# 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 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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/MO_110119204723_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8494.3364     -8494.3364     -8580.4194     -8580.4194      333.15         333.15         23483.233      23483.233      3915.4338      3915.4338    
      1000  -8403.4984     -8403.4984     -8486.2159     -8486.2159      320.12518      320.12518      23777.383      23777.383     -749.85518     -749.85518    
Loop time of 386.618 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.223 ns/day, 107.394 hours/ns, 2.587 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.1      | 386.1      | 386.1      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098339   | 0.098339   | 0.098339   |   0.0 |  0.03
Output  | 0.00024248 | 0.00024248 | 0.00024248 |   0.0 |  0.00
Modify  | 0.35412    | 0.35412    | 0.35412    |   0.0 |  0.09
Other   |            | 0.06021    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8403.4984     -8403.4984     -8486.2159     -8486.2159      320.12518      320.12518      23777.383      23777.383     -749.85518     -749.85518    
      2000  -8404.4487     -8404.4487     -8490.2147     -8490.2147      331.92321      331.92321      23790.525      23790.525     -2120.9369     -2120.9369    
Loop time of 403.614 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.115 hours/ns, 2.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.08     | 403.08     | 403.08     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10039    | 0.10039    | 0.10039    |   0.0 |  0.02
Output  | 0.00024707 | 0.00024707 | 0.00024707 |   0.0 |  0.00
Modify  | 0.37564    | 0.37564    | 0.37564    |   0.0 |  0.09
Other   |            | 0.0615     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224454 ave      224454 max      224454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224454
Ave neighs/atom = 112.227
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8404.4487     -8404.4487     -8490.2147     -8490.2147      331.92321      331.92321      23790.525      23790.525     -2120.9369     -2120.9369    
      3000  -8405.3518     -8405.3518     -8485.8041     -8485.8041      311.35867      311.35867      23736.038      23736.038      2212.4344      2212.4344    
Loop time of 402.206 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.724 hours/ns, 2.486 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.68     | 401.68     | 401.68     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10035    | 0.10035    | 0.10035    |   0.0 |  0.02
Output  | 0.00024691 | 0.00024691 | 0.00024691 |   0.0 |  0.00
Modify  | 0.36846    | 0.36846    | 0.36846    |   0.0 |  0.09
Other   |            | 0.06094    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224314 ave      224314 max      224314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224314
Ave neighs/atom = 112.157
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8405.3518     -8405.3518     -8485.8041     -8485.8041      311.35867      311.35867      23736.038      23736.038      2212.4344      2212.4344    
      4000  -8403.5435     -8403.5435     -8490.1228     -8490.1228      335.07069      335.07069      23736.47       23736.47       1629.6526      1629.6526    
Loop time of 405.814 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.726 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.28     | 405.28     | 405.28     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10074    | 0.10074    | 0.10074    |   0.0 |  0.02
Output  | 0.00026038 | 0.00026038 | 0.00026038 |   0.0 |  0.00
Modify  | 0.3755     | 0.3755     | 0.3755     |   0.0 |  0.09
Other   |            | 0.06126    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224498 ave      224498 max      224498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224498
Ave neighs/atom = 112.249
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8403.5435     -8403.5435     -8490.1228     -8490.1228      335.07069      335.07069      23736.47       23736.47       1629.6526      1629.6526    
      5000  -8405.4635     -8405.4635     -8492.4819     -8492.4819      336.77035      336.77035      23778.041      23778.041     -1464.348      -1464.348     
Loop time of 408.147 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.374 hours/ns, 2.450 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.6      | 407.6      | 407.6      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10082    | 0.10082    | 0.10082    |   0.0 |  0.02
Output  | 0.00020784 | 0.00020784 | 0.00020784 |   0.0 |  0.00
Modify  | 0.38175    | 0.38175    | 0.38175    |   0.0 |  0.09
Other   |            | 0.06298    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224424 ave      224424 max      224424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224424
Ave neighs/atom = 112.212
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 = 332.212712516629, Press = -193.202614411324
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8405.4635     -8405.4635     -8492.4819     -8492.4819      336.77035      336.77035      23778.041      23778.041     -1464.348      -1464.348     
      6000  -8402.8836     -8402.8836     -8493.2524     -8493.2524      349.73656      349.73656      23769.355      23769.355     -911.59349     -911.59349    
Loop time of 405.892 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.748 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.33     | 405.33     | 405.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10105    | 0.10105    | 0.10105    |   0.0 |  0.02
