# 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 3.520013600587845*${_u_distance}
variable latticeconst_converted equal 3.520013600587845*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001360058784
Lattice spacing in x,y,z = 3.5200136 3.5200136 3.5200136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay zbl 0.5 2.0 eam/alloy
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXj0rPIw/NiCo-lammps-2014.alloy Ni
pair_coeff 1 1 zbl 28 28
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.7135521241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*1*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7135521241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7135521241 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_445377835613_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/alloy, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17665.634     -17665.634     -17796.49      -17796.49       253.15         253.15         43614.714      43614.714      3204.6223      3204.6223    
      1000  -17525.186     -17525.186     -17656.076     -17656.076      253.2156       253.2156       43923.335      43923.335     -1680.2871     -1680.2871    
Loop time of 13.4785 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.410 ns/day, 3.744 hours/ns, 74.192 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.293     | 13.293     | 13.293     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034213   | 0.034213   | 0.034213   |   0.0 |  0.25
Output  | 0.00034048 | 0.00034048 | 0.00034048 |   0.0 |  0.00
Modify  | 0.13303    | 0.13303    | 0.13303    |   0.0 |  0.99
Other   |            | 0.01822    |            |       |  0.14

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448000 ave      448000 max      448000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17525.186     -17525.186     -17656.076     -17656.076      253.2156       253.2156       43923.335      43923.335     -1680.2871     -1680.2871    
      2000  -17534.715     -17534.715     -17658.93      -17658.93       240.30126      240.30126      43850.126      43850.126      732.32827      732.32827    
Loop time of 13.8612 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.233 ns/day, 3.850 hours/ns, 72.144 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.663     | 13.663     | 13.663     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040293   | 0.040293   | 0.040293   |   0.0 |  0.29
Output  | 9.4108e-05 | 9.4108e-05 | 9.4108e-05 |   0.0 |  0.00
Modify  | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.96
Other   |            | 0.02505    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449915 ave      449915 max      449915 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449915
Ave neighs/atom = 112.47875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17534.715     -17534.715     -17658.93      -17658.93       240.30126      240.30126      43850.126      43850.126      732.32827      732.32827    
      3000  -17531.857     -17531.857     -17666.759     -17666.759      260.9782       260.9782       43879.856      43879.856     -504.37445     -504.37445    
Loop time of 16.0149 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.395 ns/day, 4.449 hours/ns, 62.442 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.734     | 15.734     | 15.734     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052997   | 0.052997   | 0.052997   |   0.0 |  0.33
Output  | 6.1125e-05 | 6.1125e-05 | 6.1125e-05 |   0.0 |  0.00
Modify  | 0.16579    | 0.16579    | 0.16579    |   0.0 |  1.04
Other   |            | 0.06243    |            |       |  0.39

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450189 ave      450189 max      450189 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450189
Ave neighs/atom = 112.54725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17531.857     -17531.857     -17666.759     -17666.759      260.9782       260.9782       43879.856      43879.856     -504.37445     -504.37445    
      4000  -17531.081     -17531.081     -17660.926     -17660.926      251.19575      251.19575      43881.405      43881.405     -228.95844     -228.95844    
Loop time of 15.1533 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.702 ns/day, 4.209 hours/ns, 65.992 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.97      | 14.97      | 14.97      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033254   | 0.033254   | 0.033254   |   0.0 |  0.22
Output  | 7.1194e-05 | 7.1194e-05 | 7.1194e-05 |   0.0 |  0.00
Modify  | 0.13066    | 0.13066    | 0.13066    |   0.0 |  0.86
Other   |            | 0.01928    |            |       |  0.13

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449770 ave      449770 max      449770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449770
Ave neighs/atom = 112.4425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17531.081     -17531.081     -17660.926     -17660.926      251.19575      251.19575      43881.405      43881.405     -228.95844     -228.95844    
      5000  -17534.46      -17534.46      -17664.92      -17664.92       252.38461      252.38461      43848.281      43848.281      645.60243      645.60243    
Loop time of 13.4008 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.447 ns/day, 3.722 hours/ns, 74.622 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.205     | 13.205     | 13.205     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038462   | 0.038462   | 0.038462   |   0.0 |  0.29
Output  | 5.1828e-05 | 5.1828e-05 | 5.1828e-05 |   0.0 |  0.00
Modify  | 0.13097    | 0.13097    | 0.13097    |   0.0 |  0.98
Other   |            | 0.02586    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450204 ave      450204 max      450204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450204
Ave neighs/atom = 112.551
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.356171106049, Press = 137.340130750239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17534.46      -17534.46      -17664.92      -17664.92       252.38461      252.38461      43848.281      43848.281      645.60243      645.60243    
      6000  -17530.043     -17530.043     -17660.601     -17660.601      252.57396      252.57396      43909.726      43909.726     -1522.5229     -1522.5229    
Loop time of 20.3856 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.238 ns/day, 5.663 hours/ns, 49.054 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.103     | 20.103     | 20.103     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034748   | 0.034748   | 0.034748   |   0.0 |  0.17
Output  | 5.2809e-05 | 5.2809e-05 | 5.2809e-05 |   0.0 |  0.00
Modify  | 0.20027    | 0.20027    | 0.20027    |   0.0 |  0.98
Other   |            | 0.04786    |            |       |  0.23

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450027 ave      450027 max      450027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450027
Ave neighs/atom = 112.50675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.796420646858, Press = -6.53438073818818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17530.043     -17530.043     -17660.601     -17660.601      252.57396      252.57396      43909.726      43909.726     -1522.5229     -1522.5229    
      7000  -17535.155     -17535.155     -17663.681     -17663.681      248.64281      248.64281      43817.527      43817.527      1906.6794      1906.6794    
Loop time of 18.2577 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.732 ns/day, 5.072 hours/ns, 54.771 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.965     | 17.965     | 17.965     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061596   | 0.061596   | 0.061596   |   0.0 |  0.34
Output  | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 |   0.0 |  0.00
Modify  | 0.20372    | 0.20372    | 0.20372    |   0.0 |  1.12
Other   |            | 0.02762    |            |       |  0.15

