# 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 4.205006867647171*${_u_distance}
variable latticeconst_converted equal 4.205006867647171*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.20500686764717
Lattice spacing in x,y,z = 4.20501 4.20501 4.20501
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.0501 42.0501 42.0501)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049901 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 Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084)
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 74353.2794273218    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74353.2794273218/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74353.2794273218/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74353.2794273218/(1*1*${_u_distance})
variable      V0_metal equal 74353.2794273218/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74353.2794273218*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74353.2794273218 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 = 10.15
  ghost atom cutoff = 10.15
  binsize = 5.075, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.15
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    39.246108    39.246108   -112.28645   -112.28645       293.15       293.15    74353.279    74353.279    2176.8315    2176.8315 
    1000    126.63462    126.63462   -24.780444   -24.780444     292.9227     292.9227    110320.55    110320.55    4457.9494    4457.9494 
Loop time of 61.6468 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.402 ns/day, 17.124 hours/ns, 16.221 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.78      | 59.78      | 59.78      |   0.0 | 96.97
Neigh   | 1.1926     | 1.1926     | 1.1926     |   0.0 |  1.93
Comm    | 0.077245   | 0.077245   | 0.077245   |   0.0 |  0.13
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.49687    | 0.49687    | 0.49687    |   0.0 |  0.81
Other   |            | 0.09988    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7619 ave 7619 max 7619 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:  639314 ave 639314 max 639314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 639314
Ave neighs/atom = 159.828
Neighbor list builds = 18
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) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    126.63462    126.63462   -24.780444   -24.780444     292.9227     292.9227    110320.55    110320.55    4457.9494    4457.9494 
    2000    128.16819    128.16819   -22.752591   -22.752591    291.96648    291.96648       150590       150590    2207.8322    2207.8322 
Loop time of 44.3917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.688     | 42.688     | 42.688     |   0.0 | 96.16
Neigh   | 0.97539    | 0.97539    | 0.97539    |   0.0 |  2.20
Comm    | 0.1917     | 0.1917     | 0.1917     |   0.0 |  0.43
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.45782    | 0.45782    | 0.45782    |   0.0 |  1.03
Other   |            | 0.07891    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6630 ave 6630 max 6630 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:  467276 ave 467276 max 467276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467276
Ave neighs/atom = 116.819
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) = 7.01 | 7.01 | 7.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    128.16819    128.16819   -22.752591   -22.752591    291.96648    291.96648       150590       150590    2207.8322    2207.8322 
    3000    132.66049    132.66049   -19.631355   -19.631355    294.61889    294.61889    193693.44    193693.44    1376.3993    1376.3993 
Loop time of 33.4133 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.586 ns/day, 9.281 hours/ns, 29.928 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.759     | 31.759     | 31.759     |   0.0 | 95.05
Neigh   | 0.83248    | 0.83248    | 0.83248    |   0.0 |  2.49
Comm    | 0.14618    | 0.14618    | 0.14618    |   0.0 |  0.44
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.55764    | 0.55764    | 0.55764    |   0.0 |  1.67
Other   |            | 0.1184     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6038 ave 6038 max 6038 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:  362362 ave 362362 max 362362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362362
Ave neighs/atom = 90.5905
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) = 7.013 | 7.013 | 7.013 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    132.66049    132.66049   -19.631355   -19.631355    294.61889    294.61889    193693.44    193693.44    1376.3993    1376.3993 
    4000    136.20492    136.20492   -15.999423   -15.999423    294.44962    294.44962    242548.21    242548.21    979.06552    979.06552 
Loop time of 27.0055 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.199 ns/day, 7.502 hours/ns, 37.030 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.714     | 25.714     | 25.714     |   0.0 | 95.22
Neigh   | 0.73551    | 0.73551    | 0.73551    |   0.0 |  2.72
Comm    | 0.12259    | 0.12259    | 0.12259    |   0.0 |  0.45
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.3356     | 0.3356     | 0.3356     |   0.0 |  1.24
Other   |            | 0.09813    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5392 ave 5392 max 5392 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:  287254 ave 287254 max 287254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287254
Ave neighs/atom = 71.8135
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) = 7.017 | 7.017 | 7.017 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    136.20492    136.20492   -15.999423   -15.999423    294.44962    294.44962    242548.21    242548.21    979.06552    979.06552 
    5000    140.15036    140.15036   -11.910898   -11.910898    294.17281    294.17281     298661.8     298661.8    758.16166    758.16166 
Loop time of 22.1148 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.907 ns/day, 6.143 hours/ns, 45.219 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.93      | 20.93      | 20.93      |   0.0 | 94.64
Neigh   | 0.61206    | 0.61206    | 0.61206    |   0.0 |  2.77
Comm    | 0.03858    | 0.03858    | 0.03858    |   0.0 |  0.17
Output  | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 |   0.0 |  0.00
Modify  | 0.47636    | 0.47636    | 0.47636    |   0.0 |  2.15
Other   |            | 0.05754    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4863 ave 4863 max 4863 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:  232542 ave 232542 max 232542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 232542
Ave neighs/atom = 58.1355
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 = 294.466880475903, Press = 761.230862876219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    140.15036    140.15036   -11.910898   -11.910898    294.17281    294.17281     298661.8     298661.8    758.16166    758.16166 
    6000    139.92461    139.92461   -10.695813   -10.695813    291.38542    291.38542    363423.97    363423.97    570.75791    570.75791 
Loop time of 18.269 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.729 ns/day, 5.075 hours/ns, 54.738 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.028     | 17.028     | 17.028     |   0.0 | 93.21
Neigh   | 0.56753    | 0.56753    | 0.56753    |   0.0 |  3.11
Comm    | 0.11621    | 0.11621    | 0.11621    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51955    | 0.51955    | 0.51955    |   0.0 |  2.84
Other   |            | 0.03734    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4525 ave 4525 max 4525 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:  191774 ave 191774 max 191774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191774
Ave neighs/atom = 47.9435
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 = 293.331853383355, Press = 649.896304965003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    139.92461    139.92461   -10.695813   -10.695813    291.38542    291.38542    363423.97    363423.97    570.75791    570.75791 
    7000    140.93814    140.93814   -9.4354178   -9.4354178    290.90784    290.90784    439274.48    439274.48    433.91787    433.91787 
Loop time of 15.4422 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.595 ns/day, 4.290 hours/ns, 64.757 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.204     | 14.204     | 14.204     |   0.0 | 91.98
Neigh   | 0.48588    | 0.48588    | 0.48588    |   0.0 |  3.15
Comm    | 0.15395    | 0.15395    | 0.15395    |   0.0 |  1.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.54074    | 0.54074    | 0.54074    |   0.0 |  3.50
Other   |            | 0.05726    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4156 ave 4156 max 4156 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:  157868 ave 157868 max 157868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 157868
Ave neighs/atom = 39.467
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 = 293.116179432106, Press = 579.593990217191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    140.93814    140.93814   -9.4354178   -9.4354178    290.90784    290.90784    439274.48    439274.48    433.91787    433.91787 
    8000    145.23861    145.23861   -7.8180185   -7.8180185    296.09844    296.09844    528416.31    528416.31     355.2815     355.2815 
Loop time of 13.1417 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.575 ns/day, 3.650 hours/ns, 76.094 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.107     | 12.107     | 12.107     |   0.0 | 92.13
Neigh   | 0.38691    | 0.38691    | 0.38691    |   0.0 |  2.94
Comm    | 0.090993   | 0.090993   | 0.090993   |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51957    | 0.51957    | 0.51957    |   0.0 |  3.95
Other   |            | 0.03672    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3804 ave 3804 max 3804 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:  131456 ave 131456 max 131456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131456
Ave neighs/atom = 32.864
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 = 293.150007779738, Press = 522.459864923922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    145.23861    145.23861   -7.8180185   -7.8180185    296.09844    296.09844    528416.31    528416.31     355.2815     355.2815 
    9000    145.32936    145.32936    -6.637606    -6.637606    293.99041    293.99041    632695.67    632695.67    283.94495    283.94495 
Loop time of 11.0957 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.787 ns/day, 3.082 hours/ns, 90.125 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.104     | 10.104     | 10.104     |   0.0 | 91.06
Neigh   | 0.30828    | 0.30828    | 0.30828    |   0.0 |  2.78
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  1.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51856    | 0.51856    | 0.51856    |   0.0 |  4.67
Other   |            | 0.03643    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3538 ave 3538 max 3538 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:  109614 ave 109614 max 109614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 109614
Ave neighs/atom = 27.4035
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 = 293.198671988163, Press = 474.106940196928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    145.32936    145.32936    -6.637606    -6.637606    293.99041    293.99041    632695.67    632695.67    283.94495    283.94495 
   10000    146.44144    146.44144   -5.0483879   -5.0483879    293.06735    293.06735    754110.01    754110.01    239.99544    239.99544 
Loop time of 9.68269 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.923 ns/day, 2.690 hours/ns, 103.277 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.756      | 8.756      | 8.756      |   0.0 | 90.43
Neigh   | 0.408      | 0.408      | 0.408      |   0.0 |  4.21
Comm    | 0.047395   | 0.047395   | 0.047395   |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39504    | 0.39504    | 0.39504    |   0.0 |  4.08
Other   |            | 0.0762     |            |       |  0.79

