# 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 6.070152866840363*${_u_distance}
variable latticeconst_converted equal 6.070152866840363*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.07015286684036
Lattice spacing in x,y,z = 6.07015 6.07015 6.07015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000354052 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_1959HighCutoff_Sr__MO_497591319122_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 223665.440515879    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 223665.440515879*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 223665.440515879 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 20.5961
  ghost atom cutoff = 20.5961
  binsize = 10.298, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5961
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6791.5606   -6791.5606   -6922.4167   -6922.4167       253.15       253.15    223665.44    223665.44    624.90615    624.90615 
    1000    -6646.134    -6646.134   -6777.3265   -6777.3265    253.80076    253.80076    228197.05    228197.05   -85.719468   -85.719468 
Loop time of 126.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.119 hours/ns, 7.910 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    | 125.31     | 125.31     | 125.31     |   0.0 | 99.11
Neigh   | 0.57338    | 0.57338    | 0.57338    |   0.0 |  0.45
Comm    | 0.18658    | 0.18658    | 0.18658    |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31536    | 0.31536    | 0.31536    |   0.0 |  0.25
Other   |            | 0.04364    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5607e+06 ave 2.5607e+06 max 2.5607e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2560704
Ave neighs/atom = 640.176
Neighbor list builds = 4
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -6646.134    -6646.134   -6777.3265   -6777.3265    253.80076    253.80076    228197.05    228197.05   -85.719468   -85.719468 
    2000   -6653.3244   -6653.3244   -6785.8123   -6785.8123    256.30684    256.30684    228093.99    228093.99   -125.12957   -125.12957 
Loop time of 142.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.553 hours/ns, 7.023 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.8      | 140.8      | 140.8      |   0.0 | 98.88
Neigh   | 0.93467    | 0.93467    | 0.93467    |   0.0 |  0.66
Comm    | 0.18718    | 0.18718    | 0.18718    |   0.0 |  0.13
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44566    | 0.44566    | 0.44566    |   0.0 |  0.31
Other   |            | 0.02353    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55362e+06 ave 2.55362e+06 max 2.55362e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553622
Ave neighs/atom = 638.405
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6653.3244   -6653.3244   -6785.8123   -6785.8123    256.30684    256.30684    228093.99    228093.99   -125.12957   -125.12957 
    3000   -6659.6848   -6659.6848   -6794.9525   -6794.9525    261.68442    261.68442    227833.53    227833.53   -74.902449   -74.902449 
Loop time of 140.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.151 hours/ns, 7.095 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.44     | 139.44     | 139.44     |   0.0 | 98.93
Neigh   | 0.87009    | 0.87009    | 0.87009    |   0.0 |  0.62
Comm    | 0.26156    | 0.26156    | 0.26156    |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33087    | 0.33087    | 0.33087    |   0.0 |  0.23
Other   |            | 0.04366    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55617e+06 ave 2.55617e+06 max 2.55617e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556174
Ave neighs/atom = 639.043
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6659.6848   -6659.6848   -6794.9525   -6794.9525    261.68442    261.68442    227833.53    227833.53   -74.902449   -74.902449 
    4000   -6662.4617   -6662.4617   -6789.5395   -6789.5395    245.84052    245.84052    227760.32    227760.32   -20.358866   -20.358866 
Loop time of 135.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.713 hours/ns, 7.365 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.65     | 134.65     | 134.65     |   0.0 | 99.18
Neigh   | 0.63831    | 0.63831    | 0.63831    |   0.0 |  0.47
Comm    | 0.13746    | 0.13746    | 0.13746    |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27396    | 0.27396    | 0.27396    |   0.0 |  0.20
Other   |            | 0.0675     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55539e+06 ave 2.55539e+06 max 2.55539e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555390
Ave neighs/atom = 638.847
Neighbor list builds = 4
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6662.4617   -6662.4617   -6789.5395   -6789.5395    245.84052    245.84052    227760.32    227760.32   -20.358866   -20.358866 