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450052 ave      450052 max      450052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450052
Ave neighs/atom = 112.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.999152768146, Press = -4.61766535142129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17535.155     -17535.155     -17663.681     -17663.681      248.64281      248.64281      43817.527      43817.527      1906.6794      1906.6794    
      8000  -17531.756     -17531.756     -17663.676     -17663.676      255.20803      255.20803      43917.047      43917.047     -1873.5142     -1873.5142    
Loop time of 13.8207 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.251 ns/day, 3.839 hours/ns, 72.355 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.626     | 13.626     | 13.626     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032312   | 0.032312   | 0.032312   |   0.0 |  0.23
Output  | 5.275e-05  | 5.275e-05  | 5.275e-05  |   0.0 |  0.00
Modify  | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.97
Other   |            | 0.02814    |            |       |  0.20

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450298 ave      450298 max      450298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450298
Ave neighs/atom = 112.5745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.995255493371, Press = 9.39883387552803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17531.756     -17531.756     -17663.676     -17663.676      255.20803      255.20803      43917.047      43917.047     -1873.5142     -1873.5142    
      9000  -17532.96      -17532.96      -17663.704     -17663.704      252.93129      252.93129      43859.754      43859.754      354.11738      354.11738    
Loop time of 16.1771 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.341 ns/day, 4.494 hours/ns, 61.816 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.979     | 15.979     | 15.979     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035025   | 0.035025   | 0.035025   |   0.0 |  0.22
Output  | 7.2035e-05 | 7.2035e-05 | 7.2035e-05 |   0.0 |  0.00
Modify  | 0.13596    | 0.13596    | 0.13596    |   0.0 |  0.84
Other   |            | 0.02751    |            |       |  0.17

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449922 ave      449922 max      449922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449922
Ave neighs/atom = 112.4805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.339767940527, Press = -4.20012528708201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17532.96      -17532.96      -17663.704     -17663.704      252.93129      252.93129      43859.754      43859.754      354.11738      354.11738    
     10000  -17530.154     -17530.154     -17661.728     -17661.728      254.53949      254.53949      43869.692      43869.692      15.148496      15.148496    
Loop time of 15.6429 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.523 ns/day, 4.345 hours/ns, 63.927 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.359     | 15.359     | 15.359     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070555   | 0.070555   | 0.070555   |   0.0 |  0.45
Output  | 4.2841e-05 | 4.2841e-05 | 4.2841e-05 |   0.0 |  0.00
Modify  | 0.1755     | 0.1755     | 0.1755     |   0.0 |  1.12
Other   |            | 0.03799    |            |       |  0.24

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450080 ave      450080 max      450080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450080
Ave neighs/atom = 112.52
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.388787400312, Press = 2.0117869648804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17530.154     -17530.154     -17661.728     -17661.728      254.53949      254.53949      43869.692      43869.692      15.148496      15.148496    
     11000  -17532.24      -17532.24      -17662.162     -17662.162      251.34365      251.34365      43868.578      43868.578      87.96264       87.96264     
Loop time of 18.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.694 ns/day, 5.113 hours/ns, 54.327 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.099     | 18.099     | 18.099     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092246   | 0.092246   | 0.092246   |   0.0 |  0.50
Output  | 5.314e-05  | 5.314e-05  | 5.314e-05  |   0.0 |  0.00
Modify  | 0.18133    | 0.18133    | 0.18133    |   0.0 |  0.99
Other   |            | 0.03424    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450047 ave      450047 max      450047 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450047
Ave neighs/atom = 112.51175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.327567825217, Press = -1.20579675371202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17532.24      -17532.24      -17662.162     -17662.162      251.34365      251.34365      43868.578      43868.578      87.96264       87.96264     
     12000  -17530.836     -17530.836     -17662.757     -17662.757      255.20986      255.20986      43880.009      43880.009     -365.9139      -365.9139     
Loop time of 14.4674 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.972 ns/day, 4.019 hours/ns, 69.121 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.25      | 14.25      | 14.25      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044818   | 0.044818   | 0.044818   |   0.0 |  0.31
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.14162    | 0.14162    | 0.14162    |   0.0 |  0.98
Other   |            | 0.03101    |            |       |  0.21

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450034 ave      450034 max      450034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450034
Ave neighs/atom = 112.5085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.579262045333, Press = 1.87526962231718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17530.836     -17530.836     -17662.757     -17662.757      255.20986      255.20986      43880.009      43880.009     -365.9139      -365.9139     
     13000  -17530.629     -17530.629     -17664.738     -17664.738      259.44173      259.44173      43868.567      43868.567      191.88495      191.88495    
Loop time of 14.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.037 ns/day, 3.975 hours/ns, 69.876 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.113     | 14.113     | 14.113     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037249   | 0.037249   | 0.037249   |   0.0 |  0.26
Output  | 3.5487e-05 | 3.5487e-05 | 3.5487e-05 |   0.0 |  0.00
Modify  | 0.13799    | 0.13799    | 0.13799    |   0.0 |  0.96
Other   |            | 0.02256    |            |       |  0.16