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3322 ave 3322 max 3322 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:  92238 ave 92238 max 92238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 92238
Ave neighs/atom = 23.0595
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 = 293.17741881033, Press = 432.571471110049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    146.44144    146.44144   -5.0483879   -5.0483879    293.06735    293.06735    754110.01    754110.01    239.99544    239.99544 
   11000    146.08031    146.08031   -3.9763753   -3.9763753    290.29483    290.29483    897020.77    897020.77    198.86261    198.86261 
Loop time of 8.33141 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.370 ns/day, 2.314 hours/ns, 120.028 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4156     | 7.4156     | 7.4156     |   0.0 | 89.01
Neigh   | 0.29679    | 0.29679    | 0.29679    |   0.0 |  3.56
Comm    | 0.065729   | 0.065729   | 0.065729   |   0.0 |  0.79
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.46725    | 0.46725    | 0.46725    |   0.0 |  5.61
Other   |            | 0.08597    |            |       |  1.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3135 ave 3135 max 3135 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:  78458 ave 78458 max 78458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 78458
Ave neighs/atom = 19.6145
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 = 292.972115699741, Press = 397.174650467238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    146.08031    146.08031   -3.9763753   -3.9763753    290.29483    290.29483    897020.77    897020.77    198.86261    198.86261 
   12000    146.56629    146.56629   -4.2046705   -4.2046705    291.67665    291.67665    1063662.3    1063662.3    159.10628    159.10628 
Loop time of 7.19888 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.002 ns/day, 2.000 hours/ns, 138.911 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4287     | 6.4287     | 6.4287     |   0.0 | 89.30
Neigh   | 0.22218    | 0.22218    | 0.22218    |   0.0 |  3.09
Comm    | 0.034555   | 0.034555   | 0.034555   |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4376     | 0.4376     | 0.4376     |   0.0 |  6.08
Other   |            | 0.07578    |            |       |  1.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2919 ave 2919 max 2919 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:  65592 ave 65592 max 65592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65592
Ave neighs/atom = 16.398
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 = 292.756418403003, Press = 366.304514494485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    146.56629    146.56629   -4.2046705   -4.2046705    291.67665    291.67665    1063662.3    1063662.3    159.10628    159.10628 
   13000    147.30422    147.30422   -3.2081032   -3.2081032    291.17629    291.17629    1259344.1    1259344.1    135.02188    135.02188 
Loop time of 6.68806 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.919 ns/day, 1.858 hours/ns, 149.520 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6649     | 5.6649     | 5.6649     |   0.0 | 84.70
Neigh   | 0.36671    | 0.36671    | 0.36671    |   0.0 |  5.48
Comm    | 0.063695   | 0.063695   | 0.063695   |   0.0 |  0.95
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.55758    | 0.55758    | 0.55758    |   0.0 |  8.34
Other   |            | 0.03519    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2764 ave 2764 max 2764 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:  55472 ave 55472 max 55472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 55472
Ave neighs/atom = 13.868
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 = 292.577074805349, Press = 339.47176797542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    147.30422    147.30422   -3.2081032   -3.2081032    291.17629    291.17629    1259344.1    1259344.1    135.02188    135.02188 
   14000    147.63484    147.63484   -2.7725658   -2.7725658    290.97333    290.97333    1488991.7    1488991.7    112.65314    112.65314 
Loop time of 5.60806 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.406 ns/day, 1.558 hours/ns, 178.315 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6728     | 4.6728     | 4.6728     |   0.0 | 83.32
Neigh   | 0.30176    | 0.30176    | 0.30176    |   0.0 |  5.38
Comm    | 0.062538   | 0.062538   | 0.062538   |   0.0 |  1.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53603    | 0.53603    | 0.53603    |   0.0 |  9.56
Other   |            | 0.03486    |            |       |  0.62

