# 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 6.126234233379364*${_u_distance}
variable latticeconst_converted equal 6.126234233379364*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.12623423337936
Lattice spacing in x,y,z = 6.12623 6.12623 6.12623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000479937 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 229922.140227974    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*1*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 229922.140227974*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 229922.140227974 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14.2649
  ghost atom cutoff = 14.2649
  binsize = 7.13245, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.2649
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6250.8786   -6250.8786   -6402.4111   -6402.4111       293.15       293.15    229922.14    229922.14    703.95166    703.95166 
    1000    -6081.654    -6081.654   -6237.2837   -6237.2837    301.07629    301.07629    236144.47    236144.47   -265.75929   -265.75929 
Loop time of 41.8381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.065 ns/day, 11.622 hours/ns, 23.902 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.915     | 40.915     | 40.915     |   0.0 | 97.79
Neigh   | 0.29213    | 0.29213    | 0.29213    |   0.0 |  0.70
Comm    | 0.15458    | 0.15458    | 0.15458    |   0.0 |  0.37
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.45589    | 0.45589    | 0.45589    |   0.0 |  1.09
Other   |            | 0.02031    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813474 ave 813474 max 813474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813474
Ave neighs/atom = 203.369
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -6081.654    -6081.654   -6237.2837   -6237.2837    301.07629    301.07629    236144.47    236144.47   -265.75929   -265.75929 
    2000   -6089.1657   -6089.1657     -6245.12     -6245.12    301.70429    301.70429    235286.39    235286.39    50.714994    50.714994 
Loop time of 41.7321 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.070 ns/day, 11.592 hours/ns, 23.962 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.775     | 40.775     | 40.775     |   0.0 | 97.71
Neigh   | 0.39174    | 0.39174    | 0.39174    |   0.0 |  0.94
Comm    | 0.11909    | 0.11909    | 0.11909    |   0.0 |  0.29
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37626    | 0.37626    | 0.37626    |   0.0 |  0.90
Other   |            | 0.07031    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813254 ave 813254 max 813254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813254
Ave neighs/atom = 203.314
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6089.1657   -6089.1657     -6245.12     -6245.12    301.70429    301.70429    235286.39    235286.39    50.714994    50.714994 
    3000   -6100.3068   -6100.3068   -6248.7831   -6248.7831    287.23759    287.23759    235327.05    235327.05   -40.830442   -40.830442 
Loop time of 43.4603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.635     | 42.635     | 42.635     |   0.0 | 98.10
Neigh   | 0.28574    | 0.28574    | 0.28574    |   0.0 |  0.66
Comm    | 0.18471    | 0.18471    | 0.18471    |   0.0 |  0.43
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31467    | 0.31467    | 0.31467    |   0.0 |  0.72
Other   |            | 0.04007    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814498 ave 814498 max 814498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814498
Ave neighs/atom = 203.625
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6100.3068   -6100.3068   -6248.7831   -6248.7831    287.23759    287.23759    235327.05    235327.05   -40.830442   -40.830442 
    4000    -6100.528    -6100.528   -6251.8238   -6251.8238    292.69213    292.69213    235131.57    235131.57    23.126506    23.126506 
Loop time of 41.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.091 ns/day, 11.479 hours/ns, 24.199 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.422     | 40.422     | 40.422     |   0.0 | 97.82
Neigh   | 0.40077    | 0.40077    | 0.40077    |   0.0 |  0.97
Comm    | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.37
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32541    | 0.32541    | 0.32541    |   0.0 |  0.79
Other   |            | 0.02104    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813956 ave 813956 max 813956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813956
Ave neighs/atom = 203.489
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -6100.528    -6100.528   -6251.8238   -6251.8238    292.69213    292.69213    235131.57    235131.57    23.126506    23.126506 
    5000   -6088.2975   -6088.2975   -6241.1188   -6241.1188    295.64326    295.64326    235587.38    235587.38    -54.75742    -54.75742 
Loop time of 42.4818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.801 hours/ns, 23.539 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.588     | 41.588     | 41.588     |   0.0 | 97.90
