# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.229680836200714*${_u_distance}
variable latticeconst_converted equal 4.229680836200714*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.22968083620071
Lattice spacing in x,y,z = 4.22968 4.22968 4.22968
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000429869 secs

variable mass_converted equal 20.1797*${_u_mass}
variable mass_converted equal 20.1797*1

# specify which KIM Model to use
pair_style    kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ne
mass          1 ${mass_converted}
mass          1 20.1797

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 75669.8359948081    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 75669.8359948081/(1*1*${_u_distance})
variable      V0_metal equal 75669.8359948081/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 75669.8359948081*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 75669.8359948081 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 = 12.9
  ghost atom cutoff = 12.9
  binsize = 6.45, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    48.368538    48.368538   -103.16402   -103.16402       293.15       293.15    75669.836    75669.836    2138.9582    2138.9582 
    1000    130.53395    130.53395    -20.59424    -20.59424    292.36773    292.36773    112011.03    112011.03    4380.1948    4380.1948 
Loop time of 78.0938 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.693 hours/ns, 12.805 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.472     | 75.472     | 75.472     |   0.0 | 96.64
Neigh   | 1.8691     | 1.8691     | 1.8691     |   0.0 |  2.39
Comm    | 0.16712    | 0.16712    | 0.16712    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.54396    | 0.54396    | 0.54396    |   0.0 |  0.70
Other   |            | 0.04167    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10563 ave 10563 max 10563 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:  1.28138e+06 ave 1.28138e+06 max 1.28138e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1281378
Ave neighs/atom = 320.344
Neighbor list builds = 19
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    130.53395    130.53395    -20.59424    -20.59424    292.36773    292.36773    112011.03    112011.03    4380.1948    4380.1948 
    2000    129.89953    129.89953   -21.465858   -21.465858     292.8266     292.8266    152249.25    152249.25    2168.3158    2168.3158 
Loop time of 54.9782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.572 ns/day, 15.272 hours/ns, 18.189 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    | 52.577     | 52.577     | 52.577     |   0.0 | 95.63
Neigh   | 1.7101     | 1.7101     | 1.7101     |   0.0 |  3.11
Comm    | 0.16667    | 0.16667    | 0.16667    |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.48435    | 0.48435    | 0.48435    |   0.0 |  0.88
Other   |            | 0.04037    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9180 ave 9180 max 9180 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:  953894 ave 953894 max 953894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953894
Ave neighs/atom = 238.474
Neighbor list builds = 20
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    129.89953    129.89953   -21.465858   -21.465858     292.8266     292.8266    152249.25    152249.25    2168.3158    2168.3158 
    3000    133.59443    133.59443   -18.791842   -18.791842    294.80158    294.80158    195595.93    195595.93    1367.7418    1367.7418 
Loop time of 41.1385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.100 ns/day, 11.427 hours/ns, 24.308 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    | 39.329     | 39.329     | 39.329     |   0.0 | 95.60
Neigh   | 1.2653     | 1.2653     | 1.2653     |   0.0 |  3.08
Comm    | 0.098712   | 0.098712   | 0.098712   |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.40593    | 0.40593    | 0.40593    |   0.0 |  0.99
Other   |            | 0.03943    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  738014 ave 738014 max 738014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 738014
Ave neighs/atom = 184.504
Neighbor list builds = 21
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    133.59443    133.59443   -18.791842   -18.791842    294.80158    294.80158    195595.93    195595.93    1367.7418    1367.7418 
    4000    136.87212    136.87212   -15.865338   -15.865338    295.48097    295.48097    244555.33    244555.33    955.27999    955.27999 
Loop time of 33.5655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.324 hours/ns, 29.793 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    | 31.793     | 31.793     | 31.793     |   0.0 | 94.72
Neigh   | 1.0204     | 1.0204     | 1.0204     |   0.0 |  3.04
Comm    | 0.11369    | 0.11369    | 0.11369    |   0.0 |  0.34
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.59955    | 0.59955    | 0.59955    |   0.0 |  1.79
Other   |            | 0.0391     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7381 ave 7381 max 7381 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:  591760 ave 591760 max 591760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 591760
Ave neighs/atom = 147.94
Neighbor list builds = 19
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    136.87212    136.87212   -15.865338   -15.865338    295.48097    295.48097    244555.33    244555.33    955.27999    955.27999 
    5000    140.00033    140.00033   -12.313141   -12.313141    294.66074    294.66074    301122.62    301122.62    738.02714    738.02714 
Loop time of 26.7732 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.227 ns/day, 7.437 hours/ns, 37.351 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    | 25.492     | 25.492     | 25.492     |   0.0 | 95.21
Neigh   | 0.80551    | 0.80551    | 0.80551    |   0.0 |  3.01
Comm    | 0.069798   | 0.069798   | 0.069798   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36727    | 0.36727    | 0.36727    |   0.0 |  1.37
Other   |            | 0.03873    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  479440 ave 479440 max 479440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479440
Ave neighs/atom = 119.86
Neighbor list builds = 20
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 = 295.026817278339, Press = 749.757555869159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    140.00033    140.00033   -12.313141   -12.313141    294.66074    294.66074    301122.62    301122.62    738.02714    738.02714 
    6000    142.61548    142.61548   -9.6637509   -9.6637509    294.59451    294.59451    366818.44    366818.44    582.03184    582.03184 
Loop time of 20.9791 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.118 ns/day, 5.828 hours/ns, 47.667 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.909     | 19.909     | 19.909     |   0.0 | 94.90
Neigh   | 0.59794    | 0.59794    | 0.59794    |   0.0 |  2.85
Comm    | 0.085852   | 0.085852   | 0.085852   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3286     | 0.3286     | 0.3286     |   0.0 |  1.57
Other   |            | 0.05791    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6239 ave 6239 max 6239 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:  392356 ave 392356 max 392356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 392356
Ave neighs/atom = 98.089
Neighbor list builds = 20
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 = 293.16653908106, Press = 647.173235977572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    142.61548    142.61548   -9.6637509   -9.6637509    294.59451    294.59451    366818.44    366818.44    582.03184    582.03184 