    5000   -6655.4306   -6655.4306   -6786.6326   -6786.6326    253.81928    253.81928    227549.07    227549.07    143.37976    143.37976 
Loop time of 130.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.379 hours/ns, 7.636 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.79     | 129.79     | 129.79     |   0.0 | 99.10
Neigh   | 0.67284    | 0.67284    | 0.67284    |   0.0 |  0.51
Comm    | 0.14648    | 0.14648    | 0.14648    |   0.0 |  0.11
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.2959     | 0.2959     | 0.2959     |   0.0 |  0.23
Other   |            | 0.06378    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55134e+06 ave 2.55134e+06 max 2.55134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551344
Ave neighs/atom = 637.836
Neighbor list builds = 4
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 = 257.333621487766, Press = 116.830988507231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6655.4306   -6655.4306   -6786.6326   -6786.6326    253.81928    253.81928    227549.07    227549.07    143.37976    143.37976 
    6000   -6657.8887   -6657.8887   -6787.8548   -6787.8548    251.42825    251.42825    227374.89    227374.89    207.31879    207.31879 
Loop time of 148.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.205 hours/ns, 6.741 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    | 146.7      | 146.7      | 146.7      |   0.0 | 98.89
Neigh   | 0.87718    | 0.87718    | 0.87718    |   0.0 |  0.59
Comm    | 0.28722    | 0.28722    | 0.28722    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43105    | 0.43105    | 0.43105    |   0.0 |  0.29
Other   |            | 0.04366    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55262e+06 ave 2.55262e+06 max 2.55262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552618
Ave neighs/atom = 638.154
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 = 252.248303745002, Press = 3.99785608493196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6657.8887   -6657.8887   -6787.8548   -6787.8548    251.42825    251.42825    227374.89    227374.89    207.31879    207.31879 
    7000   -6653.8395   -6653.8395     -6787.55     -6787.55    258.67213    258.67213     227933.8     227933.8   -52.142961   -52.142961 
Loop time of 152.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.274 hours/ns, 6.571 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    | 150.68     | 150.68     | 150.68     |   0.0 | 99.01
Neigh   | 1.0207     | 1.0207     | 1.0207     |   0.0 |  0.67
Comm    | 0.13772    | 0.13772    | 0.13772    |   0.0 |  0.09
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.32009    | 0.32009    | 0.32009    |   0.0 |  0.21
Other   |            | 0.02356    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55244e+06 ave 2.55244e+06 max 2.55244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552438
Ave neighs/atom = 638.11
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 = 253.267171022688, Press = -1.06646632539889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6653.8395   -6653.8395     -6787.55     -6787.55    258.67213    258.67213     227933.8     227933.8   -52.142961   -52.142961 
    8000   -6658.8808   -6658.8808   -6788.6481   -6788.6481    251.04376    251.04376    228106.34    228106.34    -179.4858    -179.4858 
Loop time of 149.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.573 hours/ns, 6.682 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.04     | 148.04     | 148.04     |   0.0 | 98.92
Neigh   | 0.99037    | 0.99037    | 0.99037    |   0.0 |  0.66
Comm    | 0.2283     | 0.2283     | 0.2283     |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34009    | 0.34009    | 0.34009    |   0.0 |  0.23
Other   |            | 0.06356    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55722e+06 ave 2.55722e+06 max 2.55722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2557224
Ave neighs/atom = 639.306
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 = 253.094264644643, Press = 2.0793691876993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6658.8808   -6658.8808   -6788.6481   -6788.6481    251.04376    251.04376    228106.34    228106.34    -179.4858    -179.4858 
    9000   -6654.5149   -6654.5149    -6785.986    -6785.986    254.33978    254.33978    227899.64    227899.64   -43.628529   -43.628529 
Loop time of 148.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.370 hours/ns, 6.715 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    | 147.32     | 147.32     | 147.32     |   0.0 | 98.92
Neigh   | 0.86241    | 0.86241    | 0.86241    |   0.0 |  0.58
Comm    | 0.18739    | 0.18739    | 0.18739    |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49996    | 0.49996    | 0.49996    |   0.0 |  0.34