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2574 ave 2574 max 2574 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:  46612 ave 46612 max 46612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46612
Ave neighs/atom = 11.653
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 = 292.482718388542, Press = 315.864862784575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    147.63484    147.63484   -2.7725658   -2.7725658    290.97333    290.97333    1488991.7    1488991.7    112.65314    112.65314 
   15000    148.72353    148.72353   -2.2446025   -2.2446025    292.05809    292.05809    1756908.1    1756908.1    95.586006    95.586006 
Loop time of 5.17118 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.708 ns/day, 1.436 hours/ns, 193.379 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4299     | 4.4299     | 4.4299     |   0.0 | 85.67
Neigh   | 0.23173    | 0.23173    | 0.23173    |   0.0 |  4.48
Comm    | 0.060915   | 0.060915   | 0.060915   |   0.0 |  1.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41347    | 0.41347    | 0.41347    |   0.0 |  8.00
Other   |            | 0.03511    |            |       |  0.68

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2407 ave 2407 max 2407 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:  39776 ave 39776 max 39776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 39776
Ave neighs/atom = 9.944
Neighbor list builds = 22
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 = 292.40180284016, Press = 294.889998703061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.087 | 7.087 | 7.087 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    148.72353    148.72353   -2.2446025   -2.2446025    292.05809    292.05809    1756908.1    1756908.1    95.586006    95.586006 
   16000    149.66244    149.66244    -1.840726    -1.840726    293.09316    293.09316    2072634.7    2072634.7    80.969594    80.969594 
Loop time of 4.43049 on 1 procs for 1000 steps with 4000 atoms

