# 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 2.459976688027382*${_u_distance}
variable latticeconst_converted equal 2.459976688027382*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.45997668802738
Lattice spacing in x,y,z = 2.4599767 2.4599767 2.4599767
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767)
  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 (24.599767 24.599767 24.599767)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 14886.5127798101    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*1*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 14886.5127798101*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 14886.5127798101 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/MO_677328661525_000#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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -25292.289     -25292.289     -25357.701     -25357.701      253.15         253.15         14886.513      14886.513      4693.3631      4693.3631    
      1000  -25227.618     -25227.618     -25291.886     -25291.886      248.72378      248.72378      14955.477      14955.477     -9531.4221     -9531.4221    
Loop time of 73.4054 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.177 ns/day, 20.390 hours/ns, 13.623 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.289     | 73.289     | 73.289     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025183   | 0.025183   | 0.025183   |   0.0 |  0.03
Output  | 0.00017433 | 0.00017433 | 0.00017433 |   0.0 |  0.00
Modify  | 0.083895   | 0.083895   | 0.083895   |   0.0 |  0.11
Other   |            | 0.00761    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       516000 ave      516000 max      516000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516000
Ave neighs/atom = 258
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -25227.618     -25227.618     -25291.886     -25291.886      248.72378      248.72378      14955.477      14955.477     -9531.4221     -9531.4221    
      2000  -25224.211     -25224.211     -25292.047     -25292.047      262.5311       262.5311       14948.19       14948.19      -5652.9022     -5652.9022    
Loop time of 96.3813 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.069     | 96.069     | 96.069     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025121   | 0.025121   | 0.025121   |   0.0 |  0.03
Output  | 9.1372e-05 | 9.1372e-05 | 9.1372e-05 |   0.0 |  0.00
Modify  | 0.21966    | 0.21966    | 0.21966    |   0.0 |  0.23
Other   |            | 0.06736    |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515980 ave      515980 max      515980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515980
Ave neighs/atom = 257.99
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -25224.211     -25224.211     -25292.047     -25292.047      262.5311       262.5311       14948.19       14948.19      -5652.9022     -5652.9022    
      3000  -25228.712     -25228.712     -25291.785     -25291.785      244.09982      244.09982      14938.477      14938.477     -1232.4221     -1232.4221    
Loop time of 72.6976 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.188 ns/day, 20.194 hours/ns, 13.756 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.538     | 72.538     | 72.538     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046162   | 0.046162   | 0.046162   |   0.0 |  0.06
Output  | 6.8328e-05 | 6.8328e-05 | 6.8328e-05 |   0.0 |  0.00
Modify  | 0.1058     | 0.1058     | 0.1058     |   0.0 |  0.15
Other   |            | 0.007396   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515980 ave      515980 max      515980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515980
Ave neighs/atom = 257.99
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -25228.712     -25228.712     -25291.785     -25291.785      244.09982      244.09982      14938.477      14938.477     -1232.4221     -1232.4221    
      4000  -25224.445     -25224.445     -25290.57      -25290.57       255.91154      255.91154      14934.199      14934.199      1384.6579      1384.6579    
Loop time of 67.6859 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.276 ns/day, 18.802 hours/ns, 14.774 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.559     | 67.559     | 67.559     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046015   | 0.046015   | 0.046015   |   0.0 |  0.07
Output  | 8.6783e-05 | 8.6783e-05 | 8.6783e-05 |   0.0 |  0.00
Modify  | 0.073516   | 0.073516   | 0.073516   |   0.0 |  0.11
Other   |            | 0.007643   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515978 ave      515978 max      515978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515978
Ave neighs/atom = 257.989
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -25224.445     -25224.445     -25290.57      -25290.57       255.91154      255.91154      14934.199      14934.199      1384.6579      1384.6579    
      5000  -25227.947     -25227.947     -25291.975     -25291.975      247.79461      247.79461      14915.502      14915.502      9715.6329      9715.6329    
Loop time of 58.9795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.465 ns/day, 16.383 hours/ns, 16.955 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.861     | 58.861     | 58.861     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024989   | 0.024989   | 0.024989   |   0.0 |  0.04