Other   |            | 0.06386    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55513e+06 ave 2.55513e+06 max 2.55513e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555134
Ave neighs/atom = 638.784
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 = 253.41706717725, Press = 2.29839030030847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6654.5149   -6654.5149    -6785.986    -6785.986    254.33978    254.33978    227899.64    227899.64   -43.628529   -43.628529 
   10000   -6657.0396   -6657.0396   -6786.5454   -6786.5454    250.53783    250.53783    227750.06    227750.06    24.129138    24.129138 
Loop time of 141.504 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.307 hours/ns, 7.067 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.17     | 140.17     | 140.17     |   0.0 | 99.06
Neigh   | 0.75118    | 0.75118    | 0.75118    |   0.0 |  0.53
Comm    | 0.16114    | 0.16114    | 0.16114    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36103    | 0.36103    | 0.36103    |   0.0 |  0.26
Other   |            | 0.06071    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55646e+06 ave 2.55646e+06 max 2.55646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556460
Ave neighs/atom = 639.115
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 = 253.391418017988, Press = 1.62045232300813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6657.0396   -6657.0396   -6786.5454   -6786.5454    250.53783    250.53783    227750.06    227750.06    24.129138    24.129138 
   11000    -6656.194    -6656.194   -6785.5152   -6785.5152    250.18052    250.18052    227777.66    227777.66    27.992117    27.992117 
Loop time of 143.234 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.787 hours/ns, 6.982 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    | 141.74     | 141.74     | 141.74     |   0.0 | 98.95
Neigh   | 0.85599    | 0.85599    | 0.85599    |   0.0 |  0.60
Comm    | 0.2675     | 0.2675     | 0.2675     |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31033    | 0.31033    | 0.31033    |   0.0 |  0.22
Other   |            | 0.06384    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55517e+06 ave 2.55517e+06 max 2.55517e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555166
Ave neighs/atom = 638.792
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 = 253.348854739125, Press = 1.09892892212909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -6656.194    -6656.194   -6785.5152   -6785.5152    250.18052    250.18052    227777.66    227777.66    27.992117    27.992117 
   12000   -6655.9984   -6655.9984   -6785.5373   -6785.5373    250.60194    250.60194    227760.05    227760.05    33.299907    33.299907 
Loop time of 159.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.542 ns/day, 44.314 hours/ns, 6.268 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.8      | 157.8      | 157.8      |   0.0 | 98.91
Neigh   | 1.0262     | 1.0262     | 1.0262     |   0.0 |  0.64
Comm    | 0.27884    | 0.27884    | 0.27884    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38259    | 0.38259    | 0.38259    |   0.0 |  0.24
Other   |            | 0.04391    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55476e+06 ave 2.55476e+06 max 2.55476e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554764
Ave neighs/atom = 638.691
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 = 253.278422782622, Press = 0.27997323232439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6655.9984   -6655.9984   -6785.5373   -6785.5373    250.60194    250.60194    227760.05    227760.05    33.299907    33.299907 
   13000   -6653.9479   -6653.9479   -6786.0039   -6786.0039    255.47138    255.47138    228093.99    228093.99   -131.14015   -131.14015 
Loop time of 152.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.455 hours/ns, 6.543 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    | 151.11     | 151.11     | 151.11     |   0.0 | 98.87
Neigh   | 0.92696    | 0.92696    | 0.92696    |   0.0 |  0.61
Comm    | 0.28307    | 0.28307    | 0.28307    |   0.0 |  0.19
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.43329    | 0.43329    | 0.43329    |   0.0 |  0.28
Other   |            | 0.08363    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55278e+06 ave 2.55278e+06 max 2.55278e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552782
Ave neighs/atom = 638.196
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 = 253.151309927995, Press = 0.375829620656058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6653.9479   -6653.9479   -6786.0039   -6786.0039    255.47138    255.47138    228093.99    228093.99   -131.14015   -131.14015 
   14000   -6654.9234   -6654.9234    -6787.687    -6787.687    256.84015    256.84015    228142.73    228142.73   -169.82412   -169.82412 