Performance: 19.501 ns/day, 1.231 hours/ns, 225.709 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7154     | 3.7154     | 3.7154     |   0.0 | 83.86
Neigh   | 0.21505    | 0.21505    | 0.21505    |   0.0 |  4.85
Comm    | 0.039833   | 0.039833   | 0.039833   |   0.0 |  0.90
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.42568    | 0.42568    | 0.42568    |   0.0 |  9.61
Other   |            | 0.03452    |            |       |  0.78

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2261 ave 2261 max 2261 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:  33514 ave 33514 max 33514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 33514
Ave neighs/atom = 8.3785
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 = 292.350544439662, Press = 276.277173144125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    149.66244    149.66244    -1.840726    -1.840726    293.09316    293.09316    2072634.7    2072634.7    80.969594    80.969594 
   17000    147.17341    147.17341   -1.7777069   -1.7777069    288.15604    288.15604    2443300.7    2443300.7    65.860029    65.860029 
Loop time of 3.86139 on 1 procs for 1000 steps with 4000 atoms

Performance: 22.375 ns/day, 1.073 hours/ns, 258.974 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9907     | 2.9907     | 2.9907     |   0.0 | 77.45
Neigh   | 0.16948    | 0.16948    | 0.16948    |   0.0 |  4.39
Comm    | 0.019051   | 0.019051   | 0.019051   |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.64794    | 0.64794    | 0.64794    |   0.0 | 16.78
Other   |            | 0.03422    |            |       |  0.89

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2074 ave 2074 max 2074 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:  28098 ave 28098 max 28098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 28098
Ave neighs/atom = 7.0245
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 = 292.415148396049, Press = 259.602868543834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    147.17341    147.17341   -1.7777069   -1.7777069    288.15604    288.15604    2443300.7    2443300.7    65.860029    65.860029 
   18000    148.45528    148.45528   -1.5203968   -1.5203968    290.13812    290.13812    2873911.5    2873911.5     56.67112     56.67112 
Loop time of 3.49231 on 1 procs for 1000 steps with 4000 atoms

Performance: 24.740 ns/day, 0.970 hours/ns, 286.343 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.8281     | 2.8281     | 2.8281     |   0.0 | 80.98
Neigh   | 0.16615    | 0.16615    | 0.16615    |   0.0 |  4.76
Comm    | 0.050564   | 0.050564   | 0.050564   |   0.0 |  1.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43334    | 0.43334    | 0.43334    |   0.0 | 12.41
Other   |            | 0.01408    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1943 ave 1943 max 1943 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:  23790 ave 23790 max 23790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 23790
Ave neighs/atom = 5.9475
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 = 292.404901720147, Press = 244.541589412737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    148.45528    148.45528   -1.5203968   -1.5203968    290.13812    290.13812    2873911.5    2873911.5     56.67112     56.67112 
   19000    150.13934    150.13934    -1.010007    -1.010007    292.40867    292.40867    3382493.3    3382493.3    49.619851    49.619851 
Loop time of 3.24853 on 1 procs for 1000 steps with 4000 atoms

Performance: 26.597 ns/day, 0.902 hours/ns, 307.832 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5026     | 2.5026     | 2.5026     |   0.0 | 77.04
Neigh   | 0.14572    | 0.14572    | 0.14572    |   0.0 |  4.49
Comm    | 0.039971   | 0.039971   | 0.039971   |   0.0 |  1.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5062     | 0.5062     | 0.5062     |   0.0 | 15.58
Other   |            | 0.05403    |            |       |  1.66

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1807 ave 1807 max 1807 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:  20514 ave 20514 max 20514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20514
Ave neighs/atom = 5.1285
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 = 292.456519730538, Press = 230.989838054882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    150.13934    150.13934    -1.010007    -1.010007    292.40867    292.40867    3382493.3    3382493.3    49.619851    49.619851 
   20000    150.64171    150.64171  -0.85264021  -0.85264021    293.07609    293.07609    3976219.1    3976219.1    41.609668    41.609668 
Loop time of 3.21064 on 1 procs for 1000 steps with 4000 atoms

Performance: 26.911 ns/day, 0.892 hours/ns, 311.464 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.4728     | 2.4728     | 2.4728     |   0.0 | 77.02
Neigh   | 0.11344    | 0.11344    | 0.11344    |   0.0 |  3.53
Comm    | 0.056121   | 0.056121   | 0.056121   |   0.0 |  1.75
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53529    | 0.53529    | 0.53529    |   0.0 | 16.67
Other   |            | 0.03294    |            |       |  1.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1676 ave 1676 max 1676 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:  17488 ave 17488 max 17488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 17488
Ave neighs/atom = 4.372
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 = 292.475180863317, Press = 218.673120974318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    150.64171    150.64171  -0.85264021  -0.85264021    293.07609    293.07609    3976219.1    3976219.1    41.609668    41.609668 
   21000    152.27861    152.27861  -0.89545309  -0.89545309    296.32561    296.32561    4669882.1    4669882.1    35.582968    35.582968 
Loop time of 2.87676 on 1 procs for 1000 steps with 4000 atoms

