -7139.0656   -7139.0656   -7211.4547   -7211.4547    280.15331    280.15331    24509.789    24509.789    1026.8231    1026.8231 
Loop time of 7.32305 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.798 ns/day, 2.034 hours/ns, 136.555 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    | 7.068      | 7.068      | 7.068      |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072095   | 0.072095   | 0.072095   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17098    | 0.17098    | 0.17098    |   0.0 |  2.33
Other   |            | 0.01196    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339626 ave 339626 max 339626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339626
Ave neighs/atom = 169.813
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 = 273.078979255447, Press = -2.84776632975164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7139.0656   -7139.0656   -7211.4547   -7211.4547    280.15331    280.15331    24509.789    24509.789    1026.8231    1026.8231 
   29000   -7142.6355   -7142.6355   -7212.6563   -7212.6563    270.98804    270.98804    24547.905    24547.905    -2116.504    -2116.504 
Loop time of 7.9839 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.822 ns/day, 2.218 hours/ns, 125.252 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7558     | 7.7558     | 7.7558     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03242    | 0.03242    | 0.03242    |   0.0 |  0.41
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.18358    | 0.18358    | 0.18358    |   0.0 |  2.30
Other   |            | 0.01205    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339466 ave 339466 max 339466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339466
Ave neighs/atom = 169.733
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 = 273.158624068971, Press = -3.38787495290836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7142.6355   -7142.6355   -7212.6563   -7212.6563    270.98804    270.98804    24547.905    24547.905    -2116.504    -2116.504 
   30000   -7137.7654   -7137.7654   -7210.9653   -7210.9653    283.29121    283.29121    24565.337    24565.337   -3124.8631   -3124.8631 
Loop time of 7.08065 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.202 ns/day, 1.967 hours/ns, 141.230 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9333     | 6.9333     | 6.9333     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032088   | 0.032088   | 0.032088   |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10326    | 0.10326    | 0.10326    |   0.0 |  1.46
Other   |            | 0.01194    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339390 ave 339390 max 339390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339390
Ave neighs/atom = 169.695
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 = 273.239671218029, Press = -0.32964430415652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7137.7654   -7137.7654   -7210.9653   -7210.9653    283.29121    283.29121    24565.337    24565.337   -3124.8631   -3124.8631 
   31000   -7141.8104   -7141.8104   -7213.7797   -7213.7797    278.52881    278.52881    24520.455    24520.455   -160.23852   -160.23852 
Loop time of 8.31338 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.393 ns/day, 2.309 hours/ns, 120.288 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0686     | 8.0686     | 8.0686     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072476   | 0.072476   | 0.072476   |   0.0 |  0.87
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.10025    | 0.10025    | 0.10025    |   0.0 |  1.21
Other   |            | 0.07201    |            |       |  0.87

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339332 ave 339332 max 339332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339332
Ave neighs/atom = 169.666
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 = 273.279576045328, Press = 0.390169513195382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7141.8104   -7141.8104   -7213.7797   -7213.7797    278.52881    278.52881    24520.455    24520.455   -160.23852   -160.23852 
   32000   -7143.4016   -7143.4016   -7213.0184   -7213.0184    269.42397    269.42397    24506.481    24506.481     990.3772     990.3772 
Loop time of 6.85019 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.613 ns/day, 1.903 hours/ns, 145.981 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.702      | 6.702      | 6.702      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052236   | 0.052236   | 0.052236   |   0.0 |  0.76
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.083914   | 0.083914   | 0.083914   |   0.0 |  1.22
Other   |            | 0.01201    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339528 ave 339528 max 339528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339528
Ave neighs/atom = 169.764
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 = 273.29200186729, Press = -0.494260231382872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7143.4016   -7143.4016   -7213.0184   -7213.0184    269.42397    269.42397    24506.481    24506.481     990.3772     990.3772 
   33000   -7137.9011   -7137.9011   -7210.9584   -7210.9584    282.73957    282.73957    24521.454    24521.454    252.27028    252.27028 
Loop time of 5.9571 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.504 ns/day, 1.655 hours/ns, 167.867 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8093     | 5.8093     | 5.8093     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051965   | 0.051965   | 0.051965   |   0.0 |  0.87
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.083927   | 0.083927   | 0.083927   |   0.0 |  1.41
Other   |            | 0.01191    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339748 ave 339748 max 339748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339748
Ave neighs/atom = 169.874
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 = 273.369249795776, Press = -1.39898546157098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7137.9011   -7137.9011   -7210.9584   -7210.9584    282.73957    282.73957    24521.454    24521.454    252.27028    252.27028 
   34000   -7142.5882   -7142.5882   -7212.3454   -7212.3454     269.9676     269.9676    24538.524    24538.524   -1467.0611   -1467.0611 