Output  | 7.3148e-05 | 7.3148e-05 | 7.3148e-05 |   0.0 |  0.00
Modify  | 0.085987   | 0.085987   | 0.085987   |   0.0 |  0.15
Other   |            | 0.007629   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515988 ave      515988 max      515988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515988
Ave neighs/atom = 257.994
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 = 248.731988477222, Press = 804.547155270162
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -25227.947     -25227.947     -25291.975     -25291.975      247.79461      247.79461      14915.502      14915.502      9715.6329      9715.6329    
      6000  -25228.026     -25228.026     -25290.556     -25290.556      241.99688      241.99688      14920.74       14920.74       7517.0677      7517.0677    
Loop time of 72.0323 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.199 ns/day, 20.009 hours/ns, 13.883 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.803     | 71.803     | 71.803     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045509   | 0.045509   | 0.045509   |   0.0 |  0.06
Output  | 6.4701e-05 | 6.4701e-05 | 6.4701e-05 |   0.0 |  0.00
Modify  | 0.17666    | 0.17666    | 0.17666    |   0.0 |  0.25
Other   |            | 0.007393   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515992 ave      515992 max      515992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515992
Ave neighs/atom = 257.996
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 = 253.496785660434, Press = 42.2322624267796
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -25228.026     -25228.026     -25290.556     -25290.556      241.99688      241.99688      14920.74       14920.74       7517.0677      7517.0677    
      7000  -25226.069     -25226.069     -25291.256     -25291.256      252.27829      252.27829      14933.847      14933.847      1171.6136      1171.6136    
Loop time of 66.5258 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.299 ns/day, 18.479 hours/ns, 15.032 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.395     | 66.395     | 66.395     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024726   | 0.024726   | 0.024726   |   0.0 |  0.04
Output  | 0.0001946  | 0.0001946  | 0.0001946  |   0.0 |  0.00
Modify  | 0.098308   | 0.098308   | 0.098308   |   0.0 |  0.15
Other   |            | 0.007419   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515990 ave      515990 max      515990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515990
Ave neighs/atom = 257.995
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 = 252.519102936254, Press = -10.9535649680931
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -25226.069     -25226.069     -25291.256     -25291.256      252.27829      252.27829      14933.847      14933.847      1171.6136      1171.6136    
      8000  -25230.192     -25230.192     -25294.489     -25294.489      248.83764      248.83764      14941.236      14941.236     -2826.6103     -2826.6103    
Loop time of 74.4365 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.161 ns/day, 20.677 hours/ns, 13.434 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.293     | 74.293     | 74.293     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024937   | 0.024937   | 0.024937   |   0.0 |  0.03
Output  | 6.5362e-05 | 6.5362e-05 | 6.5362e-05 |   0.0 |  0.00
Modify  | 0.11085    | 0.11085    | 0.11085    |   0.0 |  0.15
Other   |            | 0.007631   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515982 ave      515982 max      515982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515982
Ave neighs/atom = 257.991
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 = 252.410700580606, Press = 21.757536406887
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -25230.192     -25230.192     -25294.489     -25294.489      248.83764      248.83764      14941.236      14941.236     -2826.6103     -2826.6103    
      9000  -25224.627     -25224.627     -25289.669     -25289.669      251.71729      251.71729      14925.676      14925.676      5784.4303      5784.4303    
Loop time of 75.433 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.145 ns/day, 20.954 hours/ns, 13.257 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.244     | 75.244     | 75.244     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048615   | 0.048615   | 0.048615   |   0.0 |  0.06
Output  | 6.2918e-05 | 6.2918e-05 | 6.2918e-05 |   0.0 |  0.00
Modify  | 0.11697    | 0.11697    | 0.11697    |   0.0 |  0.16
Other   |            | 0.02361    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515972 ave      515972 max      515972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515972
Ave neighs/atom = 257.986
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 = 252.320148876806, Press = 21.6067189846545
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -25224.627     -25224.627     -25289.669     -25289.669      251.71729      251.71729      14925.676      14925.676      5784.4303      5784.4303    
     10000  -25226.967     -25226.967     -25292.771     -25292.771      254.66719      254.66719      14929.736      14929.736      3224.6272      3224.6272    