    7000    143.37519    143.37519   -8.7703063   -8.7703063    294.33577    294.33577    443273.96    443273.96    444.46841    444.46841 
Loop time of 17.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.874 ns/day, 4.924 hours/ns, 56.414 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.706     | 16.706     | 16.706     |   0.0 | 94.24
Neigh   | 0.54039    | 0.54039    | 0.54039    |   0.0 |  3.05
Comm    | 0.10204    | 0.10204    | 0.10204    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33978    | 0.33978    | 0.33978    |   0.0 |  1.92
Other   |            | 0.03815    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5589 ave 5589 max 5589 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:  325078 ave 325078 max 325078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325078
Ave neighs/atom = 81.2695
Neighbor list builds = 19
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 = 293.228936005857, Press = 574.607003688338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    143.37519    143.37519   -8.7703063   -8.7703063    294.33577    294.33577    443273.96    443273.96    444.46841    444.46841 
    8000    142.97217    142.97217   -7.6883473   -7.6883473    291.46299    291.46299    532308.11    532308.11    346.16597    346.16597 
Loop time of 14.5682 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.931 ns/day, 4.047 hours/ns, 68.642 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.747     | 13.747     | 13.747     |   0.0 | 94.37
Neigh   | 0.43713    | 0.43713    | 0.43713    |   0.0 |  3.00
Comm    | 0.068209   | 0.068209   | 0.068209   |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27788    | 0.27788    | 0.27788    |   0.0 |  1.91
Other   |            | 0.0375     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5229 ave 5229 max 5229 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:  272264 ave 272264 max 272264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272264
Ave neighs/atom = 68.066
Neighbor list builds = 20
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 = 293.175128928877, Press = 515.613526286725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    142.97217    142.97217   -7.6883473   -7.6883473    291.46299    291.46299    532308.11    532308.11    346.16597    346.16597 
    9000    139.96321    139.96321   -6.1641904   -6.1641904    282.69336    282.69336    637090.25    637090.25    277.37898    277.37898 
Loop time of 13.0608 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.615 ns/day, 3.628 hours/ns, 76.565 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.192     | 12.192     | 12.192     |   0.0 | 93.35
Neigh   | 0.41694    | 0.41694    | 0.41694    |   0.0 |  3.19
Comm    | 0.076213   | 0.076213   | 0.076213   |   0.0 |  0.58
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3385     | 0.3385     | 0.3385     |   0.0 |  2.59
Other   |            | 0.03717    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4767 ave 4767 max 4767 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:  226198 ave 226198 max 226198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226198
Ave neighs/atom = 56.5495
Neighbor list builds = 20
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 = 293.100716660321, Press = 467.693869721625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    139.96321    139.96321   -6.1641904   -6.1641904    282.69336    282.69336    637090.25    637090.25    277.37898    277.37898 
   10000    143.50854    143.50854    -5.326331    -5.326331    287.93114    287.93114    759350.92    759350.92    231.92629    231.92629 
Loop time of 10.1303 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.529 ns/day, 2.814 hours/ns, 98.713 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    | 9.1143     | 9.1143     | 9.1143     |   0.0 | 89.97
Neigh   | 0.48239    | 0.48239    | 0.48239    |   0.0 |  4.76
Comm    | 0.053849   | 0.053849   | 0.053849   |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44304    | 0.44304    | 0.44304    |   0.0 |  4.37
Other   |            | 0.03674    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4440 ave 4440 max 4440 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:  188444 ave 188444 max 188444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 188444
Ave neighs/atom = 47.111
Neighbor list builds = 20
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 = 293.036157904716, Press = 426.745423663046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    143.50854    143.50854    -5.326331    -5.326331    287.93114    287.93114    759350.92    759350.92    231.92629    231.92629 
   11000    147.15783    147.15783   -4.5797914   -4.5797914    293.54672    293.54672    903352.24    903352.24    193.88734    193.88734 
Loop time of 9.09803 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.497 ns/day, 2.527 hours/ns, 109.914 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1317     | 8.1317     | 8.1317     |   0.0 | 89.38
Neigh   | 0.41511    | 0.41511    | 0.41511    |   0.0 |  4.56
Comm    | 0.10144    | 0.10144    | 0.10144    |   0.0 |  1.12
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4132     | 0.4132     | 0.4132     |   0.0 |  4.54
Other   |            | 0.03652    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4039 ave 4039 max 4039 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:  158282 ave 158282 max 158282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 158282
Ave neighs/atom = 39.5705
Neighbor list builds = 21
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 = 293.023618630762, Press = 392.073407899087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    147.15783    147.15783   -4.5797914   -4.5797914    293.54672    293.54672    903352.24    903352.24    193.88734    193.88734 
   12000    148.07018    148.07018   -3.9923416   -3.9923416    294.17525    294.17525    1072203.4    1072203.4    159.95885    159.95885 
Loop time of 8.05925 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.721 ns/day, 2.239 hours/ns, 124.081 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.106      | 7.106      | 7.106      |   0.0 | 88.17
Neigh   | 0.44821    | 0.44821    | 0.44821    |   0.0 |  5.56
Comm    | 0.068956   | 0.068956   | 0.068956   |   0.0 |  0.86
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39973    | 0.39973    | 0.39973    |   0.0 |  4.96
Other   |            | 0.03629    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3784 ave 3784 max 3784 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:  133828 ave 133828 max 133828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133828
Ave neighs/atom = 33.457
Neighbor list builds = 21
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 = 293.047046595723, Press = 361.886213327271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    148.07018    148.07018   -3.9923416   -3.9923416    294.17525    294.17525    1072203.4    1072203.4    159.95885    159.95885 
   13000    148.46273    148.46273   -3.1427967   -3.1427967    293.29118    293.29118    1269891.9    1269891.9    135.00656    135.00656 
Loop time of 6.89111 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.538 ns/day, 1.914 hours/ns, 145.114 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    | 6.0822     | 6.0822     | 6.0822     |   0.0 | 88.26
Neigh   | 0.30187    | 0.30187    | 0.30187    |   0.0 |  4.38
Comm    | 0.068209   | 0.068209   | 0.068209   |   0.0 |  0.99
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38208    | 0.38208    | 0.38208    |   0.0 |  5.54
Other   |            | 0.05673    |            |       |  0.82