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449946 ave      449946 max      449946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449946
Ave neighs/atom = 112.4865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.593789509355, Press = -2.828892590672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17530.629     -17530.629     -17664.738     -17664.738      259.44173      259.44173      43868.567      43868.567      191.88495      191.88495    
     14000  -17533.324     -17533.324     -17662.002     -17662.002      248.93664      248.93664      43855.18       43855.18       697.37961      697.37961    
Loop time of 14.9005 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.798 ns/day, 4.139 hours/ns, 67.112 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.71      | 14.71      | 14.71      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034888   | 0.034888   | 0.034888   |   0.0 |  0.23
Output  | 3.6699e-05 | 3.6699e-05 | 3.6699e-05 |   0.0 |  0.00
Modify  | 0.13624    | 0.13624    | 0.13624    |   0.0 |  0.91
Other   |            | 0.0195     |            |       |  0.13

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449899 ave      449899 max      449899 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449899
Ave neighs/atom = 112.47475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.643355246103, Press = 2.47194573344171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17533.324     -17533.324     -17662.002     -17662.002      248.93664      248.93664      43855.18       43855.18       697.37961      697.37961    
     15000  -17535.107     -17535.107     -17664.553     -17664.553      250.42357      250.42357      43897.286      43897.286     -1121.8059     -1121.8059    
Loop time of 15.0451 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.743 ns/day, 4.179 hours/ns, 66.467 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.852     | 14.852     | 14.852     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034234   | 0.034234   | 0.034234   |   0.0 |  0.23
Output  | 6.6706e-05 | 6.6706e-05 | 6.6706e-05 |   0.0 |  0.00
Modify  | 0.13927    | 0.13927    | 0.13927    |   0.0 |  0.93
Other   |            | 0.0194     |            |       |  0.13

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450009 ave      450009 max      450009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450009
Ave neighs/atom = 112.50225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.588975447091, Press = -3.58432533055702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17535.107     -17535.107     -17664.553     -17664.553      250.42357      250.42357      43897.286      43897.286     -1121.8059     -1121.8059    
     16000  -17531.054     -17531.054     -17662.724     -17662.724      254.72572      254.72572      43821.992      43821.992      2020.1927      2020.1927    
Loop time of 14.9434 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.782 ns/day, 4.151 hours/ns, 66.919 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.683     | 14.683     | 14.683     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067498   | 0.067498   | 0.067498   |   0.0 |  0.45
Output  | 5.2108e-05 | 5.2108e-05 | 5.2108e-05 |   0.0 |  0.00
Modify  | 0.1567     | 0.1567     | 0.1567     |   0.0 |  1.05
Other   |            | 0.03633    |            |       |  0.24

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449734 ave      449734 max      449734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449734
Ave neighs/atom = 112.4335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.645066928783, Press = 3.39921164860097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17531.054     -17531.054     -17662.724     -17662.724      254.72572      254.72572      43821.992      43821.992      2020.1927      2020.1927    
     17000  -17532.131     -17532.131     -17665.327     -17665.327      257.67689      257.67689      43926.294      43926.294     -2237.1193     -2237.1193    
Loop time of 14.6197 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.910 ns/day, 4.061 hours/ns, 68.401 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.389     | 14.389     | 14.389     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049372   | 0.049372   | 0.049372   |   0.0 |  0.34
Output  | 4.3491e-05 | 4.3491e-05 | 4.3491e-05 |   0.0 |  0.00
Modify  | 0.14462    | 0.14462    | 0.14462    |   0.0 |  0.99
Other   |            | 0.03665    |            |       |  0.25

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450089 ave      450089 max      450089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450089
Ave neighs/atom = 112.52225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.679997934209, Press = -1.32390296733653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17532.131     -17532.131     -17665.327     -17665.327      257.67689      257.67689      43926.294      43926.294     -2237.1193     -2237.1193    
     18000  -17535.729     -17535.729     -17664.119     -17664.119      248.38022      248.38022      43844.388      43844.388      916.04633      916.04633    
Loop time of 14.6597 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.894 ns/day, 4.072 hours/ns, 68.214 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.418     | 14.418     | 14.418     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053381   | 0.053381   | 0.053381   |   0.0 |  0.36
Output  | 0.00011025 | 0.00011025 | 0.00011025 |   0.0 |  0.00
Modify  | 0.14714    | 0.14714    | 0.14714    |   0.0 |  1.00
Other   |            | 0.04072    |            |       |  0.28

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449683 ave      449683 max      449683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449683
Ave neighs/atom = 112.42075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.657371273497, Press = -0.0651491782848216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17535.729     -17535.729     -17664.119     -17664.119      248.38022      248.38022      43844.388      43844.388      916.04633      916.04633    
     19000  -17533.936     -17533.936     -17664.5       -17664.5        252.58548      252.58548      43889.432      43889.432     -816.12164     -816.12164    
Loop time of 14.7405 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.861 ns/day, 4.095 hours/ns, 67.841 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.498     | 14.498     | 14.498     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05401    | 0.05401    | 0.05401    |   0.0 |  0.37
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.14705    | 0.14705    | 0.14705    |   0.0 |  1.00
Other   |            | 0.04144    |            |       |  0.28