Loop time of 72.251 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.196 ns/day, 20.070 hours/ns, 13.841 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.128     | 72.128     | 72.128     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025965   | 0.025965   | 0.025965   |   0.0 |  0.04
Output  | 8.6092e-05 | 8.6092e-05 | 8.6092e-05 |   0.0 |  0.00
Modify  | 0.088628   | 0.088628   | 0.088628   |   0.0 |  0.12
Other   |            | 0.007998   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515988 ave      515988 max      515988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515988
Ave neighs/atom = 257.994
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 = 252.680889995281, Press = -2.87832187787393
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -25226.967     -25226.967     -25292.771     -25292.771      254.66719      254.66719      14929.736      14929.736      3224.6272      3224.6272    
     11000  -25224.311     -25224.311     -25290.41      -25290.41       255.80751      255.80751      14937.677      14937.677     -148.43014     -148.43014    
Loop time of 65.2487 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.324 ns/day, 18.125 hours/ns, 15.326 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.088     | 65.088     | 65.088     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048586   | 0.048586   | 0.048586   |   0.0 |  0.07
Output  | 7.7275e-05 | 7.7275e-05 | 7.7275e-05 |   0.0 |  0.00
Modify  | 0.10259    | 0.10259    | 0.10259    |   0.0 |  0.16
Other   |            | 0.009563   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515982 ave      515982 max      515982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515982
Ave neighs/atom = 257.991
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 = 253.032870398407, Press = -5.11186859402522
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -25224.311     -25224.311     -25290.41      -25290.41       255.80751      255.80751      14937.677      14937.677     -148.43014     -148.43014    
     12000  -25228.789     -25228.789     -25292.687     -25292.687      247.29286      247.29286      14944.949      14944.949     -4861.4159     -4861.4159    
Loop time of 57.4265 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.505 ns/day, 15.952 hours/ns, 17.414 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.265     | 57.265     | 57.265     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039281   | 0.039281   | 0.039281   |   0.0 |  0.07
Output  | 8.1343e-05 | 8.1343e-05 | 8.1343e-05 |   0.0 |  0.00
Modify  | 0.10207    | 0.10207    | 0.10207    |   0.0 |  0.18
Other   |            | 0.01986    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515976 ave      515976 max      515976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515976
Ave neighs/atom = 257.988
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 = 252.982049395164, Press = -2.67442111522541
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -25228.789     -25228.789     -25292.687     -25292.687      247.29286      247.29286      14944.949      14944.949     -4861.4159     -4861.4159    
     13000  -25225.205     -25225.205     -25291.473     -25291.473      256.46344      256.46344      14944.231      14944.231     -4027.0981     -4027.0981    
Loop time of 55.6734 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.552 ns/day, 15.465 hours/ns, 17.962 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.544     | 55.544     | 55.544     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028631   | 0.028631   | 0.028631   |   0.0 |  0.05
Output  | 0.00029652 | 0.00029652 | 0.00029652 |   0.0 |  0.00
Modify  | 0.079974   | 0.079974   | 0.079974   |   0.0 |  0.14
Other   |            | 0.02053    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515984 ave      515984 max      515984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515984
Ave neighs/atom = 257.992
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 = 252.939080378668, Press = 1.84969047937462
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -25225.205     -25225.205     -25291.473     -25291.473      256.46344      256.46344      14944.231      14944.231     -4027.0981     -4027.0981    
     14000  -25228.475     -25228.475     -25293.783     -25293.783      252.74979      252.74979      14941.271      14941.271     -3414.8935     -3414.8935    
Loop time of 61.8331 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.397 ns/day, 17.176 hours/ns, 16.173 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.688     | 61.688     | 61.688     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03017    | 0.03017    | 0.03017    |   0.0 |  0.05
Output  | 7.3788e-05 | 7.3788e-05 | 7.3788e-05 |   0.0 |  0.00
Modify  | 0.10243    | 0.10243    | 0.10243    |   0.0 |  0.17
Other   |            | 0.0127     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515986 ave      515986 max      515986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515986
Ave neighs/atom = 257.993
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 = 252.695826611644, Press = 2.02472130665936
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -25228.475     -25228.475     -25293.783     -25293.783      252.74979      252.74979      14941.271      14941.271     -3414.8935     -3414.8935    