Neigh   | 0.38185    | 0.38185    | 0.38185    |   0.0 |  0.90
Comm    | 0.12379    | 0.12379    | 0.12379    |   0.0 |  0.29
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.34787    | 0.34787    | 0.34787    |   0.0 |  0.82
Other   |            | 0.04031    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814556 ave 814556 max 814556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814556
Ave neighs/atom = 203.639
Neighbor list builds = 6
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 = 294.454023161355, Press = 75.0162899678082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6088.2975   -6088.2975   -6241.1188   -6241.1188    295.64326    295.64326    235587.38    235587.38    -54.75742    -54.75742 
    6000   -6100.3253   -6100.3253   -6250.0041   -6250.0041    289.56366    289.56366    234895.57    234895.57    156.42372    156.42372 
Loop time of 42.2075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.047 ns/day, 11.724 hours/ns, 23.692 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.206     | 41.206     | 41.206     |   0.0 | 97.63
Neigh   | 0.31698    | 0.31698    | 0.31698    |   0.0 |  0.75
Comm    | 0.11413    | 0.11413    | 0.11413    |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.48953    | 0.48953    | 0.48953    |   0.0 |  1.16
Other   |            | 0.08061    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  812692 ave 812692 max 812692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812692
Ave neighs/atom = 203.173
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.353831083939, Press = -6.6498321093993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6100.3253   -6100.3253   -6250.0041   -6250.0041    289.56366    289.56366    234895.57    234895.57    156.42372    156.42372 
    7000   -6091.5013   -6091.5013    -6242.245    -6242.245    291.62381    291.62381    235722.37    235722.37   -140.33077   -140.33077 
Loop time of 40.0552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.126 hours/ns, 24.966 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.23      | 39.23      | 39.23      |   0.0 | 97.94
Neigh   | 0.30949    | 0.30949    | 0.30949    |   0.0 |  0.77
Comm    | 0.17432    | 0.17432    | 0.17432    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32086    | 0.32086    | 0.32086    |   0.0 |  0.80
Other   |            | 0.02022    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  815530 ave 815530 max 815530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815530
Ave neighs/atom = 203.882
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.141390356073, Press = 6.00761361125712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6091.5013   -6091.5013    -6242.245    -6242.245    291.62381    291.62381    235722.37    235722.37   -140.33077   -140.33077 
    8000   -6094.9019   -6094.9019   -6246.3007   -6246.3007    292.89119    292.89119    235145.11    235145.11     82.64261     82.64261 
Loop time of 38.8371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.225 ns/day, 10.788 hours/ns, 25.749 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.946     | 37.946     | 37.946     |   0.0 | 97.71
Neigh   | 0.39857    | 0.39857    | 0.39857    |   0.0 |  1.03
Comm    | 0.15414    | 0.15414    | 0.15414    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31806    | 0.31806    | 0.31806    |   0.0 |  0.82
Other   |            | 0.02026    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813232 ave 813232 max 813232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813232
Ave neighs/atom = 203.308
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.277211530386, Press = -2.12158248748636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6094.9019   -6094.9019   -6246.3007   -6246.3007    292.89119    292.89119    235145.11    235145.11     82.64261     82.64261 
    9000   -6093.3625   -6093.3625   -6243.9601   -6243.9601    291.34119    291.34119    235462.19    235462.19   -52.445496   -52.445496 
Loop time of 40.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.145 ns/day, 11.190 hours/ns, 24.824 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.305     | 39.305     | 39.305     |   0.0 | 97.57
Neigh   | 0.28449    | 0.28449    | 0.28449    |   0.0 |  0.71
Comm    | 0.16419    | 0.16419    | 0.16419    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44975    | 0.44975    | 0.44975    |   0.0 |  1.12
Other   |            | 0.08041    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814270 ave 814270 max 814270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814270
Ave neighs/atom = 203.567
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.180128419822, Press = 1.0587135065666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6093.3625   -6093.3625   -6243.9601   -6243.9601    291.34119    291.34119    235462.19    235462.19   -52.445496   -52.445496 
   10000   -6097.9844   -6097.9844   -6247.6691   -6247.6691    289.57533    289.57533     235145.9     235145.9    57.322192    57.322192 