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449992 ave      449992 max      449992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449992
Ave neighs/atom = 112.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.656789229193, Press = 0.516228284696758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17533.936     -17533.936     -17664.5       -17664.5        252.58548      252.58548      43889.432      43889.432     -816.12164     -816.12164    
     20000  -17528.705     -17528.705     -17658.537     -17658.537      251.16863      251.16863      43866.953      43866.953      393.78819      393.78819    
Loop time of 14.722 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.869 ns/day, 4.089 hours/ns, 67.925 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.468     | 14.468     | 14.468     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058072   | 0.058072   | 0.058072   |   0.0 |  0.39
Output  | 4.5446e-05 | 4.5446e-05 | 4.5446e-05 |   0.0 |  0.00
Modify  | 0.15001    | 0.15001    | 0.15001    |   0.0 |  1.02
Other   |            | 0.0455     |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449841 ave      449841 max      449841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449841
Ave neighs/atom = 112.46025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.645501909947, Press = -1.47743471989061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17528.705     -17528.705     -17658.537     -17658.537      251.16863      251.16863      43866.953      43866.953      393.78819      393.78819    
     21000  -17532.806     -17532.806     -17664.601     -17664.601      254.9657       254.9657       43879.845      43879.845     -353.05577     -353.05577    
Loop time of 14.7177 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.870 ns/day, 4.088 hours/ns, 67.945 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.468     | 14.468     | 14.468     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056914   | 0.056914   | 0.056914   |   0.0 |  0.39
Output  | 4.3962e-05 | 4.3962e-05 | 4.3962e-05 |   0.0 |  0.00
Modify  | 0.14877    | 0.14877    | 0.14877    |   0.0 |  1.01
Other   |            | 0.04423    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450059 ave      450059 max      450059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450059
Ave neighs/atom = 112.51475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.701948472323, Press = 2.43325023659398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17532.806     -17532.806     -17664.601     -17664.601      254.9657       254.9657       43879.845      43879.845     -353.05577     -353.05577    
     22000  -17528.407     -17528.407     -17660.17      -17660.17       254.9054       254.9054       43879.464      43879.464     -126.83655     -126.83655    
Loop time of 14.6997 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.029 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.446     | 14.446     | 14.446     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058466   | 0.058466   | 0.058466   |   0.0 |  0.40
Output  | 4.3873e-05 | 4.3873e-05 | 4.3873e-05 |   0.0 |  0.00
Modify  | 0.15028    | 0.15028    | 0.15028    |   0.0 |  1.02
Other   |            | 0.04534    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449901 ave      449901 max      449901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449901
Ave neighs/atom = 112.47525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.695397517084, Press = -3.89278847945318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17528.407     -17528.407     -17660.17      -17660.17       254.9054       254.9054       43879.464      43879.464     -126.83655     -126.83655    
     23000  -17533.243     -17533.243     -17663.259     -17663.259      251.52391      251.52391      43844.803      43844.803      1027.1274      1027.1274    
Loop time of 14.6088 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.914 ns/day, 4.058 hours/ns, 68.452 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.373     | 14.373     | 14.373     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051183   | 0.051183   | 0.051183   |   0.0 |  0.35
Output  | 5.9752e-05 | 5.9752e-05 | 5.9752e-05 |   0.0 |  0.00
Modify  | 0.14708    | 0.14708    | 0.14708    |   0.0 |  1.01
Other   |            | 0.03758    |            |       |  0.26

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450087 ave      450087 max      450087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450087
Ave neighs/atom = 112.52175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.699278412736, Press = 2.62261090184697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17533.243     -17533.243     -17663.259     -17663.259      251.52391      251.52391      43844.803      43844.803      1027.1274      1027.1274    
     24000  -17533.459     -17533.459     -17662.794     -17662.794      250.20795      250.20795      43899.035      43899.035     -1135.6196     -1135.6196    
Loop time of 14.6807 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.885 ns/day, 4.078 hours/ns, 68.117 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.43      | 14.43      | 14.43      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056985   | 0.056985   | 0.056985   |   0.0 |  0.39
Output  | 4.4364e-05 | 4.4364e-05 | 4.4364e-05 |   0.0 |  0.00
Modify  | 0.14941    | 0.14941    | 0.14941    |   0.0 |  1.02
Other   |            | 0.0441     |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450060 ave      450060 max      450060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450060
Ave neighs/atom = 112.515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.666782774117, Press = -1.40799787421089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17533.459     -17533.459     -17662.794     -17662.794      250.20795      250.20795      43899.035      43899.035     -1135.6196     -1135.6196    
     25000  -17531.91      -17531.91      -17662.154     -17662.154      251.96644      251.96644      43839.615      43839.615      1271.4266      1271.4266    
Loop time of 14.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.880 ns/day, 4.081 hours/ns, 68.060 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.439     | 14.439     | 14.439     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057943   | 0.057943   | 0.057943   |   0.0 |  0.39
Output  | 4.4063e-05 | 4.4063e-05 | 4.4063e-05 |   0.0 |  0.00
Modify  | 0.15038    | 0.15038    | 0.15038    |   0.0 |  1.02
Other   |            | 0.04524    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449855 ave      449855 max      449855 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449855
Ave neighs/atom = 112.46375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.5986883181, Press = 0.432621222797583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17531.91      -17531.91      -17662.154     -17662.154      251.96644      251.96644      43839.615      43839.615      1271.4266      1271.4266    
     26000  -17533.255     -17533.255     -17664.456     -17664.456      253.8177       253.8177       43906.715      43906.715     -1537.1125     -1537.1125    
Loop time of 14.7157 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.871 ns/day, 4.088 hours/ns, 67.955 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.463     | 14.463     | 14.463     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05768    | 0.05768    | 0.05768    |   0.0 |  0.39
Output  | 4.4294e-05 | 4.4294e-05 | 4.4294e-05 |   0.0 |  0.00
Modify  | 0.14986    | 0.14986    | 0.14986    |   0.0 |  1.02
Other   |            | 0.0453     |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450100 ave      450100 max      450100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450100
Ave neighs/atom = 112.525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.593922061341, Press = 0.236848511756834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17533.255     -17533.255     -17664.456     -17664.456      253.8177       253.8177       43906.715      43906.715     -1537.1125     -1537.1125    
     27000  -17528.438     -17528.438     -17663.183     -17663.183      260.67519      260.67519      43806.705      43806.705      2637.5525      2637.5525    
Loop time of 14.6983 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.035 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.455     | 14.455     | 14.455     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054102   | 0.054102   | 0.054102   |   0.0 |  0.37
Output  | 5.2779e-05 | 5.2779e-05 | 5.2779e-05 |   0.0 |  0.00
Modify  | 0.14794    | 0.14794    | 0.14794    |   0.0 |  1.01
Other   |            | 0.04151    |            |       |  0.28