Loop time of 145.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.592 ns/day, 40.521 hours/ns, 6.855 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    | 144.56     | 144.56     | 144.56     |   0.0 | 99.10
Neigh   | 0.80529    | 0.80529    | 0.80529    |   0.0 |  0.55
Comm    | 0.14227    | 0.14227    | 0.14227    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3023     | 0.3023     | 0.3023     |   0.0 |  0.21
Other   |            | 0.06405    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.555e+06 ave 2.555e+06 max 2.555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555000
Ave neighs/atom = 638.75
Neighbor list builds = 4
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 = 253.192713390468, Press = 1.47114582963948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6654.9234   -6654.9234    -6787.687    -6787.687    256.84015    256.84015    228142.73    228142.73   -169.82412   -169.82412 
   15000   -6657.9777   -6657.9777   -6787.7744   -6787.7744    251.10051    251.10051    227536.71    227536.71     126.0186     126.0186 
Loop time of 142.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.496 hours/ns, 7.033 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.49     | 140.49     | 140.49     |   0.0 | 98.81
Neigh   | 0.8915     | 0.8915     | 0.8915     |   0.0 |  0.63
Comm    | 0.19022    | 0.19022    | 0.19022    |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57196    | 0.57196    | 0.57196    |   0.0 |  0.40
Other   |            | 0.04409    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55856e+06 ave 2.55856e+06 max 2.55856e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558562
Ave neighs/atom = 639.64
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 = 253.05999657379, Press = 1.81611247584844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6657.9777   -6657.9777   -6787.7744   -6787.7744    251.10051    251.10051    227536.71    227536.71     126.0186     126.0186 
   16000   -6649.2752   -6649.2752   -6783.7751   -6783.7751     260.1992     260.1992    227441.16    227441.16    241.11996    241.11996 
Loop time of 144.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.229 hours/ns, 6.905 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    | 143.46     | 143.46     | 143.46     |   0.0 | 99.06
Neigh   | 0.90055    | 0.90055    | 0.90055    |   0.0 |  0.62
Comm    | 0.16768    | 0.16768    | 0.16768    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27183    | 0.27183    | 0.27183    |   0.0 |  0.19
Other   |            | 0.02362    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54864e+06 ave 2.54864e+06 max 2.54864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548636
Ave neighs/atom = 637.159
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 = 253.23269323205, Press = 0.600175432958508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6649.2752   -6649.2752   -6783.7751   -6783.7751     260.1992     260.1992    227441.16    227441.16    241.11996    241.11996 
   17000   -6656.8689   -6656.8689   -6787.2511   -6787.2511    252.23312    252.23312    227741.54    227741.54    29.794722    29.794722 
Loop time of 136.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.030 hours/ns, 7.304 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.48     | 135.48     | 135.48     |   0.0 | 98.95
Neigh   | 0.85813    | 0.85813    | 0.85813    |   0.0 |  0.63
Comm    | 0.24781    | 0.24781    | 0.24781    |   0.0 |  0.18
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.30204    | 0.30204    | 0.30204    |   0.0 |  0.22
Other   |            | 0.02364    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55494e+06 ave 2.55494e+06 max 2.55494e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554940
Ave neighs/atom = 638.735
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 = 253.25071891866, Press = 0.338532281771706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6656.8689   -6656.8689   -6787.2511   -6787.2511    252.23312    252.23312    227741.54    227741.54    29.794722    29.794722 
   18000   -6656.1357   -6656.1357   -6786.2824   -6786.2824    251.77772    251.77772    227893.41    227893.41    -35.26703    -35.26703 
Loop time of 138.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.495 hours/ns, 7.216 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    | 136.99     | 136.99     | 136.99     |   0.0 | 98.85
Neigh   | 0.84532    | 0.84532    | 0.84532    |   0.0 |  0.61
Comm    | 0.18836    | 0.18836    | 0.18836    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49346    | 0.49346    | 0.49346    |   0.0 |  0.36
Other   |            | 0.06406    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55579e+06 ave 2.55579e+06 max 2.55579e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555790