Loop time of 6.35415 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.597 ns/day, 1.765 hours/ns, 157.378 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1664     | 6.1664     | 6.1664     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082049   | 0.082049   | 0.082049   |   0.0 |  1.29
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.093898   | 0.093898   | 0.093898   |   0.0 |  1.48
Other   |            | 0.0118     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339700 ave 339700 max 339700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339700
Ave neighs/atom = 169.85
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 = 273.397723506636, Press = -1.88347752835113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7142.5882   -7142.5882   -7212.3454   -7212.3454     269.9676     269.9676    24538.524    24538.524   -1467.0611   -1467.0611 
   35000   -7139.1142   -7139.1142   -7210.3126   -7210.3126    275.54503    275.54503    24554.736    24554.736   -2222.4638   -2222.4638 
Loop time of 8.52984 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.129 ns/day, 2.369 hours/ns, 117.236 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2634     | 8.2634     | 8.2634     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051996   | 0.051996   | 0.051996   |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18262    | 0.18262    | 0.18262    |   0.0 |  2.14
Other   |            | 0.03182    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339408 ave 339408 max 339408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339408
Ave neighs/atom = 169.704
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 = 273.44721123567, Press = 0.772817310585922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7139.1142   -7139.1142   -7210.3126   -7210.3126    275.54503    275.54503    24554.736    24554.736   -2222.4638   -2222.4638 
   36000   -7143.1015   -7143.1015    -7213.211    -7213.211    271.33073    271.33073    24496.825    24496.825    1744.2577    1744.2577 
Loop time of 7.95183 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.865 ns/day, 2.209 hours/ns, 125.757 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7661     | 7.7661     | 7.7661     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07188    | 0.07188    | 0.07188    |   0.0 |  0.90
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10198    | 0.10198    | 0.10198    |   0.0 |  1.28
Other   |            | 0.01184    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339428 ave 339428 max 339428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339428
Ave neighs/atom = 169.714
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 = 273.448031610833, Press = 1.44891680760821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7143.1015   -7143.1015    -7213.211    -7213.211    271.33073    271.33073    24496.825    24496.825    1744.2577    1744.2577 
   37000   -7141.8781   -7141.8781   -7212.4118   -7212.4118    272.97261    272.97261    24492.663    24492.663    2147.3377    2147.3377 
Loop time of 6.98254 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.374 ns/day, 1.940 hours/ns, 143.214 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7556     | 6.7556     | 6.7556     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0722     | 0.0722     | 0.0722     |   0.0 |  1.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10266    | 0.10266    | 0.10266    |   0.0 |  1.47
Other   |            | 0.05208    |            |       |  0.75

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339746 ave 339746 max 339746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339746
Ave neighs/atom = 169.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.445966803354, Press = -0.720049922452835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7141.8781   -7141.8781   -7212.4118   -7212.4118    272.97261    272.97261    24492.663    24492.663    2147.3377    2147.3377 
   38000   -7143.8602   -7143.8602   -7213.1604   -7213.1604    268.19903    268.19903     24518.27     24518.27   -60.474585   -60.474585 
Loop time of 8.07745 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.696 ns/day, 2.244 hours/ns, 123.801 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9506     | 7.9506     | 7.9506     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032178   | 0.032178   | 0.032178   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.082779   | 0.082779   | 0.082779   |   0.0 |  1.02
Other   |            | 0.01183    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339838 ave 339838 max 339838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339838
Ave neighs/atom = 169.919
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 = 273.367271054843, Press = -1.14623453529754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -7143.8602   -7143.8602   -7213.1604   -7213.1604    268.19903    268.19903     24518.27     24518.27   -60.474585   -60.474585 
   39000   -7139.4382   -7139.4382   -7212.3177   -7212.3177    282.05149    282.05149    24527.621    24527.621   -454.59643   -454.59643 
Loop time of 7.44086 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.612 ns/day, 2.067 hours/ns, 134.393 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2137     | 7.2137     | 7.2137     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052288   | 0.052288   | 0.052288   |   0.0 |  0.70
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  1.65
Other   |            | 0.05205    |            |       |  0.70

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339402 ave 339402 max 339402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339402
Ave neighs/atom = 169.701
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 = 273.360502921129, Press = -0.57037632891244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7139.4382   -7139.4382   -7212.3177   -7212.3177    282.05149    282.05149    24527.621    24527.621   -454.59643   -454.59643 
   40000   -7143.6868   -7143.6868   -7213.8887   -7213.8887    271.68848    271.68848    24518.026    24518.026   -43.871754   -43.871754 
Loop time of 6.29436 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.727 ns/day, 1.748 hours/ns, 158.872 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.087      | 6.087      | 6.087      |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031654   | 0.031654   | 0.031654   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16397    | 0.16397    | 0.16397    |   0.0 |  2.61