Loop time of 39.8583 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.168 ns/day, 11.072 hours/ns, 25.089 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.954     | 38.954     | 38.954     |   0.0 | 97.73
Neigh   | 0.3493     | 0.3493     | 0.3493     |   0.0 |  0.88
Comm    | 0.054742   | 0.054742   | 0.054742   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41984    | 0.41984    | 0.41984    |   0.0 |  1.05
Other   |            | 0.08022    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813400 ave 813400 max 813400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813400
Ave neighs/atom = 203.35
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.379250918381, Press = -0.847830184101612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6097.9844   -6097.9844   -6247.6691   -6247.6691    289.57533    289.57533     235145.9     235145.9    57.322192    57.322192 
   11000   -6091.7752   -6091.7752   -6245.8431   -6245.8431    298.05474    298.05474    235444.45    235444.45   -42.171736   -42.171736 
Loop time of 37.7833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.287 ns/day, 10.495 hours/ns, 26.467 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.901     | 36.901     | 36.901     |   0.0 | 97.66
Neigh   | 0.34672    | 0.34672    | 0.34672    |   0.0 |  0.92
Comm    | 0.11369    | 0.11369    | 0.11369    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38148    | 0.38148    | 0.38148    |   0.0 |  1.01
Other   |            | 0.04038    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814922 ave 814922 max 814922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814922
Ave neighs/atom = 203.731
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.567378819486, Press = 1.0511988757491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6091.7752   -6091.7752   -6245.8431   -6245.8431    298.05474    298.05474    235444.45    235444.45   -42.171736   -42.171736 
   12000   -6095.1553   -6095.1553   -6246.4525   -6246.4525    292.69479    292.69479    235165.84    235165.84    68.915903    68.915903 
Loop time of 38.5555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.710 hours/ns, 25.937 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.715     | 37.715     | 37.715     |   0.0 | 97.82
Neigh   | 0.29681    | 0.29681    | 0.29681    |   0.0 |  0.77
Comm    | 0.11376    | 0.11376    | 0.11376    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36958    | 0.36958    | 0.36958    |   0.0 |  0.96
Other   |            | 0.06026    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813614 ave 813614 max 813614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813614
Ave neighs/atom = 203.404
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.525701002814, Press = -1.08266955311725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6095.1553   -6095.1553   -6246.4525   -6246.4525    292.69479    292.69479    235165.84    235165.84    68.915903    68.915903 
   13000   -6097.8322   -6097.8322   -6248.1945   -6248.1945     290.8861     290.8861    235491.42    235491.42   -110.02812   -110.02812 
Loop time of 37.3753 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.312 ns/day, 10.382 hours/ns, 26.756 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.514     | 36.514     | 36.514     |   0.0 | 97.69
Neigh   | 0.31603    | 0.31603    | 0.31603    |   0.0 |  0.85
Comm    | 0.09406    | 0.09406    | 0.09406    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39085    | 0.39085    | 0.39085    |   0.0 |  1.05
Other   |            | 0.06054    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  815794 ave 815794 max 815794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815794
Ave neighs/atom = 203.948
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.447199518989, Press = 1.63866383444413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6097.8322   -6097.8322   -6248.1945   -6248.1945     290.8861     290.8861    235491.42    235491.42   -110.02812   -110.02812 
   14000   -6092.0678   -6092.0678   -6247.0458   -6247.0458    299.81538    299.81538    235120.07    235120.07    96.085528    96.085528 
Loop time of 39.3077 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.198 ns/day, 10.919 hours/ns, 25.440 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.494     | 38.494     | 38.494     |   0.0 | 97.93
Neigh   | 0.31788    | 0.31788    | 0.31788    |   0.0 |  0.81
Comm    | 0.11404    | 0.11404    | 0.11404    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34125    | 0.34125    | 0.34125    |   0.0 |  0.87
Other   |            | 0.04051    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  812774 ave 812774 max 812774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812774
Ave neighs/atom = 203.194
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.392233699345, Press = -0.742551742919957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6092.0678   -6092.0678   -6247.0458   -6247.0458    299.81538    299.81538    235120.07    235120.07    96.085528    96.085528 