Output  | 0.00016564 | 0.00016564 | 0.00016564 |   0.0 |  0.00
Modify  | 0.39506    | 0.39506    | 0.39506    |   0.0 |  0.10
Other   |            | 0.06175    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224258 ave      224258 max      224258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224258
Ave neighs/atom = 112.129
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 = 331.881458734687, Press = 15.2535920744104
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8402.8836     -8402.8836     -8493.2524     -8493.2524      349.73656      349.73656      23769.355      23769.355     -911.59349     -911.59349    
      7000  -8407.156      -8407.156      -8492.2959     -8492.2959      329.50001      329.50001      23749.572      23749.572      466.84432      466.84432    
Loop time of 403.96 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.211 hours/ns, 2.475 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.4      | 403.4      | 403.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10053    | 0.10053    | 0.10053    |   0.0 |  0.02
Output  | 0.00016465 | 0.00016465 | 0.00016465 |   0.0 |  0.00
Modify  | 0.39546    | 0.39546    | 0.39546    |   0.0 |  0.10
Other   |            | 0.06179    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224284 ave      224284 max      224284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224284
Ave neighs/atom = 112.142
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 = 332.545866193984, Press = 20.9379750746794
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8407.156      -8407.156      -8492.2959     -8492.2959      329.50001      329.50001      23749.572      23749.572      466.84432      466.84432    
      8000  -8402.9807     -8402.9807     -8490.2896     -8490.2896      337.89441      337.89441      23724.84       23724.84       2617.0634      2617.0634    
Loop time of 404.237 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.288 hours/ns, 2.474 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.68     | 403.68     | 403.68     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10108    | 0.10108    | 0.10108    |   0.0 |  0.03
Output  | 0.00016455 | 0.00016455 | 0.00016455 |   0.0 |  0.00
Modify  | 0.3983     | 0.3983     | 0.3983     |   0.0 |  0.10
Other   |            | 0.06225    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224364 ave      224364 max      224364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224364
Ave neighs/atom = 112.182
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 = 332.521783978477, Press = -17.0805103313978
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8402.9807     -8402.9807     -8490.2896     -8490.2896      337.89441      337.89441      23724.84       23724.84       2617.0634      2617.0634    
      9000  -8405.773      -8405.773      -8489.7825     -8489.7825      325.12563      325.12563      23787.175      23787.175     -1841.1783     -1841.1783    
Loop time of 406.191 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.831 hours/ns, 2.462 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.63     | 405.63     | 405.63     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10085    | 0.10085    | 0.10085    |   0.0 |  0.02
Output  | 0.00020073 | 0.00020073 | 0.00020073 |   0.0 |  0.00
Modify  | 0.3975     | 0.3975     | 0.3975     |   0.0 |  0.10
Other   |            | 0.0617     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224392 ave      224392 max      224392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224392
Ave neighs/atom = 112.196
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 = 331.930139447506, Press = -17.2094948301438
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8405.773      -8405.773      -8489.7825     -8489.7825      325.12563      325.12563      23787.175      23787.175     -1841.1783     -1841.1783    
     10000  -8405.9573     -8405.9573     -8490.0054     -8490.0054      325.27495      325.27495      23780.961      23780.961     -1520.1496     -1520.1496    
Loop time of 406.655 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 112.960 hours/ns, 2.459 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.09     | 406.09     | 406.09     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10197    | 0.10197    | 0.10197    |   0.0 |  0.03
Output  | 0.00016536 | 0.00016536 | 0.00016536 |   0.0 |  0.00
Modify  | 0.40042    | 0.40042    | 0.40042    |   0.0 |  0.10
Other   |            | 0.06265    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224334 ave      224334 max      224334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224334
Ave neighs/atom = 112.167
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 = 331.9523102404, Press = 10.4163431162765
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8405.9573     -8405.9573     -8490.0054     -8490.0054      325.27495      325.27495      23780.961      23780.961     -1520.1496     -1520.1496    
     11000  -8402.1891     -8402.1891     -8490.0742     -8490.0742      340.12436      340.12436      23749.17       23749.17       918.09504      918.09504    
Loop time of 405.855 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.738 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.29     | 405.29     | 405.29     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10124    | 0.10124    | 0.10124    |   0.0 |  0.02
Output  | 0.00016727 | 0.00016727 | 0.00016727 |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.10
Other   |            | 0.0622     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224356 ave      224356 max      224356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224356