     15000  -25226.787     -25226.787     -25291.494     -25291.494      250.4229       250.4229       14949.215      14949.215     -6660.6249     -6660.6249    
Loop time of 54.2671 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.592 ns/day, 15.074 hours/ns, 18.427 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.137     | 54.137     | 54.137     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028773   | 0.028773   | 0.028773   |   0.0 |  0.05
Output  | 9.1682e-05 | 9.1682e-05 | 9.1682e-05 |   0.0 |  0.00
Modify  | 0.079458   | 0.079458   | 0.079458   |   0.0 |  0.15
Other   |            | 0.02133    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515990 ave      515990 max      515990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515990
Ave neighs/atom = 257.995
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 = 252.656724796502, Press = -0.345744215690735
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -25226.787     -25226.787     -25291.494     -25291.494      250.4229       250.4229       14949.215      14949.215     -6660.6249     -6660.6249    
     16000  -25224.296     -25224.296     -25291.503     -25291.503      260.09917      260.09917      14944.806      14944.806     -4442.2499     -4442.2499    
Loop time of 65.7554 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.314 ns/day, 18.265 hours/ns, 15.208 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.543     | 65.543     | 65.543     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050774   | 0.050774   | 0.050774   |   0.0 |  0.08
Output  | 0.00025829 | 0.00025829 | 0.00025829 |   0.0 |  0.00
Modify  | 0.13799    | 0.13799    | 0.13799    |   0.0 |  0.21
Other   |            | 0.02301    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515978 ave      515978 max      515978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515978
Ave neighs/atom = 257.989
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 = 252.637737647849, Press = 7.70686513504257
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -25224.296     -25224.296     -25291.503     -25291.503      260.09917      260.09917      14944.806      14944.806     -4442.2499     -4442.2499    
     17000  -25227.19      -25227.19      -25293.344     -25293.344      256.02009      256.02009      14934.727      14934.727      135.76209      135.76209    
Loop time of 69.8014 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.238 ns/day, 19.389 hours/ns, 14.326 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.654     | 69.654     | 69.654     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039881   | 0.039881   | 0.039881   |   0.0 |  0.06
Output  | 9.2755e-05 | 9.2755e-05 | 9.2755e-05 |   0.0 |  0.00
Modify  | 0.081529   | 0.081529   | 0.081529   |   0.0 |  0.12
Other   |            | 0.0261     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515988 ave      515988 max      515988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515988
Ave neighs/atom = 257.994
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 = 252.812855689438, Press = 3.86717670575011
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -25227.19      -25227.19      -25293.344     -25293.344      256.02009      256.02009      14934.727      14934.727      135.76209      135.76209    
     18000  -25227.991     -25227.991     -25292.586     -25292.586      249.9881       249.9881       14932.212      14932.212      1330.0883      1330.0883    
Loop time of 57.7146 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.497 ns/day, 16.032 hours/ns, 17.327 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.569     | 57.569     | 57.569     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029123   | 0.029123   | 0.029123   |   0.0 |  0.05
Output  | 7.1344e-05 | 7.1344e-05 | 7.1344e-05 |   0.0 |  0.00
Modify  | 0.10375    | 0.10375    | 0.10375    |   0.0 |  0.18
Other   |            | 0.01224    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515988 ave      515988 max      515988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515988
Ave neighs/atom = 257.994
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 = 252.86798500821, Press = 3.5013313071588
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -25227.991     -25227.991     -25292.586     -25292.586      249.9881       249.9881       14932.212      14932.212      1330.0883      1330.0883    
     19000  -25226.1       -25226.1       -25292.8       -25292.8        258.13554      258.13554      14930.695      14930.695      2171.4143      2171.4143    
Loop time of 53.3533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.619 ns/day, 14.820 hours/ns, 18.743 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.234     | 53.234     | 53.234     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028554   | 0.028554   | 0.028554   |   0.0 |  0.05
Output  | 0.00014573 | 0.00014573 | 0.00014573 |   0.0 |  0.00
Modify  | 0.080115   | 0.080115   | 0.080115   |   0.0 |  0.15
Other   |            | 0.01041    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515982 ave      515982 max      515982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515982
Ave neighs/atom = 257.991