   15000   -6094.5399   -6094.5399   -6244.3062   -6244.3062    289.73322    289.73322    235493.11    235493.11   -67.862413   -67.862413 
Loop time of 38.6088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.238 ns/day, 10.725 hours/ns, 25.901 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.694     | 37.694     | 37.694     |   0.0 | 97.63
Neigh   | 0.30905    | 0.30905    | 0.30905    |   0.0 |  0.80
Comm    | 0.10399    | 0.10399    | 0.10399    |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.45115    | 0.45115    | 0.45115    |   0.0 |  1.17
Other   |            | 0.05032    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814732 ave 814732 max 814732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814732
Ave neighs/atom = 203.683
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.452469355403, Press = 0.709342673868427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6094.5399   -6094.5399   -6244.3062   -6244.3062    289.73322    289.73322    235493.11    235493.11   -67.862413   -67.862413 
   16000   -6093.5245   -6093.5245   -6246.0439   -6246.0439    295.05909    295.05909    235283.19    235283.19    27.823402    27.823402 
Loop time of 44.8384 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.724     | 43.724     | 43.724     |   0.0 | 97.51
Neigh   | 0.41583    | 0.41583    | 0.41583    |   0.0 |  0.93
Comm    | 0.25688    | 0.25688    | 0.25688    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40154    | 0.40154    | 0.40154    |   0.0 |  0.90
Other   |            | 0.04056    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813742 ave 813742 max 813742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813742
Ave neighs/atom = 203.435
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.485779282185, Press = -0.0975378747753312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6093.5245   -6093.5245   -6246.0439   -6246.0439    295.05909    295.05909    235283.19    235283.19    27.823402    27.823402 
   17000   -6095.1407   -6095.1407   -6247.7336   -6247.7336    295.20129    295.20129    235387.58    235387.58   -42.695359   -42.695359 
Loop time of 41.7174 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.071 ns/day, 11.588 hours/ns, 23.971 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.788     | 40.788     | 40.788     |   0.0 | 97.77
Neigh   | 0.29229    | 0.29229    | 0.29229    |   0.0 |  0.70
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46363    | 0.46363    | 0.46363    |   0.0 |  1.11
Other   |            | 0.06046    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814284 ave 814284 max 814284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814284
Ave neighs/atom = 203.571
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.465076556483, Press = 0.246292319964638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6095.1407   -6095.1407   -6247.7336   -6247.7336    295.20129    295.20129    235387.58    235387.58   -42.695359   -42.695359 
   18000   -6096.8614   -6096.8614   -6246.8903   -6246.8903    290.24102    290.24102    235136.94    235136.94    73.384598    73.384598 
Loop time of 44.2068 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.954 ns/day, 12.280 hours/ns, 22.621 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.281     | 43.281     | 43.281     |   0.0 | 97.91
Neigh   | 0.29619    | 0.29619    | 0.29619    |   0.0 |  0.67
Comm    | 0.074783   | 0.074783   | 0.074783   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49476    | 0.49476    | 0.49476    |   0.0 |  1.12
Other   |            | 0.06033    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813576 ave 813576 max 813576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813576
Ave neighs/atom = 203.394
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.43351530685, Press = 0.225717501310757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6096.8614   -6096.8614   -6246.8903   -6246.8903    290.24102    290.24102    235136.94    235136.94    73.384598    73.384598 
   19000   -6093.7798   -6093.7798   -6246.4832   -6246.4832    295.41512    295.41512    235521.82    235521.82   -98.888406   -98.888406 
Loop time of 43.8743 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.187 hours/ns, 22.792 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.917     | 42.917     | 42.917     |   0.0 | 97.82
Neigh   | 0.32259    | 0.32259    | 0.32259    |   0.0 |  0.74
Comm    | 0.053578   | 0.053578   | 0.053578   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50066    | 0.50066    | 0.50066    |   0.0 |  1.14
Other   |            | 0.08028    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813740 ave 813740 max 813740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813740
Ave neighs/atom = 203.435
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.356544757187, Press = -0.13227068455531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6093.7798   -6093.7798   -6246.4832   -6246.4832    295.41512    295.41512    235521.82    235521.82   -98.888406   -98.888406 