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3525 ave 3525 max 3525 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:  113600 ave 113600 max 113600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 113600
Ave neighs/atom = 28.4
Neighbor list builds = 21
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 = 293.048878776024, Press = 335.458040973014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    148.46273    148.46273   -3.1427967   -3.1427967    293.29118    293.29118    1269891.9    1269891.9    135.00656    135.00656 
   14000    149.64078    149.64078   -2.9077177   -2.9077177    295.11541    295.11541    1502137.3    1502137.3    111.61405    111.61405 
Loop time of 5.89014 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.669 ns/day, 1.636 hours/ns, 169.775 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    | 5.1143     | 5.1143     | 5.1143     |   0.0 | 86.83
Neigh   | 0.27848    | 0.27848    | 0.27848    |   0.0 |  4.73
Comm    | 0.025444   | 0.025444   | 0.025444   |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.43641    | 0.43641    | 0.43641    |   0.0 |  7.41
Other   |            | 0.03546    |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3279 ave 3279 max 3279 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:  96094 ave 96094 max 96094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96094
Ave neighs/atom = 24.0235
Neighbor list builds = 21
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 = 293.002469848322, Press = 312.19492381601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    149.64078    149.64078   -2.9077177   -2.9077177    295.11541    295.11541    1502137.3    1502137.3    111.61405    111.61405 
   15000    150.69036    150.69036   -2.4945907   -2.4945907    296.34668    296.34668    1773797.9    1773797.9    94.923081    94.923081 
Loop time of 5.49047 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.736 ns/day, 1.525 hours/ns, 182.134 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7458     | 4.7458     | 4.7458     |   0.0 | 86.44
Neigh   | 0.30834    | 0.30834    | 0.30834    |   0.0 |  5.62
Comm    | 0.064639   | 0.064639   | 0.064639   |   0.0 |  1.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29621    | 0.29621    | 0.29621    |   0.0 |  5.39
Other   |            | 0.07542    |            |       |  1.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3095 ave 3095 max 3095 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:  80546 ave 80546 max 80546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 80546
Ave neighs/atom = 20.1365
Neighbor list builds = 23
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 = 292.997869840404, Press = 291.525598065252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    150.69036    150.69036   -2.4945907   -2.4945907    296.34668    296.34668    1773797.9    1773797.9    94.923081    94.923081 
   16000    146.25231    146.25231   -1.7181372   -1.7181372    286.25886    286.25886    2094044.2    2094044.2    79.115489    79.115489 
Loop time of 4.78194 on 1 procs for 1000 steps with 4000 atoms