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449877 ave      449877 max      449877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449877
Ave neighs/atom = 112.46925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.64513757596, Press = -1.7296707671202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17528.438     -17528.438     -17663.183     -17663.183      260.67519      260.67519      43806.705      43806.705      2637.5525      2637.5525    
     28000  -17534.343     -17534.343     -17663.612     -17663.612      250.07902      250.07902      43910.971      43910.971     -1641.9532     -1641.9532    
Loop time of 15.8295 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.458 ns/day, 4.397 hours/ns, 63.173 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.585     | 15.585     | 15.585     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046673   | 0.046673   | 0.046673   |   0.0 |  0.29
Output  | 6.4592e-05 | 6.4592e-05 | 6.4592e-05 |   0.0 |  0.00
Modify  | 0.14417    | 0.14417    | 0.14417    |   0.0 |  0.91
Other   |            | 0.05333    |            |       |  0.34

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450292 ave      450292 max      450292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450292
Ave neighs/atom = 112.573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.635443314185, Press = 2.24501181420744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17534.343     -17534.343     -17663.612     -17663.612      250.07902      250.07902      43910.971      43910.971     -1641.9532     -1641.9532    
     29000  -17532.525     -17532.525     -17663.961     -17663.961      254.27238      254.27238      43856.794      43856.794      545.77448      545.77448    
Loop time of 15.2557 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.663 ns/day, 4.238 hours/ns, 65.549 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.994     | 14.994     | 14.994     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052843   | 0.052843   | 0.052843   |   0.0 |  0.35
Output  | 6.0534e-05 | 6.0534e-05 | 6.0534e-05 |   0.0 |  0.00
Modify  | 0.16783    | 0.16783    | 0.16783    |   0.0 |  1.10
Other   |            | 0.04046    |            |       |  0.27

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449920 ave      449920 max      449920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449920
Ave neighs/atom = 112.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.62315035765, Press = -1.20729144092627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17532.525     -17532.525     -17663.961     -17663.961      254.27238      254.27238      43856.794      43856.794      545.77448      545.77448    
     30000  -17529.006     -17529.006     -17661.137     -17661.137      255.61737      255.61737      43876.851      43876.851     -109.97474     -109.97474    
Loop time of 14.5958 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.920 ns/day, 4.054 hours/ns, 68.513 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.384     | 14.384     | 14.384     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042831   | 0.042831   | 0.042831   |   0.0 |  0.29
Output  | 5.0445e-05 | 5.0445e-05 | 5.0445e-05 |   0.0 |  0.00
Modify  | 0.13958    | 0.13958    | 0.13958    |   0.0 |  0.96
Other   |            | 0.02978    |            |       |  0.20

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450026 ave      450026 max      450026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450026
Ave neighs/atom = 112.5065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.63858860843, Press = 1.21753294857657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17529.006     -17529.006     -17661.137     -17661.137      255.61737      255.61737      43876.851      43876.851     -109.97474     -109.97474    
     31000  -17533.231     -17533.231     -17661.451     -17661.451      248.05004      248.05004      43871.862      43871.862     -0.72235036    -0.72235036   
Loop time of 14.6021 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.917 ns/day, 4.056 hours/ns, 68.483 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.355     | 14.355     | 14.355     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055564   | 0.055564   | 0.055564   |   0.0 |  0.38
Output  | 5.5375e-05 | 5.5375e-05 | 5.5375e-05 |   0.0 |  0.00
Modify  | 0.14807    | 0.14807    | 0.14807    |   0.0 |  1.01
Other   |            | 0.04357    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450017 ave      450017 max      450017 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450017
Ave neighs/atom = 112.50425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.624754228147, Press = -1.04338545459588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17533.231     -17533.231     -17661.451     -17661.451      248.05004      248.05004      43871.862      43871.862     -0.72235036    -0.72235036   
     32000  -17532.413     -17532.413     -17663.174     -17663.174      252.96596      252.96596      43855.106      43855.106      597.05649      597.05649    
Loop time of 14.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.921 ns/day, 4.054 hours/ns, 68.526 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.342     | 14.342     | 14.342     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057308   | 0.057308   | 0.057308   |   0.0 |  0.39
Output  | 6.2608e-05 | 6.2608e-05 | 6.2608e-05 |   0.0 |  0.00
Modify  | 0.14884    | 0.14884    | 0.14884    |   0.0 |  1.02
Other   |            | 0.04492    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450053 ave      450053 max      450053 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450053
Ave neighs/atom = 112.51325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.620820177535, Press = 2.53452663502016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17532.413     -17532.413     -17663.174     -17663.174      252.96596      252.96596      43855.106      43855.106      597.05649      597.05649    
     33000  -17533.021     -17533.021     -17663.204     -17663.204      251.84919      251.84919      43909.479      43909.479     -1530.9323     -1530.9323    
Loop time of 16.5369 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.225 ns/day, 4.594 hours/ns, 60.471 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.242     | 16.242     | 16.242     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079048   | 0.079048   | 0.079048   |   0.0 |  0.48
Output  | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 |   0.0 |  0.00
Modify  | 0.17011    | 0.17011    | 0.17011    |   0.0 |  1.03
Other   |            | 0.0452     |            |       |  0.27