Ave neighs/atom = 638.947
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 = 253.265173468787, Press = 0.356596408279439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6656.1357   -6656.1357   -6786.2824   -6786.2824    251.77772    251.77772    227893.41    227893.41    -35.26703    -35.26703 
   19000   -6657.6378   -6657.6378   -6788.0619   -6788.0619     252.3142     252.3142     227969.7     227969.7   -93.524878   -93.524878 
Loop time of 158.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.546 ns/day, 43.949 hours/ns, 6.320 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.48     | 156.48     | 156.48     |   0.0 | 98.90
Neigh   | 1.0768     | 1.0768     | 1.0768     |   0.0 |  0.68
Comm    | 0.25911    | 0.25911    | 0.25911    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35319    | 0.35319    | 0.35319    |   0.0 |  0.22
Other   |            | 0.04378    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55456e+06 ave 2.55456e+06 max 2.55456e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554564
Ave neighs/atom = 638.641
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 = 253.315612814912, Press = 0.413079058738148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6657.6378   -6657.6378   -6788.0619   -6788.0619     252.3142     252.3142     227969.7     227969.7   -93.524878   -93.524878 
   20000    -6652.491    -6652.491   -6785.7228   -6785.7228    257.74588    257.74588    228192.91    228192.91   -168.22001   -168.22001 
Loop time of 151.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.985 hours/ns, 6.616 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.72     | 149.72     | 149.72     |   0.0 | 99.05
Neigh   | 0.75817    | 0.75817    | 0.75817    |   0.0 |  0.50
Comm    | 0.22044    | 0.22044    | 0.22044    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34631    | 0.34631    | 0.34631    |   0.0 |  0.23
Other   |            | 0.1042     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55243e+06 ave 2.55243e+06 max 2.55243e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552426
Ave neighs/atom = 638.106
Neighbor list builds = 4
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 = 253.350656899917, Press = 0.798618003467766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -6652.491    -6652.491   -6785.7228   -6785.7228    257.74588    257.74588    228192.91    228192.91   -168.22001   -168.22001 
   21000   -6655.8202   -6655.8202    -6788.765    -6788.765    257.19069    257.19069    227591.71    227591.71    102.14812    102.14812 
Loop time of 149.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.505 hours/ns, 6.693 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    | 147.87     | 147.87     | 147.87     |   0.0 | 98.96
Neigh   | 0.97296    | 0.97296    | 0.97296    |   0.0 |  0.65
Comm    | 0.1684     | 0.1684     | 0.1684     |   0.0 |  0.11
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.34271    | 0.34271    | 0.34271    |   0.0 |  0.23
Other   |            | 0.06383    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.56133e+06 ave 2.56133e+06 max 2.56133e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2561326
Ave neighs/atom = 640.332
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 = 253.420025424816, Press = 1.21244974877898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6655.8202   -6655.8202    -6788.765    -6788.765    257.19069    257.19069    227591.71    227591.71    102.14812    102.14812 
   22000   -6655.5316   -6655.5316   -6787.0582   -6787.0582    254.44714    254.44714    227352.24    227352.24    233.60758    233.60758 
Loop time of 118.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.812 hours/ns, 8.466 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.86     | 116.86     | 116.86     |   0.0 | 98.93
Neigh   | 0.68643    | 0.68643    | 0.68643    |   0.0 |  0.58
Comm    | 0.20718    | 0.20718    | 0.20718    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32172    | 0.32172    | 0.32172    |   0.0 |  0.27
Other   |            | 0.044      |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5499e+06 ave 2.5499e+06 max 2.5499e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549904
Ave neighs/atom = 637.476
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 = 253.420424106299, Press = 0.229828758885031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6655.5316   -6655.5316   -6787.0582   -6787.0582    254.44714    254.44714    227352.24    227352.24    233.60758    233.60758 
   23000   -6661.0899   -6661.0899   -6790.0769   -6790.0769    249.53412    249.53412    227784.39    227784.39   -33.950157   -33.950157 