Other   |            | 0.01174    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339606 ave 339606 max 339606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339606
Ave neighs/atom = 169.803
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.377018795069, Press = -0.554853232058576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -7143.6868   -7143.6868   -7213.8887   -7213.8887    271.68848    271.68848    24518.026    24518.026   -43.871754   -43.871754 
   41000   -7139.6268   -7139.6268   -7211.4429   -7211.4429    277.93583    277.93583    24517.797    24517.797    400.56361    400.56361 
Loop time of 6.61799 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.055 ns/day, 1.838 hours/ns, 151.103 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4856     | 6.4856     | 6.4856     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037859   | 0.037859   | 0.037859   |   0.0 |  0.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.082568   | 0.082568   | 0.082568   |   0.0 |  1.25
Other   |            | 0.01191    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339634 ave 339634 max 339634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339634
Ave neighs/atom = 169.817
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 = 273.394860340768, Press = -0.253562001613143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -7139.6268   -7139.6268   -7211.4429   -7211.4429    277.93583    277.93583    24517.797    24517.797    400.56361    400.56361 
   42000   -7142.3697   -7142.3697   -7212.5112   -7212.5112    271.45511    271.45511    24498.894    24498.894     1656.264     1656.264 
Loop time of 6.98344 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.372 ns/day, 1.940 hours/ns, 143.196 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.807      | 6.807      | 6.807      |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03228    | 0.03228    | 0.03228    |   0.0 |  0.46
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.11221    | 0.11221    | 0.11221    |   0.0 |  1.61
Other   |            | 0.03191    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339854 ave 339854 max 339854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339854
Ave neighs/atom = 169.927
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 = 273.355261508684, Press = 0.0108182272219783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -7142.3697   -7142.3697   -7212.5112   -7212.5112    271.45511    271.45511    24498.894    24498.894     1656.264     1656.264 
   43000   -7140.5721   -7140.5721   -7212.1074   -7212.1074     276.8493     276.8493    24503.759    24503.759    1416.0755    1416.0755 
Loop time of 7.13253 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.114 ns/day, 1.981 hours/ns, 140.203 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.933      | 6.933      | 6.933      |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031714   | 0.031714   | 0.031714   |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15604    | 0.15604    | 0.15604    |   0.0 |  2.19
Other   |            | 0.0118     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339646 ave 339646 max 339646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339646
Ave neighs/atom = 169.823
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.329833771612, Press = -1.894395131754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -7140.5721   -7140.5721   -7212.1074   -7212.1074     276.8493     276.8493    24503.759    24503.759    1416.0755    1416.0755 
   44000   -7143.1251   -7143.1251   -7214.0089   -7214.0089    274.32752    274.32752    24539.574    24539.574   -1668.5917   -1668.5917 
Loop time of 7.78086 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.104 ns/day, 2.161 hours/ns, 128.520 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5446     | 7.5446     | 7.5446     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071877   | 0.071877   | 0.071877   |   0.0 |  0.92
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.15241    | 0.15241    | 0.15241    |   0.0 |  1.96
Other   |            | 0.01191    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339612 ave 339612 max 339612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339612
Ave neighs/atom = 169.806
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 = 273.306079792372, Press = -2.38771026654211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -7143.1251   -7143.1251   -7214.0089   -7214.0089    274.32752    274.32752    24539.574    24539.574   -1668.5917   -1668.5917 
   45000   -7142.7091   -7142.7091   -7211.9674   -7211.9674    268.03682    268.03682    24563.257    24563.257   -3285.5697   -3285.5697 
Loop time of 7.3732 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.718 ns/day, 2.048 hours/ns, 135.626 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1863     | 7.1863     | 7.1863     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052027   | 0.052027   | 0.052027   |   0.0 |  0.71
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.12287    | 0.12287    | 0.12287    |   0.0 |  1.67
Other   |            | 0.01194    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339560 ave 339560 max 339560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339560
Ave neighs/atom = 169.78
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 = 273.266406509364, Press = -0.563743977137929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -7142.7091   -7142.7091   -7211.9674   -7211.9674    268.03682    268.03682    24563.257    24563.257   -3285.5697   -3285.5697 
   46000   -7140.2132   -7140.2132   -7212.3833   -7212.3833    279.30586    279.30586     24531.16     24531.16   -690.14561   -690.14561 
Loop time of 6.97378 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.389 ns/day, 1.937 hours/ns, 143.394 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8264     | 6.8264     | 6.8264     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032061   | 0.032061   | 0.032061   |   0.0 |  0.46
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.083134   | 0.083134   | 0.083134   |   0.0 |  1.19
Other   |            | 0.03217    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339332 ave 339332 max 339332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339332