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450138 ave      450138 max      450138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450138
Ave neighs/atom = 112.5345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.607417196241, Press = -2.2692802254113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -17533.021     -17533.021     -17663.204     -17663.204      251.84919      251.84919      43909.479      43909.479     -1530.9323     -1530.9323    
     34000  -17530.256     -17530.256     -17661.7       -17661.7        254.28725      254.28725      43845.14       43845.14       1123.3125      1123.3125    
Loop time of 15.2231 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.676 ns/day, 4.229 hours/ns, 65.690 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.972     | 14.972     | 14.972     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057248   | 0.057248   | 0.057248   |   0.0 |  0.38
Output  | 5.808e-05  | 5.808e-05  | 5.808e-05  |   0.0 |  0.00
Modify  | 0.14885    | 0.14885    | 0.14885    |   0.0 |  0.98
Other   |            | 0.04502    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449841 ave      449841 max      449841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449841
Ave neighs/atom = 112.46025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.576400719616, Press = 1.13379326021064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -17530.256     -17530.256     -17661.7       -17661.7        254.28725      254.28725      43845.14       43845.14       1123.3125      1123.3125    
     35000  -17531.913     -17531.913     -17661.602     -17661.602      250.89343      250.89343      43901.448      43901.448     -1181.4758     -1181.4758    
Loop time of 15.0392 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.745 ns/day, 4.178 hours/ns, 66.493 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.799     | 14.799     | 14.799     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053135   | 0.053135   | 0.053135   |   0.0 |  0.35
Output  | 4.8371e-05 | 4.8371e-05 | 4.8371e-05 |   0.0 |  0.00
Modify  | 0.1477     | 0.1477     | 0.1477     |   0.0 |  0.98
Other   |            | 0.03959    |            |       |  0.26

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450098 ave      450098 max      450098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450098
Ave neighs/atom = 112.5245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.575411590282, Press = -0.547144340184876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -17531.913     -17531.913     -17661.602     -17661.602      250.89343      250.89343      43901.448      43901.448     -1181.4758     -1181.4758    
     36000  -17531.972     -17531.972     -17664.395     -17664.395      256.18197      256.18197      43829.673      43829.673      1622.5956      1622.5956    
Loop time of 14.5048 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.957 ns/day, 4.029 hours/ns, 68.943 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.292     | 14.292     | 14.292     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043578   | 0.043578   | 0.043578   |   0.0 |  0.30
Output  | 6.2799e-05 | 6.2799e-05 | 6.2799e-05 |   0.0 |  0.00
Modify  | 0.14158    | 0.14158    | 0.14158    |   0.0 |  0.98
Other   |            | 0.02724    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449899 ave      449899 max      449899 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449899
Ave neighs/atom = 112.47475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.515922702831, Press = 0.333204529338276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -17531.972     -17531.972     -17664.395     -17664.395      256.18197      256.18197      43829.673      43829.673      1622.5956      1622.5956    
     37000  -17532.524     -17532.524     -17662.676     -17662.676      251.78838      251.78838      43915.313      43915.313     -1783.9126     -1783.9126    
Loop time of 14.5908 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.922 ns/day, 4.053 hours/ns, 68.536 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.347     | 14.347     | 14.347     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054725   | 0.054725   | 0.054725   |   0.0 |  0.38
Output  | 3.6639e-05 | 3.6639e-05 | 3.6639e-05 |   0.0 |  0.00
Modify  | 0.14792    | 0.14792    | 0.14792    |   0.0 |  1.01
Other   |            | 0.04151    |            |       |  0.28

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450140 ave      450140 max      450140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450140
Ave neighs/atom = 112.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.485236770004, Press = 0.317476719826074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -17532.524     -17532.524     -17662.676     -17662.676      251.78838      251.78838      43915.313      43915.313     -1783.9126     -1783.9126    
     38000  -17531.705     -17531.705     -17666.552     -17666.552      260.87103      260.87103      43817.34       43817.34       1999.2703      1999.2703    
Loop time of 14.5266 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.948 ns/day, 4.035 hours/ns, 68.839 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.316     | 14.316     | 14.316     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042805   | 0.042805   | 0.042805   |   0.0 |  0.29
Output  | 4.253e-05  | 4.253e-05  | 4.253e-05  |   0.0 |  0.00
Modify  | 0.1412     | 0.1412     | 0.1412     |   0.0 |  0.97
Other   |            | 0.02695    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449842 ave      449842 max      449842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449842
Ave neighs/atom = 112.4605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.421509189928, Press = -0.942761200211151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -17531.705     -17531.705     -17666.552     -17666.552      260.87103      260.87103      43817.34       43817.34       1999.2703      1999.2703    
     39000  -17534.562     -17534.562     -17663.131     -17663.131      248.72609      248.72609      43897.332      43897.332     -1124.2253     -1124.2253    
Loop time of 14.6362 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.903 ns/day, 4.066 hours/ns, 68.324 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.391     | 14.391     | 14.391     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054856   | 0.054856   | 0.054856   |   0.0 |  0.37
Output  | 4.5426e-05 | 4.5426e-05 | 4.5426e-05 |   0.0 |  0.00
Modify  | 0.14803    | 0.14803    | 0.14803    |   0.0 |  1.01
Other   |            | 0.04229    |            |       |  0.29