Performance: 18.068 ns/day, 1.328 hours/ns, 209.120 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.965      | 3.965      | 3.965      |   0.0 | 82.92
Neigh   | 0.31068    | 0.31068    | 0.31068    |   0.0 |  6.50
Comm    | 0.083889   | 0.083889   | 0.083889   |   0.0 |  1.75
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38723    | 0.38723    | 0.38723    |   0.0 |  8.10
Other   |            | 0.03515    |            |       |  0.74

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2914 ave 2914 max 2914 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:  68702 ave 68702 max 68702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 68702
Ave neighs/atom = 17.1755
Neighbor list builds = 23
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 = 293.097310340048, Press = 273.171771925586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    146.25231    146.25231   -1.7181372   -1.7181372    286.25886    286.25886    2094044.2    2094044.2    79.115489    79.115489 
   17000    149.99725    149.99725   -1.4131076   -1.4131076     292.9136     292.9136    2468234.1    2468234.1    68.406776    68.406776 
Loop time of 4.44508 on 1 procs for 1000 steps with 4000 atoms

Performance: 19.437 ns/day, 1.235 hours/ns, 224.968 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6494     | 3.6494     | 3.6494     |   0.0 | 82.10
Neigh   | 0.34948    | 0.34948    | 0.34948    |   0.0 |  7.86
Comm    | 0.023366   | 0.023366   | 0.023366   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34766    | 0.34766    | 0.34766    |   0.0 |  7.82
Other   |            | 0.07513    |            |       |  1.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2782 ave 2782 max 2782 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:  58318 ave 58318 max 58318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58318
Ave neighs/atom = 14.5795
Neighbor list builds = 23
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 = 293.053013416146, Press = 256.686176053838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    149.99725    149.99725   -1.4131076   -1.4131076     292.9136     292.9136    2468234.1    2468234.1    68.406776    68.406776 
   18000    150.87688    150.87688   -1.0481218   -1.0481218    293.90923    293.90923    2906737.6    2906737.6    58.066484    58.066484 
Loop time of 4.11566 on 1 procs for 1000 steps with 4000 atoms

Performance: 20.993 ns/day, 1.143 hours/ns, 242.974 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4747     | 3.4747     | 3.4747     |   0.0 | 84.43
Neigh   | 0.31034    | 0.31034    | 0.31034    |   0.0 |  7.54
Comm    | 0.061662   | 0.061662   | 0.061662   |   0.0 |  1.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25451    | 0.25451    | 0.25451    |   0.0 |  6.18
Other   |            | 0.01442    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2584 ave 2584 max 2584 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:  49548 ave 49548 max 49548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 49548
Ave neighs/atom = 12.387
Neighbor list builds = 24
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 = 293.044457718726, Press = 241.837397406463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    150.87688    150.87688   -1.0481218   -1.0481218    293.90923    293.90923    2906737.6    2906737.6    58.066484    58.066484 
   19000    152.59488    152.59488   -1.2265838   -1.2265838    297.57806    297.57806    3420879.6    3420879.6    49.153549    49.153549 
Loop time of 3.84246 on 1 procs for 1000 steps with 4000 atoms

Performance: 22.486 ns/day, 1.067 hours/ns, 260.250 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1178     | 3.1178     | 3.1178     |   0.0 | 81.14
Neigh   | 0.25562    | 0.25562    | 0.25562    |   0.0 |  6.65
Comm    | 0.040613   | 0.040613   | 0.040613   |   0.0 |  1.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41403    | 0.41403    | 0.41403    |   0.0 | 10.78
Other   |            | 0.01434    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2440 ave 2440 max 2440 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:  42182 ave 42182 max 42182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 42182
Ave neighs/atom = 10.5455
Neighbor list builds = 24
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 = 293.089046811096, Press = 228.419686459809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    152.59488    152.59488   -1.2265838   -1.2265838    297.57806    297.57806    3420879.6    3420879.6    49.153549    49.153549 
   20000     151.4933     151.4933   -1.0680632   -1.0680632    295.14029    295.14029      4023645      4023645    41.129086    41.129086 
Loop time of 3.18538 on 1 procs for 1000 steps with 4000 atoms

Performance: 27.124 ns/day, 0.885 hours/ns, 313.934 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    | 2.5664     | 2.5664     | 2.5664     |   0.0 | 80.57
Neigh   | 0.13957    | 0.13957    | 0.13957    |   0.0 |  4.38
Comm    | 0.039704   | 0.039704   | 0.039704   |   0.0 |  1.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42515    | 0.42515    | 0.42515    |   0.0 | 13.35
Other   |            | 0.01449    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2334 ave 2334 max 2334 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:  35842 ave 35842 max 35842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35842
Ave neighs/atom = 8.9605
Neighbor list builds = 24
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 = 293.077265342208, Press = 216.247056964447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000     151.4933     151.4933   -1.0680632   -1.0680632    295.14029    295.14029      4023645      4023645    41.129086    41.129086 
   21000    152.95053    152.95053  -0.75022608  -0.75022608    297.34454    297.34454    4726446.3    4726446.3    35.450744    35.450744 
Loop time of 2.73361 on 1 procs for 1000 steps with 4000 atoms