Loop time of 127.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.289 hours/ns, 7.872 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.94     | 125.94     | 125.94     |   0.0 | 99.14
Neigh   | 0.55027    | 0.55027    | 0.55027    |   0.0 |  0.43
Comm    | 0.22958    | 0.22958    | 0.22958    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25795    | 0.25795    | 0.25795    |   0.0 |  0.20
Other   |            | 0.06058    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55309e+06 ave 2.55309e+06 max 2.55309e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553094
Ave neighs/atom = 638.274
Neighbor list builds = 4
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 = 253.355295963203, Press = -4.87413971643868e-05
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6661.0899   -6661.0899   -6790.0769   -6790.0769    249.53412    249.53412    227784.39    227784.39   -33.950157   -33.950157 
   24000   -6658.0516   -6658.0516   -6787.3348   -6787.3348    250.10726    250.10726    228065.13    228065.13   -145.02954   -145.02954 
Loop time of 134.261 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.295 hours/ns, 7.448 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    | 132.66     | 132.66     | 132.66     |   0.0 | 98.81
Neigh   | 0.97602    | 0.97602    | 0.97602    |   0.0 |  0.73
Comm    | 0.19881    | 0.19881    | 0.19881    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39969    | 0.39969    | 0.39969    |   0.0 |  0.30
Other   |            | 0.02374    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55923e+06 ave 2.55923e+06 max 2.55923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2559228
Ave neighs/atom = 639.807
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 = 253.378884006007, Press = 0.4210942507208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6658.0516   -6658.0516   -6787.3348   -6787.3348    250.10726    250.10726    228065.13    228065.13   -145.02954   -145.02954 
   25000   -6653.9998   -6653.9998   -6785.8982   -6785.8982    255.16625    255.16625    227834.65    227834.65    1.9104273    1.9104273 
Loop time of 128.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.685 hours/ns, 7.784 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.15     | 127.15     | 127.15     |   0.0 | 98.98
Neigh   | 0.90245    | 0.90245    | 0.90245    |   0.0 |  0.70
Comm    | 0.14717    | 0.14717    | 0.14717    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24123    | 0.24123    | 0.24123    |   0.0 |  0.19
Other   |            | 0.02362    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5585e+06 ave 2.5585e+06 max 2.5585e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2558496
Ave neighs/atom = 639.624
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 = 253.35782718813, Press = 0.684472918120692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6653.9998   -6653.9998   -6785.8982   -6785.8982    255.16625    255.16625    227834.65    227834.65    1.9104273    1.9104273 
   26000    -6656.623    -6656.623    -6788.353    -6788.353    254.84061    254.84061    227598.41    227598.41    92.754305    92.754305 
Loop time of 119.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.209 hours/ns, 8.365 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.23     | 118.23     | 118.23     |   0.0 | 98.89
Neigh   | 0.76228    | 0.76228    | 0.76228    |   0.0 |  0.64
Comm    | 0.16743    | 0.16743    | 0.16743    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33267    | 0.33267    | 0.33267    |   0.0 |  0.28
Other   |            | 0.06369    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553852
Ave neighs/atom = 638.463
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 = 253.36121870929, Press = 0.435783548533711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -6656.623    -6656.623    -6788.353    -6788.353    254.84061    254.84061    227598.41    227598.41    92.754305    92.754305 
   27000   -6657.8941   -6657.8941   -6787.7597   -6787.7597    251.23381    251.23381     227502.3     227502.3    140.53202    140.53202 
Loop time of 119.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.182 hours/ns, 8.371 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.43     | 118.43     | 118.43     |   0.0 | 99.14
Neigh   | 0.59485    | 0.59485    | 0.59485    |   0.0 |  0.50
Comm    | 0.1672     | 0.1672     | 0.1672     |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2405     | 0.2405     | 0.2405     |   0.0 |  0.20
Other   |            | 0.02358    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55714e+06 ave 2.55714e+06 max 2.55714e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2557140
Ave neighs/atom = 639.285
Neighbor list builds = 4
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
227794.300253878

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0