Ave neighs/atom = 112.178
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 = 332.086858070666, Press = 4.66826562461857
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8402.1891     -8402.1891     -8490.0742     -8490.0742      340.12436      340.12436      23749.17       23749.17       918.09504      918.09504    
     12000  -8405.7949     -8405.7949     -8490.0581     -8490.0581      326.10723      326.10723      23752.845      23752.845      519.58588      519.58588    
Loop time of 410.788 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.108 hours/ns, 2.434 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 410.21     | 410.21     | 410.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10245    | 0.10245    | 0.10245    |   0.0 |  0.02
Output  | 0.0002067  | 0.0002067  | 0.0002067  |   0.0 |  0.00
Modify  | 0.40731    | 0.40731    | 0.40731    |   0.0 |  0.10
Other   |            | 0.06299    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224346 ave      224346 max      224346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224346
Ave neighs/atom = 112.173
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 = 331.865809617121, Press = -1.53207581955474
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8405.7949     -8405.7949     -8490.0581     -8490.0581      326.10723      326.10723      23752.845      23752.845      519.58588      519.58588    
     13000  -8403.7545     -8403.7545     -8489.2367     -8489.2367      330.82505      330.82505      23764.484      23764.484     -70.339992     -70.339992    
Loop time of 403.551 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.098 hours/ns, 2.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.99     | 402.99     | 402.99     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10219    | 0.10219    | 0.10219    |   0.0 |  0.03
Output  | 0.00019752 | 0.00019752 | 0.00019752 |   0.0 |  0.00
Modify  | 0.3969     | 0.3969     | 0.3969     |   0.0 |  0.10
Other   |            | 0.0614     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224340 ave      224340 max      224340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224340
Ave neighs/atom = 112.17
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 = 332.051431785344, Press = -1.14538378643601
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8403.7545     -8403.7545     -8489.2367     -8489.2367      330.82505      330.82505      23764.484      23764.484     -70.339992     -70.339992    
     14000  -8399.6389     -8399.6389     -8487.1056     -8487.1056      338.50508      338.50508      23775.92       23775.92      -462.31077     -462.31077    
Loop time of 404.812 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.448 hours/ns, 2.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.25     | 404.25     | 404.25     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10048    | 0.10048    | 0.10048    |   0.0 |  0.02
Output  | 0.00020834 | 0.00020834 | 0.00020834 |   0.0 |  0.00
Modify  | 0.39703    | 0.39703    | 0.39703    |   0.0 |  0.10
Other   |            | 0.0619     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224366 ave      224366 max      224366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224366
Ave neighs/atom = 112.183
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 = 332.298346933895, Press = -1.39654847206892
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8399.6389     -8399.6389     -8487.1056     -8487.1056      338.50508      338.50508      23775.92       23775.92      -462.31077     -462.31077    
     15000  -8405.38       -8405.38       -8491.9409     -8491.9409      334.99988      334.99988      23762.623      23762.623     -356.94249     -356.94249    
Loop time of 407.357 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.155 hours/ns, 2.455 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.8      | 406.8      | 406.8      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10079    | 0.10079    | 0.10079    |   0.0 |  0.02
Output  | 0.00016479 | 0.00016479 | 0.00016479 |   0.0 |  0.00
Modify  | 0.39603    | 0.39603    | 0.39603    |   0.0 |  0.10
Other   |            | 0.06183    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224442 ave      224442 max      224442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224442
Ave neighs/atom = 112.221
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 = 332.652254592693, Press = 0.468545142137264
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8405.38       -8405.38       -8491.9409     -8491.9409      334.99988      334.99988      23762.623      23762.623     -356.94249     -356.94249    
     16000  -8399.3666     -8399.3666     -8486.803      -8486.803       338.38809      338.38809      23758.469      23758.469      791.05856      791.05856    
Loop time of 408.596 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.499 hours/ns, 2.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.03     | 408.03     | 408.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10192    | 0.10192    | 0.10192    |   0.0 |  0.02
Output  | 0.00016511 | 0.00016511 | 0.00016511 |   0.0 |  0.00
Modify  | 0.40122    | 0.40122    | 0.40122    |   0.0 |  0.10
Other   |            | 0.06178    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224342 ave      224342 max      224342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224342
Ave neighs/atom = 112.171
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 = 332.894866735736, Press = -0.365557372650279
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8399.3666     -8399.3666     -8486.803      -8486.803       338.38809      338.38809      23758.469      23758.469      791.05856      791.05856    