Ave neighs/atom = 169.666
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 = 273.21905515114, Press = 0.513585451596685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -7140.2132   -7140.2132   -7212.3833   -7212.3833    279.30586    279.30586     24531.16     24531.16   -690.14561   -690.14561 
   47000   -7144.0549   -7144.0549    -7213.172    -7213.172    267.49032    267.49032     24503.73     24503.73    1150.7832    1150.7832 
Loop time of 5.801 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.894 ns/day, 1.611 hours/ns, 172.384 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5881     | 5.5881     | 5.5881     |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092605   | 0.092605   | 0.092605   |   0.0 |  1.60
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.088514   | 0.088514   | 0.088514   |   0.0 |  1.53
Other   |            | 0.03171    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339632 ave 339632 max 339632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339632
Ave neighs/atom = 169.816
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 = 273.218975520342, Press = -0.28292075870995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -7144.0549   -7144.0549    -7213.172    -7213.172    267.49032    267.49032     24503.73     24503.73    1150.7832    1150.7832 
   48000   -7139.4368   -7139.4368   -7210.7537   -7210.7537    276.00385    276.00385    24510.077    24510.077    1129.6074    1129.6074 
Loop time of 5.83219 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.814 ns/day, 1.620 hours/ns, 171.462 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7061     | 5.7061     | 5.7061     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031662   | 0.031662   | 0.031662   |   0.0 |  0.54
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.082621   | 0.082621   | 0.082621   |   0.0 |  1.42
Other   |            | 0.01177    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339734 ave 339734 max 339734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339734
Ave neighs/atom = 169.867
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 = 273.246655968423, Press = -0.999943205869519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -7139.4368   -7139.4368   -7210.7537   -7210.7537    276.00385    276.00385    24510.077    24510.077    1129.6074    1129.6074 
   49000   -7140.6736   -7140.6736    -7212.373    -7212.373      277.484      277.484    24533.228    24533.228   -890.59507   -890.59507 
Loop time of 5.68808 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.190 ns/day, 1.580 hours/ns, 175.806 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5411     | 5.5411     | 5.5411     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031841   | 0.031841   | 0.031841   |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10331    | 0.10331    | 0.10331    |   0.0 |  1.82
Other   |            | 0.0118     |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339778 ave 339778 max 339778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339778
Ave neighs/atom = 169.889
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 = 273.266723017403, Press = -1.49555015140465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -7140.6736   -7140.6736    -7212.373    -7212.373      277.484      277.484    24533.228    24533.228   -890.59507   -890.59507 
   50000   -7142.9585   -7142.9585   -7212.6261   -7212.6261    269.62096    269.62096    24563.981    24563.981   -3399.6592   -3399.6592 
Loop time of 5.24287 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.480 ns/day, 1.456 hours/ns, 190.735 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0946     | 5.0946     | 5.0946     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032059   | 0.032059   | 0.032059   |   0.0 |  0.61
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10404    | 0.10404    | 0.10404    |   0.0 |  1.98
Other   |            | 0.01214    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339710 ave 339710 max 339710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339710
Ave neighs/atom = 169.855
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 = 273.308572671464, Press = -0.955125698901338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -7142.9585   -7142.9585   -7212.6261   -7212.6261    269.62096    269.62096    24563.981    24563.981   -3399.6592   -3399.6592 
   51000   -7141.7041   -7141.7041   -7212.2175   -7212.2175    272.89431    272.89431     24536.02     24536.02   -1168.9313   -1168.9313 
Loop time of 5.77283 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.967 ns/day, 1.604 hours/ns, 173.225 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6475     | 5.6475     | 5.6475     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031535   | 0.031535   | 0.031535   |   0.0 |  0.55
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.081735   | 0.081735   | 0.081735   |   0.0 |  1.42
Other   |            | 0.01205    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339442 ave 339442 max 339442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339442
Ave neighs/atom = 169.721
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 = 273.283783204944, Press = 0.965807519102367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -7141.7041   -7141.7041   -7212.2175   -7212.2175    272.89431    272.89431     24536.02     24536.02   -1168.9313   -1168.9313 
   52000   -7142.1622   -7142.1622   -7211.2053   -7211.2053    267.20377    267.20377    24487.325    24487.325    2697.1805    2697.1805 
Loop time of 5.25676 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.436 ns/day, 1.460 hours/ns, 190.231 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1285     | 5.1285     | 5.1285     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03234    | 0.03234    | 0.03234    |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.08321    | 0.08321    | 0.08321    |   0.0 |  1.58
Other   |            | 0.0127     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339784 ave 339784 max 339784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339784
Ave neighs/atom = 169.892
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
24520.3075543796

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0