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 = 252.730209828339, Press = 0.715786495590206
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -25226.1       -25226.1       -25292.8       -25292.8        258.13554      258.13554      14930.695      14930.695      2171.4143      2171.4143    
     20000  -25227.073     -25227.073     -25291.773     -25291.773      250.39638      250.39638      14931.56       14931.56       2050.7631      2050.7631    
Loop time of 61.5711 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.403 ns/day, 17.103 hours/ns, 16.241 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.405     | 61.405     | 61.405     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040082   | 0.040082   | 0.040082   |   0.0 |  0.07
Output  | 6.5473e-05 | 6.5473e-05 | 6.5473e-05 |   0.0 |  0.00
Modify  | 0.1031     | 0.1031     | 0.1031     |   0.0 |  0.17
Other   |            | 0.02308    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515990 ave      515990 max      515990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515990
Ave neighs/atom = 257.995
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 = 252.755033533879, Press = 0.952731382156402
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -25227.073     -25227.073     -25291.773     -25291.773      250.39638      250.39638      14931.56       14931.56       2050.7631      2050.7631    
     21000  -25223.004     -25223.004     -25290.399     -25290.399      260.82895      260.82895      14929.196      14929.196      3928.8533      3928.8533    
Loop time of 45.8277 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.885 ns/day, 12.730 hours/ns, 21.821 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    | 45.706     | 45.706     | 45.706     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033607   | 0.033607   | 0.033607   |   0.0 |  0.07
Output  | 9.7483e-05 | 9.7483e-05 | 9.7483e-05 |   0.0 |  0.00
Modify  | 0.071202   | 0.071202   | 0.071202   |   0.0 |  0.16
Other   |            | 0.0169     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515980 ave      515980 max      515980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515980
Ave neighs/atom = 257.99
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 = 252.89032529946, Press = -2.51854130325079
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -25223.004     -25223.004     -25290.399     -25290.399      260.82895      260.82895      14929.196      14929.196      3928.8533      3928.8533    
     22000  -25226.001     -25226.001     -25291.927     -25291.927      255.13972      255.13972      14939.721      14939.721     -1925.48       -1925.48      
Loop time of 45.5604 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.896 ns/day, 12.656 hours/ns, 21.949 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    | 45.446     | 45.446     | 45.446     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030992   | 0.030992   | 0.030992   |   0.0 |  0.07
Output  | 2.4777e-05 | 2.4777e-05 | 2.4777e-05 |   0.0 |  0.00
Modify  | 0.069871   | 0.069871   | 0.069871   |   0.0 |  0.15
Other   |            | 0.01366    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515966 ave      515966 max      515966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515966
Ave neighs/atom = 257.983
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 = 252.930315024232, Press = -5.03778763236572
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -25226.001     -25226.001     -25291.927     -25291.927      255.13972      255.13972      14939.721      14939.721     -1925.48       -1925.48      
     23000  -25226.116     -25226.116     -25291.571     -25291.571      253.31503      253.31503      14946.713      14946.713     -5647.0157     -5647.0157    
Loop time of 45.4232 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.902 ns/day, 12.618 hours/ns, 22.015 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    | 45.32      | 45.32      | 45.32      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026822   | 0.026822   | 0.026822   |   0.0 |  0.06
Output  | 4.9583e-05 | 4.9583e-05 | 4.9583e-05 |   0.0 |  0.00
Modify  | 0.067168   | 0.067168   | 0.067168   |   0.0 |  0.15
Other   |            | 0.009284   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515976 ave      515976 max      515976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515976
Ave neighs/atom = 257.988
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 = 252.865654322216, Press = 0.0574027740584176
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -25226.116     -25226.116     -25291.571     -25291.571      253.31503      253.31503      14946.713      14946.713     -5647.0157     -5647.0157    
     24000  -25222.044     -25222.044     -25290.892     -25290.892      266.44681      266.44681      14941.952      14941.952     -2856.5567     -2856.5567    
Loop time of 44.8643 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.926 ns/day, 12.462 hours/ns, 22.289 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    | 44.742     | 44.742     | 44.742     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03357    | 0.03357    | 0.03357    |   0.0 |  0.07
Output  | 0.00010081 | 0.00010081 | 0.00010081 |   0.0 |  0.00
Modify  | 0.071096   | 0.071096   | 0.071096   |   0.0 |  0.16
