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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.303000025451184*${_u_distance}
variable latticeconst_converted equal 3.303000025451184*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300002545118
Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0999600026    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0999600026*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0999600026 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_112077942578_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16114.588   -16114.588       -16180       -16180       253.15       253.15      36035.1      36035.1    1938.8364    1938.8364 
    1000   -16050.123   -16050.123   -16119.499   -16119.499    268.49579    268.49579    36186.384    36186.384    3228.5038    3228.5038 
Loop time of 170.406 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.507 ns/day, 47.335 hours/ns, 5.868 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.84     | 169.84     | 169.84     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10402    | 0.10402    | 0.10402    |   0.0 |  0.06
Output  | 0.0001994  | 0.0001994  | 0.0001994  |   0.0 |  0.00
Modify  | 0.39453    | 0.39453    | 0.39453    |   0.0 |  0.23
Other   |            | 0.06402    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16050.123   -16050.123   -16119.499   -16119.499    268.49579    268.49579    36186.384    36186.384    3228.5038    3228.5038 
    2000    -16049.03    -16049.03   -16115.758   -16115.758    258.24551    258.24551    36264.797    36264.797   -298.60325   -298.60325 
Loop time of 153.574 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.563 ns/day, 42.659 hours/ns, 6.512 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.07     | 153.07     | 153.07     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10133    | 0.10133    | 0.10133    |   0.0 |  0.07
Output  | 0.00019166 | 0.00019166 | 0.00019166 |   0.0 |  0.00
Modify  | 0.34706    | 0.34706    | 0.34706    |   0.0 |  0.23
Other   |            | 0.05988    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4300.00 ave        4300 max        4300 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265852.0 ave      265852 max      265852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265852
Ave neighs/atom = 132.92600
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -16049.03    -16049.03   -16115.758   -16115.758    258.24551    258.24551    36264.797    36264.797   -298.60325   -298.60325 
    3000   -16052.298   -16052.298   -16115.005   -16115.005    242.68179    242.68179    36252.284    36252.284    471.28221    471.28221 
Loop time of 165.716 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.521 ns/day, 46.032 hours/ns, 6.034 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.15     | 165.15     | 165.15     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10762    | 0.10762    | 0.10762    |   0.0 |  0.06
Output  | 0.0001945  | 0.0001945  | 0.0001945  |   0.0 |  0.00
Modify  | 0.38941    | 0.38941    | 0.38941    |   0.0 |  0.23
Other   |            | 0.0643     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4286.00 ave        4286 max        4286 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264884.0 ave      264884 max      264884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264884
Ave neighs/atom = 132.44200
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16052.298   -16052.298   -16115.005   -16115.005    242.68179    242.68179    36252.284    36252.284    471.28221    471.28221 
    4000   -16052.488   -16052.488   -16114.775   -16114.775    241.05737    241.05737    36279.004    36279.004   -966.96604   -966.96604 
Loop time of 148.624 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.284 hours/ns, 6.728 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.13     | 148.13     | 148.13     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10052    | 0.10052    | 0.10052    |   0.0 |  0.07
Output  | 0.0001918  | 0.0001918  | 0.0001918  |   0.0 |  0.00
Modify  | 0.33177    | 0.33177    | 0.33177    |   0.0 |  0.22
Other   |            | 0.05877    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4283.00 ave        4283 max        4283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264784.0 ave      264784 max      264784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264784
Ave neighs/atom = 132.39200
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16052.488   -16052.488   -16114.775   -16114.775    241.05737    241.05737    36279.004    36279.004   -966.96604   -966.96604 
    5000   -16048.613   -16048.613   -16113.771   -16113.771    252.16901    252.16901    36270.987    36270.987   -244.12093   -244.12093 
Loop time of 174.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.592 hours/ns, 5.716 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.33     | 174.33     | 174.33     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11282    | 0.11282    | 0.11282    |   0.0 |  0.06
Output  | 0.000196   | 0.000196   | 0.000196   |   0.0 |  0.00
Modify  | 0.4208     | 0.4208     | 0.4208     |   0.0 |  0.24
Other   |            | 0.06705    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4241.00 ave        4241 max        4241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264524.0 ave      264524 max      264524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264524
Ave neighs/atom = 132.26200
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 = 257.363351053045, Press = 69.1030702070016
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16048.613   -16048.613   -16113.771   -16113.771    252.16901    252.16901    36270.987    36270.987   -244.12093   -244.12093 
    6000   -16052.222   -16052.222   -16116.569   -16116.569    249.03158    249.03158    36238.383    36238.383    1172.9558    1172.9558 
Loop time of 171.869 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.503 ns/day, 47.741 hours/ns, 5.818 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.26     | 171.26     | 171.26     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1119     | 0.1119     | 0.1119     |   0.0 |  0.07
Output  | 0.00015554 | 0.00015554 | 0.00015554 |   0.0 |  0.00
Modify  | 0.42817    | 0.42817    | 0.42817    |   0.0 |  0.25
Other   |            | 0.06591    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4286.00 ave        4286 max        4286 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264670.0 ave      264670 max      264670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264670
Ave neighs/atom = 132.33500
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 = 252.889537507631, Press = -33.4515445837412