Performance: 31.607 ns/day, 0.759 hours/ns, 365.816 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1866     | 2.1866     | 2.1866     |   0.0 | 79.99
Neigh   | 0.11417    | 0.11417    | 0.11417    |   0.0 |  4.18
Comm    | 0.01834    | 0.01834    | 0.01834    |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40106    | 0.40106    | 0.40106    |   0.0 | 14.67
Other   |            | 0.01341    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2217 ave 2217 max 2217 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:  29918 ave 29918 max 29918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 29918
Ave neighs/atom = 7.4795
Neighbor list builds = 25
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 = 293.01985458115, Press = 205.152902042794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    152.95053    152.95053  -0.75022608  -0.75022608    297.34454    297.34454    4726446.3    4726446.3    35.450744    35.450744 
   22000    151.94478    151.94478  -0.65913459  -0.65913459    295.22262    295.22262    5549162.6    5549162.6    29.816678    29.816678 
Loop time of 2.6828 on 1 procs for 1000 steps with 4000 atoms

Performance: 32.205 ns/day, 0.745 hours/ns, 372.745 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    | 2.0287     | 2.0287     | 2.0287     |   0.0 | 75.62
Neigh   | 0.1877     | 0.1877     | 0.1877     |   0.0 |  7.00
Comm    | 0.038206   | 0.038206   | 0.038206   |   0.0 |  1.42
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.39427    | 0.39427    | 0.39427    |   0.0 | 14.70
Other   |            | 0.03389    |            |       |  1.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2113 ave 2113 max 2113 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:  25548 ave 25548 max 25548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 25548
Ave neighs/atom = 6.387
Neighbor list builds = 26
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 = 292.987151518944, Press = 195.024771415901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    151.94478    151.94478  -0.65913459  -0.65913459    295.22262    295.22262    5549162.6    5549162.6    29.816678    29.816678 
   23000    147.67488    147.67488  -0.71944938  -0.71944938    287.07888    287.07888    6512264.3    6512264.3      24.4849      24.4849 
Loop time of 2.39312 on 1 procs for 1000 steps with 4000 atoms

Performance: 36.104 ns/day, 0.665 hours/ns, 417.865 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.8639     | 1.8639     | 1.8639     |   0.0 | 77.88
Neigh   | 0.082723   | 0.082723   | 0.082723   |   0.0 |  3.46
Comm    | 0.01758    | 0.01758    | 0.01758    |   0.0 |  0.73
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.3952     | 0.3952     | 0.3952     |   0.0 | 16.51
Other   |            | 0.03371    |            |       |  1.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1961 ave 1961 max 1961 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:  22062 ave 22062 max 22062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22062
Ave neighs/atom = 5.5155
Neighbor list builds = 26
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 = 292.935743857491, Press = 185.751940152833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    147.67488    147.67488  -0.71944938  -0.71944938    287.07888    287.07888    6512264.3    6512264.3      24.4849      24.4849 
   24000    150.61715    150.61715  -0.63364039  -0.63364039    292.60491    292.60491    7636591.4    7636591.4    21.205816    21.205816 
Loop time of 2.38408 on 1 procs for 1000 steps with 4000 atoms

Performance: 36.240 ns/day, 0.662 hours/ns, 419.448 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    | 1.7782     | 1.7782     | 1.7782     |   0.0 | 74.59
Neigh   | 0.18946    | 0.18946    | 0.18946    |   0.0 |  7.95
Comm    | 0.016976   | 0.016976   | 0.016976   |   0.0 |  0.71
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32567    | 0.32567    | 0.32567    |   0.0 | 13.66
Other   |            | 0.07376    |            |       |  3.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1846 ave 1846 max 1846 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:  18898 ave 18898 max 18898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18898
Ave neighs/atom = 4.7245
Neighbor list builds = 27
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 = 292.921715366077, Press = 177.2371760552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    150.61715    150.61715  -0.63364039  -0.63364039    292.60491    292.60491    7636591.4    7636591.4    21.205816    21.205816 
   25000    150.85656    150.85656  -0.41515279  -0.41515279    292.64539    292.64539    8956339.9    8956339.9    18.234128    18.234128 
Loop time of 2.11281 on 1 procs for 1000 steps with 4000 atoms