Other   |            | 0.01714    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515982 ave      515982 max      515982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515982
Ave neighs/atom = 257.991
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 = 252.902594788376, Press = 3.21515472082605
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -25222.044     -25222.044     -25290.892     -25290.892      266.44681      266.44681      14941.952      14941.952     -2856.5567     -2856.5567    
     25000  -25226.608     -25226.608     -25292.259     -25292.259      254.07296      254.07296      14939.182      14939.182     -2216.8613     -2216.8613    
Loop time of 45.0735 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.917 ns/day, 12.520 hours/ns, 22.186 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    | 44.945     | 44.945     | 44.945     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035909   | 0.035909   | 0.035909   |   0.0 |  0.08
Output  | 8.5851e-05 | 8.5851e-05 | 8.5851e-05 |   0.0 |  0.00
Modify  | 0.072554   | 0.072554   | 0.072554   |   0.0 |  0.16
Other   |            | 0.0199     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515990 ave      515990 max      515990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515990
Ave neighs/atom = 257.995
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 = 253.034233101846, Press = 4.33481989647776
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -25226.608     -25226.608     -25292.259     -25292.259      254.07296      254.07296      14939.182      14939.182     -2216.8613     -2216.8613    
     26000  -25225.426     -25225.426     -25292.826     -25292.826      260.84495      260.84495      14932.339      14932.339      936.69863      936.69863    
Loop time of 45.1617 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.913 ns/day, 12.545 hours/ns, 22.143 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    | 45.055     | 45.055     | 45.055     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027704   | 0.027704   | 0.027704   |   0.0 |  0.06
Output  | 3.2791e-05 | 3.2791e-05 | 3.2791e-05 |   0.0 |  0.00
Modify  | 0.067967   | 0.067967   | 0.067967   |   0.0 |  0.15
Other   |            | 0.01133    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515986 ave      515986 max      515986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515986
Ave neighs/atom = 257.993
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 = 253.028466774297, Press = 3.1273587814143
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -25225.426     -25225.426     -25292.826     -25292.826      260.84495      260.84495      14932.339      14932.339      936.69863      936.69863    
     27000  -25228.952     -25228.952     -25293.956     -25293.956      251.57093      251.57093      14938.271      14938.271     -2197.523      -2197.523     
Loop time of 45.0378 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.918 ns/day, 12.510 hours/ns, 22.204 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    | 44.922     | 44.922     | 44.922     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030984   | 0.030984   | 0.030984   |   0.0 |  0.07
Output  | 4.3882e-05 | 4.3882e-05 | 4.3882e-05 |   0.0 |  0.00
Modify  | 0.06975    | 0.06975    | 0.06975    |   0.0 |  0.15
Other   |            | 0.01468    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515992 ave      515992 max      515992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515992
Ave neighs/atom = 257.996
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 = 253.001180804815, Press = 0.789778712430736
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -25228.952     -25228.952     -25293.956     -25293.956      251.57093      251.57093      14938.271      14938.271     -2197.523      -2197.523     
     28000  -25225.094     -25225.094     -25290.998     -25290.998      255.05306      255.05306      14934.236      14934.236      549.85358      549.85358    
Loop time of 45.7881 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.887 ns/day, 12.719 hours/ns, 21.840 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    | 45.667     | 45.667     | 45.667     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03315    | 0.03315    | 0.03315    |   0.0 |  0.07
Output  | 6.0013e-05 | 6.0013e-05 | 6.0013e-05 |   0.0 |  0.00
Modify  | 0.070892   | 0.070892   | 0.070892   |   0.0 |  0.15
Other   |            | 0.01683    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515992 ave      515992 max      515992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515992
Ave neighs/atom = 257.996
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 = 252.993172887504, Press = 0.771052539600357
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -25225.094     -25225.094     -25290.998     -25290.998      255.05306      255.05306      14934.236      14934.236      549.85358      549.85358    
     29000  -25225.908     -25225.908     -25290.92      -25290.92       251.60196      251.60196      14934.493      14934.493      529.83983      529.83983    
Loop time of 45.2175 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.911 ns/day, 12.560 hours/ns, 22.115 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    | 45.097     | 45.097     | 45.097     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032945   | 0.032945   | 0.032945   |   0.0 |  0.07