     17000  -8404.6099     -8404.6099     -8489.051      -8489.051       326.79574      326.79574      23758.49       23758.49       327.41824      327.41824    
Loop time of 402.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.839 hours/ns, 2.484 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.06     | 402.06     | 402.06     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10093    | 0.10093    | 0.10093    |   0.0 |  0.03
Output  | 0.0001658  | 0.0001658  | 0.0001658  |   0.0 |  0.00
Modify  | 0.39583    | 0.39583    | 0.39583    |   0.0 |  0.10
Other   |            | 0.06172    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224448 ave      224448 max      224448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224448
Ave neighs/atom = 112.224
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 = 333.046836235439, Press = -2.90974247492331
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8404.6099     -8404.6099     -8489.051      -8489.051       326.79574      326.79574      23758.49       23758.49       327.41824      327.41824    
     18000  -8403.3675     -8403.3675     -8488.893      -8488.893       330.99225      330.99225      23788.011      23788.011     -1624.0461     -1624.0461    
Loop time of 406.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.859 hours/ns, 2.461 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.73     | 405.73     | 405.73     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10085    | 0.10085    | 0.10085    |   0.0 |  0.02
Output  | 0.00016459 | 0.00016459 | 0.00016459 |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.10
Other   |            | 0.06264    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224348 ave      224348 max      224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.174
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 = 333.043974312079, Press = -1.76702296697203
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8403.3675     -8403.3675     -8488.893      -8488.893       330.99225      330.99225      23788.011      23788.011     -1624.0461     -1624.0461    
     19000  -8403.0794     -8403.0794     -8490.9072     -8490.9072      339.90257      339.90257      23765.83       23765.83      -308.33429     -308.33429    
Loop time of 406.803 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.001 hours/ns, 2.458 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.24     | 406.24     | 406.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10225    | 0.10225    | 0.10225    |   0.0 |  0.03
Output  | 0.00016664 | 0.00016664 | 0.00016664 |   0.0 |  0.00
Modify  | 0.39969    | 0.39969    | 0.39969    |   0.0 |  0.10
Other   |            | 0.06262    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224302 ave      224302 max      224302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224302
Ave neighs/atom = 112.151
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 = 333.297542446242, Press = 5.29856449810501
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8403.0794     -8403.0794     -8490.9072     -8490.9072      339.90257      339.90257      23765.83       23765.83      -308.33429     -308.33429    
     20000  -8405.1699     -8405.1699     -8490.8897     -8490.8897      331.74418      331.74418      23711.572      23711.572      3443.5259      3443.5259    
Loop time of 404.736 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.427 hours/ns, 2.471 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.18     | 404.18     | 404.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10054    | 0.10054    | 0.10054    |   0.0 |  0.02
Output  | 0.00022336 | 0.00022336 | 0.00022336 |   0.0 |  0.00
Modify  | 0.39461    | 0.39461    | 0.39461    |   0.0 |  0.10
Other   |            | 0.06178    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224272 ave      224272 max      224272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224272
Ave neighs/atom = 112.136
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 = 333.331159753672, Press = -1.39475029158302
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8405.1699     -8405.1699     -8490.8897     -8490.8897      331.74418      331.74418      23711.572      23711.572      3443.5259      3443.5259    
     21000  -8401.1879     -8401.1879     -8489.2523     -8489.2523      340.81823      340.81823      23789.7        23789.7       -1649.7733     -1649.7733    
Loop time of 404.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.451 hours/ns, 2.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.26     | 404.26     | 404.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10107    | 0.10107    | 0.10107    |   0.0 |  0.02
Output  | 0.00016499 | 0.00016499 | 0.00016499 |   0.0 |  0.00
Modify  | 0.39585    | 0.39585    | 0.39585    |   0.0 |  0.10
Other   |            | 0.06242    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224354 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.177
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 = 333.543834071028, Press = -3.67582869586967
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8401.1879     -8401.1879     -8489.2523     -8489.2523      340.81823      340.81823      23789.7        23789.7       -1649.7733     -1649.7733    
     22000  -8402.0871     -8402.0871     -8489.6724     -8489.6724      338.96419      338.96419      23791.167      23791.167     -1980.971      -1980.971     
Loop time of 402.488 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.802 hours/ns, 2.485 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.93     | 401.93     | 401.93     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.02