Performance: 30.034 ns/day, 0.799 hours/ns, 347.613 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1044     | 2.1044     | 2.1044     |   0.0 | 73.15
Neigh   | 0.19181    | 0.19181    | 0.19181    |   0.0 |  6.67
Comm    | 0.076452   | 0.076452   | 0.076452   |   0.0 |  2.66
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47085    | 0.47085    | 0.47085    |   0.0 | 16.37
Other   |            | 0.03322    |            |       |  1.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1617 ave 1617 max 1617 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:  14914 ave 14914 max 14914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14914
Ave neighs/atom = 3.7285
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 = 292.467153795541, Press = 207.455713425433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.204 | 7.204 | 7.204 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    152.27861    152.27861  -0.89545309  -0.89545309    296.32561    296.32561    4669882.1    4669882.1    35.582968    35.582968 
   22000    152.57779    152.57779  -0.74951246  -0.74951246    296.62206    296.62206    5485392.9    5485392.9     30.30337     30.30337 
Loop time of 2.83722 on 1 procs for 1000 steps with 4000 atoms

Performance: 30.452 ns/day, 0.788 hours/ns, 352.458 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1497     | 2.1497     | 2.1497     |   0.0 | 75.77
Neigh   | 0.11023    | 0.11023    | 0.11023    |   0.0 |  3.89
Comm    | 0.075324   | 0.075324   | 0.075324   |   0.0 |  2.65
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.45811    | 0.45811    | 0.45811    |   0.0 | 16.15
Other   |            | 0.04385    |            |       |  1.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1543 ave 1543 max 1543 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:  12940 ave 12940 max 12940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12940
Ave neighs/atom = 3.235
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 = 292.512842377704, Press = 197.228106828996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.238 | 7.238 | 7.238 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    152.57779    152.57779  -0.74951246  -0.74951246    296.62206    296.62206    5485392.9    5485392.9     30.30337     30.30337 
   23000     147.9504     147.9504  -0.78847608  -0.78847608    287.74544    287.74544    6436417.4    6436417.4    24.774591    24.774591 
Loop time of 2.38971 on 1 procs for 1000 steps with 4000 atoms

Performance: 36.155 ns/day, 0.664 hours/ns, 418.461 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.7906     | 1.7906     | 1.7906     |   0.0 | 74.93
Neigh   | 0.078681   | 0.078681   | 0.078681   |   0.0 |  3.29
Comm    | 0.01439    | 0.01439    | 0.01439    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44269    | 0.44269    | 0.44269    |   0.0 | 18.52
Other   |            | 0.06333    |            |       |  2.65

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1484 ave 1484 max 1484 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:  10994 ave 10994 max 10994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10994
Ave neighs/atom = 2.7485
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 = 292.53121911049, Press = 187.851491991221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.277 | 7.277 | 7.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     147.9504     147.9504  -0.78847608  -0.78847608    287.74544    287.74544    6436417.4    6436417.4    24.774591    24.774591 
   24000    150.84278    150.84278  -0.58569576  -0.58569576    292.94866    292.94866    7544786.7    7544786.7    21.609569    21.609569 
Loop time of 2.37541 on 1 procs for 1000 steps with 4000 atoms

Performance: 36.373 ns/day, 0.660 hours/ns, 420.980 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.7172     | 1.7172     | 1.7172     |   0.0 | 72.29
Neigh   | 0.089072   | 0.089072   | 0.089072   |   0.0 |  3.75
Comm    | 0.060615   | 0.060615   | 0.060615   |   0.0 |  2.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45512    | 0.45512    | 0.45512    |   0.0 | 19.16
Other   |            | 0.05338    |            |       |  2.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1390 ave 1390 max 1390 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:  9416 ave 9416 max 9416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9416
Ave neighs/atom = 2.354
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 = 292.476484029296, Press = 179.239995926477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    150.84278    150.84278  -0.58569576  -0.58569576    292.94866    292.94866    7544786.7    7544786.7    21.609569    21.609569 
   25000    150.89425    150.89425  -0.44635643  -0.44635643    292.77867    292.77867    8847764.1    8847764.1    18.439327    18.439327 
Loop time of 2.29867 on 1 procs for 1000 steps with 4000 atoms

Performance: 37.587 ns/day, 0.639 hours/ns, 435.034 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4995     | 1.4995     | 1.4995     |   0.0 | 65.23
Neigh   | 0.1362     | 0.1362     | 0.1362     |   0.0 |  5.93
Comm    | 0.034071   | 0.034071   | 0.034071   |   0.0 |  1.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5655     | 0.5655     | 0.5655     |   0.0 | 24.60
Other   |            | 0.06337    |            |       |  2.76