Performance: 40.893 ns/day, 0.587 hours/ns, 473.303 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4703     | 1.4703     | 1.4703     |   0.0 | 69.59
Neigh   | 0.17814    | 0.17814    | 0.17814    |   0.0 |  8.43
Comm    | 0.015947   | 0.015947   | 0.015947   |   0.0 |  0.75
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41508    | 0.41508    | 0.41508    |   0.0 | 19.65
Other   |            | 0.03335    |            |       |  1.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1709 ave 1709 max 1709 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:  16022 ave 16022 max 16022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 16022
Ave neighs/atom = 4.0055
Neighbor list builds = 28
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 = 292.935601174595, Press = 169.402575637712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    150.85656    150.85656  -0.41515279  -0.41515279    292.64539    292.64539    8956339.9    8956339.9    18.234128    18.234128 
   26000     153.4727     153.4727  -0.32080779  -0.32080779    297.52398    297.52398     10501875     10501875    15.745135    15.745135 
Loop time of 1.96923 on 1 procs for 1000 steps with 4000 atoms

Performance: 43.875 ns/day, 0.547 hours/ns, 507.812 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4137     | 1.4137     | 1.4137     |   0.0 | 71.79
Neigh   | 0.11377    | 0.11377    | 0.11377    |   0.0 |  5.78
Comm    | 0.055517   | 0.055517   | 0.055517   |   0.0 |  2.82
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.31303    | 0.31303    | 0.31303    |   0.0 | 15.90
Other   |            | 0.07316    |            |       |  3.71

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1633 ave 1633 max 1633 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:  13586 ave 13586 max 13586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13586
Ave neighs/atom = 3.3965
Neighbor list builds = 28
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 = 292.973690129504, Press = 162.173523282546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000     153.4727     153.4727  -0.32080779  -0.32080779    297.52398    297.52398     10501875     10501875    15.745135    15.745135 
   27000    151.86879    151.86879  -0.43420373  -0.43420373    294.64046    294.64046     12300481     12300481      13.2322      13.2322 
Loop time of 1.77751 on 1 procs for 1000 steps with 4000 atoms

Performance: 48.607 ns/day, 0.494 hours/ns, 562.584 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.227      | 1.227      | 1.227      |   0.0 | 69.03
Neigh   | 0.090014   | 0.090014   | 0.090014   |   0.0 |  5.06
Comm    | 0.094645   | 0.094645   | 0.094645   |   0.0 |  5.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33283    | 0.33283    | 0.33283    |   0.0 | 18.72
Other   |            | 0.03303    |            |       |  1.86

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1517 ave 1517 max 1517 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:  11812 ave 11812 max 11812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 11812
Ave neighs/atom = 2.953
Neighbor list builds = 28
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 = 292.940972391486, Press = 155.481120021746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    151.86879    151.86879  -0.43420373  -0.43420373    294.64046    294.64046     12300481     12300481      13.2322      13.2322 
   28000    147.86679    147.86679   -0.1850695   -0.1850695    286.41636    286.41636     14402431     14402431    11.104193    11.104193 
Loop time of 1.55835 on 1 procs for 1000 steps with 4000 atoms

Performance: 55.443 ns/day, 0.433 hours/ns, 641.703 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0534     | 1.0534     | 1.0534     |   0.0 | 67.60
Neigh   | 0.090987   | 0.090987   | 0.090987   |   0.0 |  5.84
Comm    | 0.053553   | 0.053553   | 0.053553   |   0.0 |  3.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34826    | 0.34826    | 0.34826    |   0.0 | 22.35
Other   |            | 0.01209    |            |       |  0.78

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1418 ave 1418 max 1418 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:  10066 ave 10066 max 10066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10066
Ave neighs/atom = 2.5165
Neighbor list builds = 30
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 = 292.901502403268, Press = 149.277531118215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    147.86679    147.86679   -0.1850695   -0.1850695    286.41636    286.41636     14402431     14402431    11.104193    11.104193 
   29000    151.37797    151.37797  -0.26638971  -0.26638971    293.36629    293.36629     16862843     16862843    9.6432238    9.6432238 
Loop time of 1.64824 on 1 procs for 1000 steps with 4000 atoms

Performance: 52.419 ns/day, 0.458 hours/ns, 606.706 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    | 0.99682    | 0.99682    | 0.99682    |   0.0 | 60.48
Neigh   | 0.1502     | 0.1502     | 0.1502     |   0.0 |  9.11
Comm    | 0.093805   | 0.093805   | 0.093805   |   0.0 |  5.69
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35459    | 0.35459    | 0.35459    |   0.0 | 21.51
Other   |            | 0.0528     |            |       |  3.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1333 ave 1333 max 1333 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:  8678 ave 8678 max 8678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8678
Ave neighs/atom = 2.1695
Neighbor list builds = 31
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 = 292.901449430325, Press = 143.516744536756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    151.37797    151.37797  -0.26638971  -0.26638971    293.36629    293.36629     16862843     16862843    9.6432238    9.6432238 
   30000    151.54481    151.54481  -0.20612473  -0.20612473    293.57247    293.57247     19729643     19729643    8.2358486    8.2358486 
Loop time of 1.38008 on 1 procs for 1000 steps with 4000 atoms