Output  | 0.00020863 | 0.00020863 | 0.00020863 |   0.0 |  0.00
Modify  | 0.39314    | 0.39314    | 0.39314    |   0.0 |  0.10
Other   |            | 0.06137    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224364 ave      224364 max      224364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224364
Ave neighs/atom = 112.182
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 = 333.59135968895, Press = 1.9454669488543
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8402.0871     -8402.0871     -8489.6724     -8489.6724      338.96419      338.96419      23791.167      23791.167     -1980.971      -1980.971     
     23000  -8403.5802     -8403.5802     -8488.0256     -8488.0256      326.81226      326.81226      23729.01       23729.01       2659.1448      2659.1448    
Loop time of 396.989 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.218 ns/day, 110.275 hours/ns, 2.519 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.44     | 396.44     | 396.44     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099474   | 0.099474   | 0.099474   |   0.0 |  0.03
Output  | 0.00016388 | 0.00016388 | 0.00016388 |   0.0 |  0.00
Modify  | 0.38456    | 0.38456    | 0.38456    |   0.0 |  0.10
Other   |            | 0.061      |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224340 ave      224340 max      224340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224340
Ave neighs/atom = 112.17
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 = 333.448447544921, Press = 2.20871674349124
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8403.5802     -8403.5802     -8488.0256     -8488.0256      326.81226      326.81226      23729.01       23729.01       2659.1448      2659.1448    
     24000  -8405.4878     -8405.4878     -8491.1721     -8491.1721      331.60704      331.60704      23752.827      23752.827      359.74254      359.74254    
Loop time of 402.278 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.744 hours/ns, 2.486 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.73     | 401.73     | 401.73     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10036    | 0.10036    | 0.10036    |   0.0 |  0.02
Output  | 0.00016364 | 0.00016364 | 0.00016364 |   0.0 |  0.00
Modify  | 0.38997    | 0.38997    | 0.38997    |   0.0 |  0.10
Other   |            | 0.06153    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224354 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.177
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 = 333.361585072151, Press = -4.23951139974526
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8405.4878     -8405.4878     -8491.1721     -8491.1721      331.60704      331.60704      23752.827      23752.827      359.74254      359.74254    
     25000  -8406.129      -8406.129      -8491.001      -8491.001       328.46357      328.46357      23781.626      23781.626     -1621.4967     -1621.4967    
Loop time of 403.875 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.187 hours/ns, 2.476 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.32     | 403.32     | 403.32     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10061    | 0.10061    | 0.10061    |   0.0 |  0.02
Output  | 0.00016512 | 0.00016512 | 0.00016512 |   0.0 |  0.00
Modify  | 0.3951     | 0.3951     | 0.3951     |   0.0 |  0.10
Other   |            | 0.06207    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224404 ave      224404 max      224404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224404
Ave neighs/atom = 112.202
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 = 333.160860073273, Press = -0.508987650645809
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8406.129      -8406.129      -8491.001      -8491.001       328.46357      328.46357      23781.626      23781.626     -1621.4967     -1621.4967    
     26000  -8403.7169     -8403.7169     -8492.3145     -8492.3145      342.88202      342.88202      23756.189      23756.189      92.58225       92.58225     
Loop time of 405.889 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.747 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.33     | 405.33     | 405.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10166    | 0.10166    | 0.10166    |   0.0 |  0.03
Output  | 0.00016625 | 0.00016625 | 0.00016625 |   0.0 |  0.00
Modify  | 0.39761    | 0.39761    | 0.39761    |   0.0 |  0.10
Other   |            | 0.06146    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224288 ave      224288 max      224288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224288
Ave neighs/atom = 112.144
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 = 333.108339643934, Press = 1.06811295939503
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8403.7169     -8403.7169     -8492.3145     -8492.3145      342.88202      342.88202      23756.189      23756.189      92.58225       92.58225     
     27000  -8401.6802     -8401.6802     -8487.5934     -8487.5934      332.49285      332.49285      23757.79       23757.79       814.25051      814.25051    
Loop time of 406.573 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.937 hours/ns, 2.460 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.01     | 406.01     | 406.01     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10094    | 0.10094    | 0.10094    |   0.0 |  0.02
Output  | 0.00016543 | 0.00016543 | 0.00016543 |   0.0 |  0.00
Modify  | 0.39731    | 0.39731    | 0.39731    |   0.0 |  0.10