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1300 ave 1300 max 1300 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:  7786 ave 7786 max 7786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7786
Ave neighs/atom = 1.9465
Neighbor list builds = 29
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 = 292.506461716498, Press = 171.318606865278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.366 | 7.366 | 7.366 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    150.89425    150.89425  -0.44635643  -0.44635643    292.77867    292.77867    8847764.1    8847764.1    18.439327    18.439327 
   26000    153.16849    153.16849  -0.44212734  -0.44212734    297.17016    297.17016     10373316     10373316    15.834508    15.834508 
Loop time of 2.1378 on 1 procs for 1000 steps with 4000 atoms

Performance: 40.415 ns/day, 0.594 hours/ns, 467.771 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3474     | 1.3474     | 1.3474     |   0.0 | 63.03
Neigh   | 0.085731   | 0.085731   | 0.085731   |   0.0 |  4.01
Comm    | 0.10337    | 0.10337    | 0.10337    |   0.0 |  4.84
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58838    | 0.58838    | 0.58838    |   0.0 | 27.52
Other   |            | 0.01287    |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1221 ave 1221 max 1221 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:  6658 ave 6658 max 6658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6658
Ave neighs/atom = 1.6645
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 = 292.55855866846, Press = 164.008746912556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.416 | 7.416 | 7.416 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    153.16849    153.16849  -0.44212734  -0.44212734    297.17016    297.17016     10373316     10373316    15.834508    15.834508 
   27000    150.37922    150.37922  -0.34904047  -0.34904047    291.59404    291.59404     12146723     12146723    13.321259    13.321259 
Loop time of 2.03279 on 1 procs for 1000 steps with 4000 atoms

Performance: 42.503 ns/day, 0.565 hours/ns, 491.934 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4258     | 1.4258     | 1.4258     |   0.0 | 70.14
Neigh   | 0.14818    | 0.14818    | 0.14818    |   0.0 |  7.29
Comm    | 0.012497   | 0.012497   | 0.012497   |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37351    | 0.37351    | 0.37351    |   0.0 | 18.37
Other   |            | 0.07282    |            |       |  3.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1151 ave 1151 max 1151 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:  5612 ave 5612 max 5612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5612
Ave neighs/atom = 1.403
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 = 292.511981666535, Press = 157.240811593365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.5 | 7.5 | 7.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    150.37922    150.37922  -0.34904047  -0.34904047    291.59404    291.59404     12146723     12146723    13.321259    13.321259 
   28000    147.43275    147.43275  -0.29113161  -0.29113161    285.78187    285.78187     14222983     14222983    11.152325    11.152325 
Loop time of 1.83506 on 1 procs for 1000 steps with 4000 atoms

Performance: 47.083 ns/day, 0.510 hours/ns, 544.942 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.108      | 1.108      | 1.108      |   0.0 | 60.38
Neigh   | 0.22198    | 0.22198    | 0.22198    |   0.0 | 12.10
Comm    | 0.048274   | 0.048274   | 0.048274   |   0.0 |  2.63
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42444    | 0.42444    | 0.42444    |   0.0 | 23.13
Other   |            | 0.0323     |            |       |  1.76

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1054 ave 1054 max 1054 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:  4964 ave 4964 max 4964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4964
Ave neighs/atom = 1.241
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 = 292.482168807385, Press = 150.968747834345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.562 | 7.562 | 7.562 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    147.43275    147.43275  -0.29113161  -0.29113161    285.78187    285.78187     14222983     14222983    11.152325    11.152325 
   29000     151.1989     151.1989  -0.34745035  -0.34745035    293.17669    293.17669     16639985     16639985    9.7118499    9.7118499 
Loop time of 1.69889 on 1 procs for 1000 steps with 4000 atoms

Performance: 50.857 ns/day, 0.472 hours/ns, 588.621 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.9821     | 0.9821     | 0.9821     |   0.0 | 57.81
Neigh   | 0.18263    | 0.18263    | 0.18263    |   0.0 | 10.75
Comm    | 0.030948   | 0.030948   | 0.030948   |   0.0 |  1.82
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45095    | 0.45095    | 0.45095    |   0.0 | 26.54
Other   |            | 0.05223    |            |       |  3.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    968 ave 968 max 968 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:  4084 ave 4084 max 4084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4084
Ave neighs/atom = 1.021
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 = 292.444894816817, Press = 145.141208414059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.664 | 7.664 | 7.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000     151.1989     151.1989  -0.34745035  -0.34745035    293.17669    293.17669     16639985     16639985    9.7118499    9.7118499 
   30000    151.08991    151.08991 -0.096035734 -0.096035734    292.47947    292.47947     19475560     19475560    8.3725904    8.3725904 
Loop time of 1.61268 on 1 procs for 1000 steps with 4000 atoms