   20000   -6094.0829   -6094.0829   -6244.6595   -6244.6595    291.30047    291.30047     235053.2     235053.2    134.82041    134.82041 
Loop time of 41.9096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.642 hours/ns, 23.861 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.07      | 41.07      | 41.07      |   0.0 | 98.00
Neigh   | 0.32993    | 0.32993    | 0.32993    |   0.0 |  0.79
Comm    | 0.09397    | 0.09397    | 0.09397    |   0.0 |  0.22
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.39581    | 0.39581    | 0.39581    |   0.0 |  0.94
Other   |            | 0.02029    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814726 ave 814726 max 814726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814726
Ave neighs/atom = 203.681
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.350103537609, Press = 0.480120305307059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6094.0829   -6094.0829   -6244.6595   -6244.6595    291.30047    291.30047     235053.2     235053.2    134.82041    134.82041 
   21000   -6097.6539   -6097.6539   -6248.9295   -6248.9295    292.65289    292.65289    235567.58    235567.58   -145.30596   -145.30596 
Loop time of 44.9548 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.922 ns/day, 12.487 hours/ns, 22.245 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.844     | 43.844     | 43.844     |   0.0 | 97.53
Neigh   | 0.41398    | 0.41398    | 0.41398    |   0.0 |  0.92
Comm    | 0.17556    | 0.17556    | 0.17556    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44052    | 0.44052    | 0.44052    |   0.0 |  0.98
Other   |            | 0.08034    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813018 ave 813018 max 813018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813018
Ave neighs/atom = 203.255
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.354580561096, Press = -0.414775570934004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6097.6539   -6097.6539   -6248.9295   -6248.9295    292.65289    292.65289    235567.58    235567.58   -145.30596   -145.30596 
   22000   -6092.8709   -6092.8709   -6243.1752   -6243.1752    290.77394    290.77394     235077.3     235077.3    150.34696    150.34696 
Loop time of 44.0467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.235 hours/ns, 22.703 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.024     | 43.024     | 43.024     |   0.0 | 97.68
Neigh   | 0.33813    | 0.33813    | 0.33813    |   0.0 |  0.77
Comm    | 0.26409    | 0.26409    | 0.26409    |   0.0 |  0.60
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.36001    | 0.36001    | 0.36001    |   0.0 |  0.82
Other   |            | 0.06046    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  814898 ave 814898 max 814898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 814898
Ave neighs/atom = 203.725
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.30042833005, Press = 0.542620590873831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6092.8709   -6092.8709   -6243.1752   -6243.1752    290.77394    290.77394     235077.3     235077.3    150.34696    150.34696 
   23000   -6089.9297   -6089.9297   -6244.0698   -6244.0698    298.19445    298.19445    235589.56    235589.56   -92.810626   -92.810626 
Loop time of 43.5399 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.984 ns/day, 12.094 hours/ns, 22.967 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.682     | 42.682     | 42.682     |   0.0 | 98.03
Neigh   | 0.3292     | 0.3292     | 0.3292     |   0.0 |  0.76
Comm    | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35382    | 0.35382    | 0.35382    |   0.0 |  0.81
Other   |            | 0.02046    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813046 ave 813046 max 813046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813046
Ave neighs/atom = 203.262
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.289441895362, Press = -0.26567506831219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6089.9297   -6089.9297   -6244.0698   -6244.0698    298.19445    298.19445    235589.56    235589.56   -92.810626   -92.810626 
   24000   -6093.4443   -6093.4443   -6246.3673   -6246.3673    295.83988    295.83988    235152.51    235152.51    89.335836    89.335836 
Loop time of 42.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.029 ns/day, 11.831 hours/ns, 23.479 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.624     | 41.624     | 41.624     |   0.0 | 97.73
Neigh   | 0.37345    | 0.37345    | 0.37345    |   0.0 |  0.88
Comm    | 0.17359    | 0.17359    | 0.17359    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40126    | 0.40126    | 0.40126    |   0.0 |  0.94
Other   |            | 0.02028    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  815176 ave 815176 max 815176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815176
Ave neighs/atom = 203.794
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.242559398914, Press = 0.400362306936302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6093.4443   -6093.4443   -6246.3673   -6246.3673    295.83988    295.83988    235152.51    235152.51    89.335836    89.335836 