Performance: 62.605 ns/day, 0.383 hours/ns, 724.596 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.89149    | 0.89149    | 0.89149    |   0.0 | 64.60
Neigh   | 0.11137    | 0.11137    | 0.11137    |   0.0 |  8.07
Comm    | 0.033145   | 0.033145   | 0.033145   |   0.0 |  2.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29171    | 0.29171    | 0.29171    |   0.0 | 21.14
Other   |            | 0.05233    |            |       |  3.79

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1269 ave 1269 max 1269 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:  7290 ave 7290 max 7290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7290
Ave neighs/atom = 1.8225
Neighbor list builds = 33
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 = 292.875181856461, Press = 138.152160358344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    151.54481    151.54481  -0.20612473  -0.20612473    293.57247    293.57247     19729643     19729643    8.2358486    8.2358486 
   31000    152.82821    152.82821  -0.12262581  -0.12262581    295.89377    295.89377     23085643     23085643    7.1299092    7.1299092 
Loop time of 1.49901 on 1 procs for 1000 steps with 4000 atoms

Performance: 57.638 ns/day, 0.416 hours/ns, 667.109 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.93187    | 0.93187    | 0.93187    |   0.0 | 62.17
Neigh   | 0.10991    | 0.10991    | 0.10991    |   0.0 |  7.33
Comm    | 0.012517   | 0.012517   | 0.012517   |   0.0 |  0.84
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41223    | 0.41223    | 0.41223    |   0.0 | 27.50
Other   |            | 0.03245    |            |       |  2.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1195 ave 1195 max 1195 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:  6168 ave 6168 max 6168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6168
Ave neighs/atom = 1.542
Neighbor list builds = 34
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 = 292.874771269075, Press = 133.150440307943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    152.82821    152.82821  -0.12262581  -0.12262581    295.89377    295.89377     23085643     23085643    7.1299092    7.1299092 
   32000    147.58899    147.58899  -0.13906417  -0.13906417    285.78994    285.78994     27008625     27008625    5.8651971    5.8651971 
Loop time of 1.28545 on 1 procs for 1000 steps with 4000 atoms

Performance: 67.214 ns/day, 0.357 hours/ns, 777.938 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.79831    | 0.79831    | 0.79831    |   0.0 | 62.10
Neigh   | 0.069635   | 0.069635   | 0.069635   |   0.0 |  5.42
Comm    | 0.01197    | 0.01197    | 0.01197    |   0.0 |  0.93
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39353    | 0.39353    | 0.39353    |   0.0 | 30.61
Other   |            | 0.01198    |            |       |  0.93

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1100 ave 1100 max 1100 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:  5370 ave 5370 max 5370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5370
Ave neighs/atom = 1.3425
Neighbor list builds = 35
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 = 292.89193206863, Press = 128.47704816375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    147.58899    147.58899  -0.13906417  -0.13906417    285.78994    285.78994     27008625     27008625    5.8651971    5.8651971 
   33000    146.14786    146.14786  -0.18453109  -0.18453109    283.08993    283.08993     31569684     31569684    4.9478384    4.9478384 
Loop time of 1.4056 on 1 procs for 1000 steps with 4000 atoms

Performance: 61.469 ns/day, 0.390 hours/ns, 711.442 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.77143    | 0.77143    | 0.77143    |   0.0 | 54.88
Neigh   | 0.15818    | 0.15818    | 0.15818    |   0.0 | 11.25
Comm    | 0.011315   | 0.011315   | 0.011315   |   0.0 |  0.80
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43246    | 0.43246    | 0.43246    |   0.0 | 30.77
Other   |            | 0.03218    |            |       |  2.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1028 ave 1028 max 1028 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:  4654 ave 4654 max 4654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4654
Ave neighs/atom = 1.1635
Neighbor list builds = 35
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 = 292.833603230862, Press = 124.101535841801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    146.14786    146.14786  -0.18453109  -0.18453109    283.08993    283.08993     31569684     31569684    4.9478384    4.9478384 
   34000    150.28649    150.28649  -0.11307384  -0.11307384    290.95816    290.95816     36893509     36893509    4.3645604    4.3645604 
Loop time of 1.2824 on 1 procs for 1000 steps with 4000 atoms

Performance: 67.374 ns/day, 0.356 hours/ns, 779.786 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.74585    | 0.74585    | 0.74585    |   0.0 | 58.16
Neigh   | 0.12811    | 0.12811    | 0.12811    |   0.0 |  9.99
Comm    | 0.010946   | 0.010946   | 0.010946   |   0.0 |  0.85
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34572    | 0.34572    | 0.34572    |   0.0 | 26.96
Other   |            | 0.05174    |            |       |  4.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    961 ave 961 max 961 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:  3984 ave 3984 max 3984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3984
Ave neighs/atom = 0.996
Neighbor list builds = 36
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 = 292.806668670972, Press = 119.999672304735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    150.28649    150.28649  -0.11307384  -0.11307384    290.95816    290.95816     36893509     36893509    4.3645604    4.3645604 
   35000     151.4996     151.4996 -0.098296209 -0.098296209    293.27641    293.27641     43115464     43115464      3.75988      3.75988 
Loop time of 1.20679 on 1 procs for 1000 steps with 4000 atoms