Performance: 53.576 ns/day, 0.448 hours/ns, 620.087 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.93943    | 0.93943    | 0.93943    |   0.0 | 58.25
Neigh   | 0.18459    | 0.18459    | 0.18459    |   0.0 | 11.45
Comm    | 0.050915   | 0.050915   | 0.050915   |   0.0 |  3.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38487    | 0.38487    | 0.38487    |   0.0 | 23.87
Other   |            | 0.05285    |            |       |  3.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    919 ave 919 max 919 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:  3688 ave 3688 max 3688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3688
Ave neighs/atom = 0.922
Neighbor list builds = 32
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 = 292.471682203306, Press = 139.718395983916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.778 | 7.778 | 7.778 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    151.08991    151.08991 -0.096035734 -0.096035734    292.47947    292.47947     19475560     19475560    8.3725904    8.3725904 
   31000     154.1234     154.1234  -0.18346392  -0.18346392    298.51709    298.51709     22788133     22788133    7.2425582    7.2425582 
Loop time of 1.63931 on 1 procs for 1000 steps with 4000 atoms

Performance: 52.705 ns/day, 0.455 hours/ns, 610.012 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1431     | 1.1431     | 1.1431     |   0.0 | 69.73
Neigh   | 0.063141   | 0.063141   | 0.063141   |   0.0 |  3.85
Comm    | 0.03007    | 0.03007    | 0.03007    |   0.0 |  1.83
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39075    | 0.39075    | 0.39075    |   0.0 | 23.84
Other   |            | 0.01225    |            |       |  0.75

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    888 ave 888 max 888 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:  3080 ave 3080 max 3080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3080
Ave neighs/atom = 0.77
Neighbor list builds = 32
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 = 292.506603277091, Press = 134.660974169443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000     154.1234     154.1234  -0.18346392  -0.18346392    298.51709    298.51709     22788133     22788133    7.2425582    7.2425582 
   32000    151.38436    151.38436  -0.23225183  -0.23225183    293.31262    293.31262     26654808     26654808    6.0818551    6.0818551 
Loop time of 1.43386 on 1 procs for 1000 steps with 4000 atoms

Performance: 60.257 ns/day, 0.398 hours/ns, 697.418 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.89387    | 0.89387    | 0.89387    |   0.0 | 62.34
Neigh   | 0.10569    | 0.10569    | 0.10569    |   0.0 |  7.37
Comm    | 0.010049   | 0.010049   | 0.010049   |   0.0 |  0.70
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.3721     | 0.3721     | 0.3721     |   0.0 | 25.95
Other   |            | 0.05212    |            |       |  3.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    849 ave 849 max 849 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:  2624 ave 2624 max 2624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2624
Ave neighs/atom = 0.656
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 = 292.508816724799, Press = 129.934882099927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.994 | 7.994 | 7.994 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    151.38436    151.38436  -0.23225183  -0.23225183    293.31262    293.31262     26654808     26654808    6.0818551    6.0818551 
   33000    149.77504    149.77504  -0.16029553  -0.16029553    290.06008    290.06008     31161927     31161927    5.1540717    5.1540717 
Loop time of 1.23931 on 1 procs for 1000 steps with 4000 atoms

Performance: 69.716 ns/day, 0.344 hours/ns, 806.899 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    | 0.67983    | 0.67983    | 0.67983    |   0.0 | 54.86
Neigh   | 0.12723    | 0.12723    | 0.12723    |   0.0 | 10.27
Comm    | 0.029643   | 0.029643   | 0.029643   |   0.0 |  2.39
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.3907     | 0.3907     | 0.3907     |   0.0 | 31.53
Other   |            | 0.01189    |            |       |  0.96

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    763 ave 763 max 763 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:  2298 ave 2298 max 2298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2298
Ave neighs/atom = 0.5745
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 = 292.497778863671, Press = 125.510889586442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.194 | 8.194 | 8.194 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    149.77504    149.77504  -0.16029553  -0.16029553    290.06008    290.06008     31161927     31161927    5.1540717    5.1540717 
   34000    149.77599    149.77599 -0.074534382 -0.074534382    289.89599    289.89599     36436215     36436215    4.4101407    4.4101407 
Loop time of 1.56151 on 1 procs for 1000 steps with 4000 atoms

Performance: 55.331 ns/day, 0.434 hours/ns, 640.408 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.83609    | 0.83609    | 0.83609    |   0.0 | 53.54
Neigh   | 0.11096    | 0.11096    | 0.11096    |   0.0 |  7.11
Comm    | 0.0093906  | 0.0093906  | 0.0093906  |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55326    | 0.55326    | 0.55326    |   0.0 | 35.43
Other   |            | 0.05179    |            |       |  3.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    719 ave 719 max 719 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:  1980 ave 1980 max 1980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1980
Ave neighs/atom = 0.495
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 = 292.531541789142, Press = 121.363674873573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    149.77599    149.77599 -0.074534382 -0.074534382    289.89599    289.89599     36436215     36436215    4.4101407    4.4101407 
   35000    150.97613    150.97613 -0.075915447 -0.075915447    292.22042    292.22042     42584547     42584547     3.794885     3.794885 
Loop time of 1.5005 on 1 procs for 1000 steps with 4000 atoms