   25000   -6095.2685   -6095.2685   -6246.3725   -6246.3725    292.32097    292.32097    235588.83    235588.83    -132.9713    -132.9713 
Loop time of 43.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.981 hours/ns, 23.185 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.157     | 42.157     | 42.157     |   0.0 | 97.74
Neigh   | 0.35987    | 0.35987    | 0.35987    |   0.0 |  0.83
Comm    | 0.17387    | 0.17387    | 0.17387    |   0.0 |  0.40
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.42081    | 0.42081    | 0.42081    |   0.0 |  0.98
Other   |            | 0.02044    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  812692 ave 812692 max 812692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812692
Ave neighs/atom = 203.173
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212346112079, Press = -0.590305115266853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6095.2685   -6095.2685   -6246.3725   -6246.3725    292.32097    292.32097    235588.83    235588.83    -132.9713    -132.9713 
   26000   -6094.6893   -6094.6893   -6246.8664   -6246.8664    294.39697    294.39697    235099.61    235099.61    100.57769    100.57769 
Loop time of 44.1695 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.269 hours/ns, 22.640 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.301     | 43.301     | 43.301     |   0.0 | 98.03
Neigh   | 0.31271    | 0.31271    | 0.31271    |   0.0 |  0.71
Comm    | 0.15417    | 0.15417    | 0.15417    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36067    | 0.36067    | 0.36067    |   0.0 |  0.82
Other   |            | 0.04057    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  815542 ave 815542 max 815542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 815542
Ave neighs/atom = 203.886
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219965319692, Press = 0.671982586511759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6094.6893   -6094.6893   -6246.8664   -6246.8664    294.39697    294.39697    235099.61    235099.61    100.57769    100.57769 
   27000     -6094.21     -6094.21   -6248.1551   -6248.1551    297.81734    297.81734    235461.06    235461.06   -76.702783   -76.702783 
Loop time of 44.1181 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.255 hours/ns, 22.666 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.247     | 43.247     | 43.247     |   0.0 | 98.03
Neigh   | 0.32325    | 0.32325    | 0.32325    |   0.0 |  0.73
Comm    | 0.12753    | 0.12753    | 0.12753    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38024    | 0.38024    | 0.38024    |   0.0 |  0.86
Other   |            | 0.04019    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813402 ave 813402 max 813402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813402
Ave neighs/atom = 203.351
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.197243120994, Press = -0.318016037686276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000     -6094.21     -6094.21   -6248.1551   -6248.1551    297.81734    297.81734    235461.06    235461.06   -76.702783   -76.702783 
   28000    -6095.481    -6095.481   -6245.7854   -6245.7854    290.77399    290.77399    235210.29    235210.29    48.405297    48.405297 
Loop time of 44.3065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.950 ns/day, 12.307 hours/ns, 22.570 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.434     | 43.434     | 43.434     |   0.0 | 98.03
Neigh   | 0.34866    | 0.34866    | 0.34866    |   0.0 |  0.79
Comm    | 0.12367    | 0.12367    | 0.12367    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34004    | 0.34004    | 0.34004    |   0.0 |  0.77
Other   |            | 0.06052    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813864 ave 813864 max 813864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813864
Ave neighs/atom = 203.466
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.108264335758, Press = 0.256698086871175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -6095.481    -6095.481   -6245.7854   -6245.7854    290.77399    290.77399    235210.29    235210.29    48.405297    48.405297 
   29000   -6095.3572   -6095.3572   -6244.5791   -6244.5791    288.67983    288.67983    235403.24    235403.24   -31.027171   -31.027171 
Loop time of 43.7735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.159 hours/ns, 22.845 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.612     | 42.612     | 42.612     |   0.0 | 97.35
Neigh   | 0.42656    | 0.42656    | 0.42656    |   0.0 |  0.97
Comm    | 0.15391    | 0.15391    | 0.15391    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54047    | 0.54047    | 0.54047    |   0.0 |  1.23
Other   |            | 0.04038    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  813778 ave 813778 max 813778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813778
Ave neighs/atom = 203.445
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
235327.867125249

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0