Output  | 9.2634e-05 | 9.2634e-05 | 9.2634e-05 |   0.0 |  0.00
Modify  | 0.070982   | 0.070982   | 0.070982   |   0.0 |  0.16
Other   |            | 0.01682    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515992 ave      515992 max      515992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515992
Ave neighs/atom = 257.996
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 = 253.002100674749, Press = -0.395166345992022
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -25225.908     -25225.908     -25290.92      -25290.92       251.60196      251.60196      14934.493      14934.493      529.83983      529.83983    
     30000  -25226.989     -25226.989     -25292.183     -25292.183      252.3075       252.3075       14930.931      14930.931      1826.0708      1826.0708    
Loop time of 45.3149 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.907 ns/day, 12.587 hours/ns, 22.068 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    | 45.184     | 45.184     | 45.184     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036755   | 0.036755   | 0.036755   |   0.0 |  0.08
Output  | 8.3788e-05 | 8.3788e-05 | 8.3788e-05 |   0.0 |  0.00
Modify  | 0.073103   | 0.073103   | 0.073103   |   0.0 |  0.16
Other   |            | 0.02079    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515996 ave      515996 max      515996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515996
Ave neighs/atom = 257.998
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 = 252.976718011948, Press = -0.847242830030965
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -25226.989     -25226.989     -25292.183     -25292.183      252.3075       252.3075       14930.931      14930.931      1826.0708      1826.0708    
     31000  -25224.728     -25224.728     -25290.652     -25290.652      255.13289      255.13289      14933.764      14933.764      1095.0475      1095.0475    
Loop time of 44.7072 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.933 ns/day, 12.419 hours/ns, 22.368 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    | 44.575     | 44.575     | 44.575     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037097   | 0.037097   | 0.037097   |   0.0 |  0.08
Output  | 0.00024505 | 0.00024505 | 0.00024505 |   0.0 |  0.00
Modify  | 0.073313   | 0.073313   | 0.073313   |   0.0 |  0.16
Other   |            | 0.02128    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515992 ave      515992 max      515992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515992
Ave neighs/atom = 257.996
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 = 253.029781455155, Press = -0.575509005543504
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -25224.728     -25224.728     -25290.652     -25290.652      255.13289      255.13289      14933.764      14933.764      1095.0475      1095.0475    
     32000  -25223.67      -25223.67      -25290.251     -25290.251      257.67696      257.67696      14938.383      14938.383     -741.86003     -741.86003    
Loop time of 44.7903 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.929 ns/day, 12.442 hours/ns, 22.326 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    | 44.671     | 44.671     | 44.671     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032377   | 0.032377   | 0.032377   |   0.0 |  0.07
Output  | 4.0206e-05 | 4.0206e-05 | 4.0206e-05 |   0.0 |  0.00
Modify  | 0.070496   | 0.070496   | 0.070496   |   0.0 |  0.16
Other   |            | 0.01664    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515990 ave      515990 max      515990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515990
Ave neighs/atom = 257.995
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 = 253.028345631333, Press = -1.10975144315764
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -25223.67      -25223.67      -25290.251     -25290.251      257.67696      257.67696      14938.383      14938.383     -741.86003     -741.86003    
     33000  -25226.877     -25226.877     -25293.851     -25293.851      259.19801      259.19801      14932.457      14932.457      1061.4759      1061.4759    
Loop time of 44.826 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.927 ns/day, 12.452 hours/ns, 22.308 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    | 44.717     | 44.717     | 44.717     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028933   | 0.028933   | 0.028933   |   0.0 |  0.06
Output  | 3.8422e-05 | 3.8422e-05 | 3.8422e-05 |   0.0 |  0.00
Modify  | 0.068271   | 0.068271   | 0.068271   |   0.0 |  0.15
Other   |            | 0.0121     |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515984 ave      515984 max      515984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515984
Ave neighs/atom = 257.992
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 = 253.073248190962, Press = -0.600329619514474
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -25226.877     -25226.877     -25293.851     -25293.851      259.19801      259.19801      14932.457      14932.457      1061.4759      1061.4759    