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450116 ave      450116 max      450116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450116
Ave neighs/atom = 112.529
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.416354152378, Press = 1.93883422661979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -17534.562     -17534.562     -17663.131     -17663.131      248.72609      248.72609      43897.332      43897.332     -1124.2253     -1124.2253    
     40000  -17528.494     -17528.494     -17660.485     -17660.485      255.34646      255.34646      43870.714      43870.714      114.53096      114.53096    
Loop time of 14.5313 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.946 ns/day, 4.036 hours/ns, 68.817 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.322     | 14.322     | 14.322     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041877   | 0.041877   | 0.041877   |   0.0 |  0.29
Output  | 4.2691e-05 | 4.2691e-05 | 4.2691e-05 |   0.0 |  0.00
Modify  | 0.14091    | 0.14091    | 0.14091    |   0.0 |  0.97
Other   |            | 0.02618    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449941 ave      449941 max      449941 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449941
Ave neighs/atom = 112.48525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.401082066735, Press = -0.543767517338292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -17528.494     -17528.494     -17660.485     -17660.485      255.34646      255.34646      43870.714      43870.714      114.53096      114.53096    
     41000  -17531.461     -17531.461     -17661.322     -17661.322      251.22424      251.22424      43866.017      43866.017      224.1222       224.1222     
Loop time of 14.9665 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.773 ns/day, 4.157 hours/ns, 66.816 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.703     | 14.703     | 14.703     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068571   | 0.068571   | 0.068571   |   0.0 |  0.46
Output  | 3.6609e-05 | 3.6609e-05 | 3.6609e-05 |   0.0 |  0.00
Modify  | 0.14974    | 0.14974    | 0.14974    |   0.0 |  1.00
Other   |            | 0.04542    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450146 ave      450146 max      450146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450146
Ave neighs/atom = 112.5365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.385395820115, Press = 0.945618568703607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -17531.461     -17531.461     -17661.322     -17661.322      251.22424      251.22424      43866.017      43866.017      224.1222       224.1222     
     42000  -17533.949     -17533.949     -17663.574     -17663.574      250.76821      250.76821      43887.32       43887.32      -701.26659     -701.26659    
Loop time of 14.6075 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.915 ns/day, 4.058 hours/ns, 68.458 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.382     | 14.382     | 14.382     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047862   | 0.047862   | 0.047862   |   0.0 |  0.33
Output  | 6.0324e-05 | 6.0324e-05 | 6.0324e-05 |   0.0 |  0.00
Modify  | 0.14388    | 0.14388    | 0.14388    |   0.0 |  0.98
Other   |            | 0.03347    |            |       |  0.23

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450186 ave      450186 max      450186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450186
Ave neighs/atom = 112.5465
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.407429745549, Press = -0.406824905015959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -17533.949     -17533.949     -17663.574     -17663.574      250.76821      250.76821      43887.32       43887.32      -701.26659     -701.26659    
     43000  -17531.242     -17531.242     -17664.082     -17664.082      256.98656      256.98656      43834.052      43834.052      1452.6932      1452.6932    
Loop time of 15.0757 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.731 ns/day, 4.188 hours/ns, 66.332 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.823     | 14.823     | 14.823     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057509   | 0.057509   | 0.057509   |   0.0 |  0.38
Output  | 4.5756e-05 | 4.5756e-05 | 4.5756e-05 |   0.0 |  0.00
Modify  | 0.14951    | 0.14951    | 0.14951    |   0.0 |  0.99
Other   |            | 0.04526    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449925 ave      449925 max      449925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449925
Ave neighs/atom = 112.48125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.424988233697, Press = 0.745798188614167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -17531.242     -17531.242     -17664.082     -17664.082      256.98656      256.98656      43834.052      43834.052      1452.6932      1452.6932    
     44000  -17535.506     -17535.506     -17665.159     -17665.159      250.82413      250.82413      43941.738      43941.738     -2966.5079     -2966.5079    
Loop time of 16.1666 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.344 ns/day, 4.491 hours/ns, 61.856 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.875     | 15.875     | 15.875     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063009   | 0.063009   | 0.063009   |   0.0 |  0.39
Output  | 4.9904e-05 | 4.9904e-05 | 4.9904e-05 |   0.0 |  0.00
Modify  | 0.17998    | 0.17998    | 0.17998    |   0.0 |  1.11
Other   |            | 0.04882    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450111 ave      450111 max      450111 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450111
Ave neighs/atom = 112.52775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.387208953188, Press = -0.0143725324786453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -17535.506     -17535.506     -17665.159     -17665.159      250.82413      250.82413      43941.738      43941.738     -2966.5079     -2966.5079    
     45000  -17530.827     -17530.827     -17662.814     -17662.814      255.33836      255.33836      43823.653      43823.653      1845.849       1845.849     
Loop time of 15.9299 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.424 ns/day, 4.425 hours/ns, 62.775 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.674     | 15.674     | 15.674     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054858   | 0.054858   | 0.054858   |   0.0 |  0.34
Output  | 4.245e-05  | 4.245e-05  | 4.245e-05  |   0.0 |  0.00
Modify  | 0.15829    | 0.15829    | 0.15829    |   0.0 |  0.99
Other   |            | 0.0424     |            |       |  0.27

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449741 ave      449741 max      449741 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449741
Ave neighs/atom = 112.43525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.368529644303, Press = -0.0523492995523053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -17530.827     -17530.827     -17662.814     -17662.814      255.33836      255.33836      43823.653      43823.653      1845.849       1845.849     
     46000  -17533.144     -17533.144     -17664.466     -17664.466      254.0517       254.0517       43893.983      43893.983     -983.86909     -983.86909    
Loop time of 17.0356 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.072 ns/day, 4.732 hours/ns, 58.701 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.776     | 16.776     | 16.776     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055985   | 0.055985   | 0.055985   |   0.0 |  0.33
Output  | 5.4482e-05 | 5.4482e-05 | 5.4482e-05 |   0.0 |  0.00
Modify  | 0.15989    | 0.15989    | 0.15989    |   0.0 |  0.94
Other   |            | 0.04347    |            |       |  0.26