Other   |            | 0.06246    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224344 ave      224344 max      224344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224344
Ave neighs/atom = 112.172
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 = 332.997448735929, Press = -0.704869594234461
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8401.6802     -8401.6802     -8487.5934     -8487.5934      332.49285      332.49285      23757.79       23757.79       814.25051      814.25051    
     28000  -8404.9276     -8404.9276     -8490.4375     -8490.4375      330.93213      330.93213      23777.321      23777.321     -1104.0916     -1104.0916    
Loop time of 409.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.777 hours/ns, 2.441 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.03     | 409.03     | 409.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10227    | 0.10227    | 0.10227    |   0.0 |  0.02
Output  | 0.00016518 | 0.00016518 | 0.00016518 |   0.0 |  0.00
Modify  | 0.40415    | 0.40415    | 0.40415    |   0.0 |  0.10
Other   |            | 0.06249    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224396 ave      224396 max      224396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224396
Ave neighs/atom = 112.198
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 = 333.078162108486, Press = -2.49690999090805
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8404.9276     -8404.9276     -8490.4375     -8490.4375      330.93213      330.93213      23777.321      23777.321     -1104.0916     -1104.0916    
     29000  -8399.9993     -8399.9993     -8488.5673     -8488.5673      342.76746      342.76746      23788.602      23788.602     -1531.882      -1531.882     
Loop time of 402.418 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.783 hours/ns, 2.485 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.86     | 401.86     | 401.86     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10115    | 0.10115    | 0.10115    |   0.0 |  0.03
Output  | 0.0002047  | 0.0002047  | 0.0002047  |   0.0 |  0.00
Modify  | 0.39398    | 0.39398    | 0.39398    |   0.0 |  0.10
Other   |            | 0.06161    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224358 ave      224358 max      224358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224358
Ave neighs/atom = 112.179
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 = 333.2119340555, Press = 1.64987117053229
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8399.9993     -8399.9993     -8488.5673     -8488.5673      342.76746      342.76746      23788.602      23788.602     -1531.882      -1531.882     
     30000  -8402.4554     -8402.4554     -8491.3184     -8491.3184      343.90913      343.90913      23721.797      23721.797      2747.2124      2747.2124    
Loop time of 399.589 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 110.997 hours/ns, 2.503 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.04     | 399.04     | 399.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099258   | 0.099258   | 0.099258   |   0.0 |  0.02
Output  | 0.00016398 | 0.00016398 | 0.00016398 |   0.0 |  0.00
Modify  | 0.3883     | 0.3883     | 0.3883     |   0.0 |  0.10
Other   |            | 0.0611     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224326 ave      224326 max      224326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224326
Ave neighs/atom = 112.163
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 = 333.214117850028, Press = 0.631039138827845
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8402.4554     -8402.4554     -8491.3184     -8491.3184      343.90913      343.90913      23721.797      23721.797      2747.2124      2747.2124    
     31000  -8406.3805     -8406.3805     -8492.6495     -8492.6495      333.87003      333.87003      23758.856      23758.856     -132.54919     -132.54919    
Loop time of 398.423 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.217 ns/day, 110.673 hours/ns, 2.510 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 397.88     | 397.88     | 397.88     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098627   | 0.098627   | 0.098627   |   0.0 |  0.02
Output  | 0.0001662  | 0.0001662  | 0.0001662  |   0.0 |  0.00
Modify  | 0.3842     | 0.3842     | 0.3842     |   0.0 |  0.10
Other   |            | 0.06108    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224348 ave      224348 max      224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.174
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 = 333.255727908857, Press = -3.59050869552259
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8406.3805     -8406.3805     -8492.6495     -8492.6495      333.87003      333.87003      23758.856      23758.856     -132.54919     -132.54919    
     32000  -8400.0738     -8400.0738     -8486.6091     -8486.6091      334.90051      334.90051      23788.46       23788.46      -1182.7507     -1182.7507    
Loop time of 403.076 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 111.966 hours/ns, 2.481 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.52     | 402.52     | 402.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099354   | 0.099354   | 0.099354   |   0.0 |  0.02
Output  | 0.00016581 | 0.00016581 | 0.00016581 |   0.0 |  0.00
Modify  | 0.39163    | 0.39163    | 0.39163    |   0.0 |  0.10
Other   |            | 0.06197    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224332 ave      224332 max      224332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224332
Ave neighs/atom = 112.166
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23761.380735157

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0