     34000  -25224.186     -25224.186     -25290.009     -25290.009      254.74127      254.74127      14940.338      14940.338     -1638.9093     -1638.9093    
Loop time of 44.1641 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.956 ns/day, 12.268 hours/ns, 22.643 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    | 44.065     | 44.065     | 44.065     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024946   | 0.024946   | 0.024946   |   0.0 |  0.06
Output  | 2.4045e-05 | 2.4045e-05 | 2.4045e-05 |   0.0 |  0.00
Modify  | 0.066275   | 0.066275   | 0.066275   |   0.0 |  0.15
Other   |            | 0.00746    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515984 ave      515984 max      515984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515984
Ave neighs/atom = 257.992
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 = 253.135971457268, Press = -5.74666609179073
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -25224.186     -25224.186     -25290.009     -25290.009      254.74127      254.74127      14940.338      14940.338     -1638.9093     -1638.9093    
     35000  -25228.643     -25228.643     -25292.293     -25292.293      246.33171      246.33171      14948.69       14948.69      -6660.2298     -6660.2298    
Loop time of 44.656 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.935 ns/day, 12.404 hours/ns, 22.393 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    | 44.557     | 44.557     | 44.557     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025182   | 0.025182   | 0.025182   |   0.0 |  0.06
Output  | 4.4884e-05 | 4.4884e-05 | 4.4884e-05 |   0.0 |  0.00
Modify  | 0.066491   | 0.066491   | 0.066491   |   0.0 |  0.15
Other   |            | 0.007423   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515974 ave      515974 max      515974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515974
Ave neighs/atom = 257.987
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 = 253.119040224667, Press = -5.26196153846497
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -25228.643     -25228.643     -25292.293     -25292.293      246.33171      246.33171      14948.69       14948.69      -6660.2298     -6660.2298    
     36000  -25225.407     -25225.407     -25291.505     -25291.505      255.80666      255.80666      14951.199      14951.199     -7499.3326     -7499.3326    
Loop time of 44.9199 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.923 ns/day, 12.478 hours/ns, 22.262 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    | 44.821     | 44.821     | 44.821     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025263   | 0.025263   | 0.025263   |   0.0 |  0.06
Output  | 4.267e-05  | 4.267e-05  | 4.267e-05  |   0.0 |  0.00
Modify  | 0.066187   | 0.066187   | 0.066187   |   0.0 |  0.15
Other   |            | 0.007418   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515986 ave      515986 max      515986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515986
Ave neighs/atom = 257.993
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 = 253.074306083556, Press = -1.80798578416967
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -25225.407     -25225.407     -25291.505     -25291.505      255.80666      255.80666      14951.199      14951.199     -7499.3326     -7499.3326    
     37000  -25226.246     -25226.246     -25291.84      -25291.84       253.85565      253.85565      14937.574      14937.574     -798.92058     -798.92058    
Loop time of 44.6663 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.934 ns/day, 12.407 hours/ns, 22.388 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    | 44.568     | 44.568     | 44.568     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025072   | 0.025072   | 0.025072   |   0.0 |  0.06
Output  | 4.5515e-05 | 4.5515e-05 | 4.5515e-05 |   0.0 |  0.00
Modify  | 0.066101   | 0.066101   | 0.066101   |   0.0 |  0.15
Other   |            | 0.007436   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515974 ave      515974 max      515974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515974
Ave neighs/atom = 257.987
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 = 253.07315634878, Press = 0.982503086363553
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -25226.246     -25226.246     -25291.84      -25291.84       253.85565      253.85565      14937.574      14937.574     -798.92058     -798.92058    
     38000  -25224.103     -25224.103     -25291.11      -25291.11       259.32426      259.32426      14927.355      14927.355      4502.1193      4502.1193    
Loop time of 44.8568 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.926 ns/day, 12.460 hours/ns, 22.293 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    | 44.757     | 44.757     | 44.757     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025389   | 0.025389   | 0.025389   |   0.0 |  0.06
Output  | 3.0457e-05 | 3.0457e-05 | 3.0457e-05 |   0.0 |  0.00
Modify  | 0.066558   | 0.066558   | 0.066558   |   0.0 |  0.15
Other   |            | 0.007432   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515974 ave      515974 max      515974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515974
Ave neighs/atom = 257.987
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
14935.7699435716

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0