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450221 ave      450221 max      450221 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450221
Ave neighs/atom = 112.55525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.356439024404, Press = 0.696589698719054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -17533.144     -17533.144     -17664.466     -17664.466      254.0517       254.0517       43893.983      43893.983     -983.86909     -983.86909    
     47000  -17532.172     -17532.172     -17665.839     -17665.839      258.58924      258.58924      43870.351      43870.351     -59.719335     -59.719335    
Loop time of 14.7292 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.866 ns/day, 4.091 hours/ns, 67.892 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.477     | 14.477     | 14.477     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057669   | 0.057669   | 0.057669   |   0.0 |  0.39
Output  | 5.1587e-05 | 5.1587e-05 | 5.1587e-05 |   0.0 |  0.00
Modify  | 0.14969    | 0.14969    | 0.14969    |   0.0 |  1.02
Other   |            | 0.04522    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449919 ave      449919 max      449919 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449919
Ave neighs/atom = 112.47975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.387177717722, Press = -0.32548057011046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -17532.172     -17532.172     -17665.839     -17665.839      258.58924      258.58924      43870.351      43870.351     -59.719335     -59.719335    
     48000  -17526.311     -17526.311     -17659.106     -17659.106      256.90246      256.90246      43871.386      43871.386      139.38296      139.38296    
Loop time of 14.7293 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.866 ns/day, 4.091 hours/ns, 67.892 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.472     | 14.472     | 14.472     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05935    | 0.05935    | 0.05935    |   0.0 |  0.40
Output  | 4.237e-05  | 4.237e-05  | 4.237e-05  |   0.0 |  0.00
Modify  | 0.15128    | 0.15128    | 0.15128    |   0.0 |  1.03
Other   |            | 0.04661    |            |       |  0.32

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449873 ave      449873 max      449873 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449873
Ave neighs/atom = 112.46825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.402160629686, Press = 0.47303521023801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -17526.311     -17526.311     -17659.106     -17659.106      256.90246      256.90246      43871.386      43871.386      139.38296      139.38296    
     49000  -17534.608     -17534.608     -17665.736     -17665.736      253.67668      253.67668      43875.684      43875.684     -417.70014     -417.70014    
Loop time of 14.6872 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.883 ns/day, 4.080 hours/ns, 68.086 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.435     | 14.435     | 14.435     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057354   | 0.057354   | 0.057354   |   0.0 |  0.39
Output  | 4.3041e-05 | 4.3041e-05 | 4.3041e-05 |   0.0 |  0.00
Modify  | 0.14966    | 0.14966    | 0.14966    |   0.0 |  1.02
Other   |            | 0.04512    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450102 ave      450102 max      450102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450102
Ave neighs/atom = 112.5255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.425469043318, Press = -0.515865531747594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -17534.608     -17534.608     -17665.736     -17665.736      253.67668      253.67668      43875.684      43875.684     -417.70014     -417.70014    
     50000  -17531.687     -17531.687     -17664.07      -17664.07       256.10467      256.10467      43851.325      43851.325      744.64156      744.64156    
Loop time of 14.7488 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.858 ns/day, 4.097 hours/ns, 67.802 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.492     | 14.492     | 14.492     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059463   | 0.059463   | 0.059463   |   0.0 |  0.40
Output  | 5.4011e-05 | 5.4011e-05 | 5.4011e-05 |   0.0 |  0.00
Modify  | 0.15094    | 0.15094    | 0.15094    |   0.0 |  1.02
Other   |            | 0.04674    |            |       |  0.32

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449907 ave      449907 max      449907 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449907
Ave neighs/atom = 112.47675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.416815197595, Press = 1.16699439052236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -17531.687     -17531.687     -17664.07      -17664.07       256.10467      256.10467      43851.325      43851.325      744.64156      744.64156    
     51000  -17533.249     -17533.249     -17664.507     -17664.507      253.92638      253.92638      43900.086      43900.086     -1315.533      -1315.533     
Loop time of 14.6637 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.892 ns/day, 4.073 hours/ns, 68.196 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.414     | 14.414     | 14.414     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056933   | 0.056933   | 0.056933   |   0.0 |  0.39
Output  | 4.3592e-05 | 4.3592e-05 | 4.3592e-05 |   0.0 |  0.00
Modify  | 0.14929    | 0.14929    | 0.14929    |   0.0 |  1.02
Other   |            | 0.04369    |            |       |  0.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450019 ave      450019 max      450019 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450019
Ave neighs/atom = 112.50475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.377772248053, Press = -0.851325960439078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -17533.249     -17533.249     -17664.507     -17664.507      253.92638      253.92638      43900.086      43900.086     -1315.533      -1315.533     
     52000  -17534.14      -17534.14      -17666.844     -17666.844      256.72558      256.72558      43839.983      43839.983      1028.785       1028.785     
Loop time of 14.7097 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.874 ns/day, 4.086 hours/ns, 67.982 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.456     | 14.456     | 14.456     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057709   | 0.057709   | 0.057709   |   0.0 |  0.39
Output  | 4.3351e-05 | 4.3351e-05 | 4.3351e-05 |   0.0 |  0.00
Modify  | 0.15034    | 0.15034    | 0.15034    |   0.0 |  1.02
Other   |            | 0.04528    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449888 ave      449888 max      449888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449888
Ave neighs/atom = 112.472
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.359299377027, Press = 0.669279635459863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -17534.14      -17534.14      -17666.844     -17666.844      256.72558      256.72558      43839.983      43839.983      1028.785       1028.785     
     53000  -17531.097     -17531.097     -17662.439     -17662.439      254.08968      254.08968      43887.662      43887.662     -652.27219     -652.27219    
Loop time of 14.6961 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.879 ns/day, 4.082 hours/ns, 68.045 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.443     | 14.443     | 14.443     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057698   | 0.057698   | 0.057698   |   0.0 |  0.39
Output  | 4.3552e-05 | 4.3552e-05 | 4.3552e-05 |   0.0 |  0.00
Modify  | 0.14982    | 0.14982    | 0.14982    |   0.0 |  1.02
Other   |            | 0.04519    |            |       |  0.31

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450026 ave      450026 max      450026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450026
Ave neighs/atom = 112.5065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43870.812457943

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0