Performance: 71.595 ns/day, 0.335 hours/ns, 828.646 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.74893    | 0.74893    | 0.74893    |   0.0 | 62.06
Neigh   | 0.091202   | 0.091202   | 0.091202   |   0.0 |  7.56
Comm    | 0.010405   | 0.010405   | 0.010405   |   0.0 |  0.86
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32468    | 0.32468    | 0.32468    |   0.0 | 26.90
Other   |            | 0.03153    |            |       |  2.61

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    889 ave 889 max 889 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:  3422 ave 3422 max 3422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3422
Ave neighs/atom = 0.8555
Neighbor list builds = 38
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 = 292.800934867642, Press = 116.147822441763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000     151.4996     151.4996 -0.098296209 -0.098296209    293.27641    293.27641     43115464     43115464      3.75988      3.75988 
   36000    153.46985    153.46985   -0.1023604   -0.1023604    297.09586    297.09586     50387287     50387287    3.2517363    3.2517363 
Loop time of 1.21065 on 1 procs for 1000 steps with 4000 atoms

Performance: 71.367 ns/day, 0.336 hours/ns, 826.004 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.64524    | 0.64524    | 0.64524    |   0.0 | 53.30
Neigh   | 0.17239    | 0.17239    | 0.17239    |   0.0 | 14.24
Comm    | 0.010067   | 0.010067   | 0.010067   |   0.0 |  0.83
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35149    | 0.35149    | 0.35149    |   0.0 | 29.03
Other   |            | 0.03143    |            |       |  2.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    830 ave 830 max 830 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:  2948 ave 2948 max 2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2948
Ave neighs/atom = 0.737
Neighbor list builds = 39
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 = 292.814843489931, Press = 112.525055956044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    153.46985    153.46985   -0.1023604   -0.1023604    297.09586    297.09586     50387287     50387287    3.2517363    3.2517363 
   37000    146.68973    146.68973 -0.024688133 -0.024688133      283.829      283.829     58874619     58874619    2.6721288    2.6721288 
Loop time of 1.25091 on 1 procs for 1000 steps with 4000 atoms

Performance: 69.070 ns/day, 0.347 hours/ns, 799.416 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    | 0.56891    | 0.56891    | 0.56891    |   0.0 | 45.48
Neigh   | 0.15654    | 0.15654    | 0.15654    |   0.0 | 12.51
Comm    | 0.030192   | 0.030192   | 0.030192   |   0.0 |  2.41
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.48343    | 0.48343    | 0.48343    |   0.0 | 38.65
Other   |            | 0.01181    |            |       |  0.94

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    796 ave 796 max 796 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:  2534 ave 2534 max 2534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2534
Ave neighs/atom = 0.6335
Neighbor list builds = 41
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 = 292.827966943491, Press = 109.11230355874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    146.68973    146.68973 -0.024688133 -0.024688133      283.829      283.829     58874619     58874619    2.6721288    2.6721288 
   38000    147.37751    147.37751  0.012659091  0.012659091    285.08731    285.08731     68728713     68728713    2.2998521    2.2998521 
Loop time of 1.26678 on 1 procs for 1000 steps with 4000 atoms

Performance: 68.204 ns/day, 0.352 hours/ns, 789.402 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    | 0.75097    | 0.75097    | 0.75097    |   0.0 | 59.28
Neigh   | 0.17973    | 0.17973    | 0.17973    |   0.0 | 14.19
Comm    | 0.029928   | 0.029928   | 0.029928   |   0.0 |  2.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29454    | 0.29454    | 0.29454    |   0.0 | 23.25
Other   |            | 0.01157    |            |       |  0.91

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    759 ave 759 max 759 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:  2206 ave 2206 max 2206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2206
Ave neighs/atom = 0.5515
Neighbor list builds = 43
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 = 292.784320004584, Press = 105.892421230318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.42 | 14.42 | 14.42 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    147.37751    147.37751  0.012659091  0.012659091    285.08731    285.08731     68728713     68728713    2.2998521    2.2998521 
   39000    152.41133    152.41133 -0.058132576 -0.058132576    294.96251    294.96251     80244660     80244660    2.0297432    2.0297432 
Loop time of 1.16218 on 1 procs for 1000 steps with 4000 atoms

Performance: 74.343 ns/day, 0.323 hours/ns, 860.452 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.51961    | 0.51961    | 0.51961    |   0.0 | 44.71
Neigh   | 0.14072    | 0.14072    | 0.14072    |   0.0 | 12.11
Comm    | 0.0094919  | 0.0094919  | 0.0094919  |   0.0 |  0.82
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.44103    | 0.44103    | 0.44103    |   0.0 | 37.95
Other   |            | 0.0513     |            |       |  4.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    706 ave 706 max 706 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:  1840 ave 1840 max 1840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1840
Ave neighs/atom = 0.46
Neighbor list builds = 43
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 80244660.4263935 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation.

Total wall time: 0:06:40