Performance: 57.581 ns/day, 0.417 hours/ns, 666.444 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.81535    | 0.81535    | 0.81535    |   0.0 | 54.34
Neigh   | 0.17332    | 0.17332    | 0.17332    |   0.0 | 11.55
Comm    | 0.048902   | 0.048902   | 0.048902   |   0.0 |  3.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41122    | 0.41122    | 0.41122    |   0.0 | 27.41
Other   |            | 0.05168    |            |       |  3.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    683 ave 683 max 683 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:  1688 ave 1688 max 1688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1688
Ave neighs/atom = 0.422
Neighbor list builds = 37
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 = 292.551235342566, Press = 117.468566146216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.604 | 8.604 | 8.604 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    150.97613    150.97613 -0.075915447 -0.075915447    292.22042    292.22042     42584547     42584547     3.794885     3.794885 
   36000    151.95459    151.95459 -0.091856519 -0.091856519    294.14417    294.14417     49748911     49748911    3.2745229    3.2745229 
Loop time of 1.54089 on 1 procs for 1000 steps with 4000 atoms

Performance: 56.071 ns/day, 0.428 hours/ns, 648.974 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.85421    | 0.85421    | 0.85421    |   0.0 | 55.44
Neigh   | 0.26895    | 0.26895    | 0.26895    |   0.0 | 17.45
Comm    | 0.0093603  | 0.0093603  | 0.0093603  |   0.0 |  0.61
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3561     | 0.3561     | 0.3561     |   0.0 | 23.11
Other   |            | 0.05224    |            |       |  3.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    674 ave 674 max 674 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:  1450 ave 1450 max 1450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1450
Ave neighs/atom = 0.3625
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 = 292.541367490884, Press = 113.804518640989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.805 | 8.805 | 8.805 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    151.95459    151.95459 -0.091856519 -0.091856519    294.14417    294.14417     49748911     49748911    3.2745229    3.2745229 
   37000    153.67252    153.67252 -0.047159473 -0.047159473    297.38113    297.38113     58100068     58100068    2.8322241    2.8322241 
Loop time of 1.47606 on 1 procs for 1000 steps with 4000 atoms

Performance: 58.534 ns/day, 0.410 hours/ns, 677.479 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.71741    | 0.71741    | 0.71741    |   0.0 | 48.60
Neigh   | 0.2029     | 0.2029     | 0.2029     |   0.0 | 13.75
Comm    | 0.028873   | 0.028873   | 0.028873   |   0.0 |  1.96
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.51513    | 0.51513    | 0.51513    |   0.0 | 34.90
Other   |            | 0.01172    |            |       |  0.79

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    627 ave 627 max 627 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:  1192 ave 1192 max 1192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1192
Ave neighs/atom = 0.298
Neighbor list builds = 40
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 = 292.536404034799, Press = 110.352932300643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.098 | 9.098 | 9.098 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    153.67252    153.67252 -0.047159473 -0.047159473    297.38113    297.38113     58100068     58100068    2.8322241    2.8322241 
   38000    151.65219    151.65219 -0.066973689 -0.066973689    293.51101    293.51101     67862516     67862516     2.390343     2.390343 
Loop time of 1.43332 on 1 procs for 1000 steps with 4000 atoms

Performance: 60.280 ns/day, 0.398 hours/ns, 697.681 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.65592    | 0.65592    | 0.65592    |   0.0 | 45.76
Neigh   | 0.22637    | 0.22637    | 0.22637    |   0.0 | 15.79
Comm    | 0.0084889  | 0.0084889  | 0.0084889  |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47102    | 0.47102    | 0.47102    |   0.0 | 32.86
Other   |            | 0.07149    |            |       |  4.99

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    579 ave 579 max 579 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:  998 ave 998 max 998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 998
Ave neighs/atom = 0.2495
Neighbor list builds = 42
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 = 292.55503594368, Press = 107.097019140146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.421 | 9.421 | 9.421 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    151.65219    151.65219 -0.066973689 -0.066973689    293.51101    293.51101     67862516     67862516     2.390343     2.390343 
   39000    149.78919    149.78919 -0.073137819 -0.073137819    289.91884    289.91884     79178007     79178007    2.0208897    2.0208897 
Loop time of 1.27644 on 1 procs for 1000 steps with 4000 atoms

Performance: 67.688 ns/day, 0.355 hours/ns, 783.427 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.57372    | 0.57372    | 0.57372    |   0.0 | 44.95
Neigh   | 0.23794    | 0.23794    | 0.23794    |   0.0 | 18.64
Comm    | 0.028638   | 0.028638   | 0.028638   |   0.0 |  2.24
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.40457    | 0.40457    | 0.40457    |   0.0 | 31.70
Other   |            | 0.0315     |            |       |  2.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    549 ave 549 max 549 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:  808 ave 808 max 808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 808
Ave neighs/atom = 0.202
Neighbor list builds = 44
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 79178007.480674 A^3 has become larger than 74353279.4273218 A^3. Aborting calculation.

Total wall time: 0:05:43