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16052.222   -16052.222   -16116.569   -16116.569    249.03158    249.03158    36238.383    36238.383    1172.9558    1172.9558 
    7000   -16048.879   -16048.879   -16115.475   -16115.475    257.73567    257.73567    36280.716    36280.716   -980.50732   -980.50732 
Loop time of 174.981 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.606 hours/ns, 5.715 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.36     | 174.36     | 174.36     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11104    | 0.11104    | 0.11104    |   0.0 |  0.06
Output  | 0.00015541 | 0.00015541 | 0.00015541 |   0.0 |  0.00
Modify  | 0.44395    | 0.44395    | 0.44395    |   0.0 |  0.25
Other   |            | 0.06555    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4270.00 ave        4270 max        4270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265354.0 ave      265354 max      265354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265354
Ave neighs/atom = 132.67700
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 = 253.299176382593, Press = 1.09178298276284
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16048.879   -16048.879   -16115.475   -16115.475    257.73567    257.73567    36280.716    36280.716   -980.50732   -980.50732 
    8000   -16050.649   -16050.649   -16115.438   -16115.438    250.74188    250.74188    36275.993    36275.993   -716.18473   -716.18473 
Loop time of 158.191 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.546 ns/day, 43.942 hours/ns, 6.321 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.64     | 157.64     | 157.64     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10359    | 0.10359    | 0.10359    |   0.0 |  0.07
Output  | 0.00015682 | 0.00015682 | 0.00015682 |   0.0 |  0.00
Modify  | 0.38499    | 0.38499    | 0.38499    |   0.0 |  0.24
Other   |            | 0.0614     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264732.0 ave      264732 max      264732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264732
Ave neighs/atom = 132.36600
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 = 252.517753368557, Press = 7.37934157255567
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16050.649   -16050.649   -16115.438   -16115.438    250.74188    250.74188    36275.993    36275.993   -716.18473   -716.18473 
    9000   -16052.503   -16052.503   -16116.905   -16116.905    249.24454    249.24454    36244.576    36244.576    557.93464    557.93464 
Loop time of 161.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.534 ns/day, 44.910 hours/ns, 6.185 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.11     | 161.11     | 161.11     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10476    | 0.10476    | 0.10476    |   0.0 |  0.06
Output  | 0.00019831 | 0.00019831 | 0.00019831 |   0.0 |  0.00
Modify  | 0.39425    | 0.39425    | 0.39425    |   0.0 |  0.24
Other   |            | 0.06224    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4263.00 ave        4263 max        4263 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264744.0 ave      264744 max      264744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264744
Ave neighs/atom = 132.37200
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 = 252.453888742328, Press = 1.0967118707151
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16052.503   -16052.503   -16116.905   -16116.905    249.24454    249.24454    36244.576    36244.576    557.93464    557.93464 
   10000   -16049.897   -16049.897   -16114.332   -16114.332    249.36855    249.36855    36238.545    36238.545    1442.9936    1442.9936 
Loop time of 171.586 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.504 ns/day, 47.663 hours/ns, 5.828 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.98     | 170.98     | 170.98     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.06
Output  | 0.0001968  | 0.0001968  | 0.0001968  |   0.0 |  0.00
Modify  | 0.43082    | 0.43082    | 0.43082    |   0.0 |  0.25
Other   |            | 0.06479    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4302.00 ave        4302 max        4302 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264866.0 ave      264866 max      264866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264866
Ave neighs/atom = 132.43300
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 = 252.246081735331, Press = -4.35670366189102
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16049.897   -16049.897   -16114.332   -16114.332    249.36855    249.36855    36238.545    36238.545    1442.9936    1442.9936 
   11000   -16053.176   -16053.176   -16117.185   -16117.185    247.72221    247.72221    36274.402    36274.402   -1014.1127   -1014.1127 
Loop time of 152.37 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.325 hours/ns, 6.563 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.84     | 151.84     | 151.84     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10177    | 0.10177    | 0.10177    |   0.0 |  0.07
Output  | 0.00015418 | 0.00015418 | 0.00015418 |   0.0 |  0.00
Modify  | 0.36255    | 0.36255    | 0.36255    |   0.0 |  0.24
Other   |            | 0.06089    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4265.00 ave        4265 max        4265 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264904.0 ave      264904 max      264904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264904
Ave neighs/atom = 132.45200
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 = 252.145696385606, Press = -8.83849020438181
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16053.176   -16053.176   -16117.185   -16117.185    247.72221    247.72221    36274.402    36274.402   -1014.1127   -1014.1127 
   12000   -16049.672   -16049.672   -16116.818   -16116.818    259.86146    259.86146    36297.931    36297.931   -2042.4934   -2042.4934 
Loop time of 148.794 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.332 hours/ns, 6.721 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.28     | 148.28     | 148.28     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099918   | 0.099918   | 0.099918   |   0.0 |  0.07
Output  | 0.00015663 | 0.00015663 | 0.00015663 |   0.0 |  0.00
Modify  | 0.35098    | 0.35098    | 0.35098    |   0.0 |  0.24
Other   |            | 0.0601     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4251.00 ave        4251 max        4251 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264808.0 ave      264808 max      264808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264808
Ave neighs/atom = 132.40400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.961174948608, Press = 1.83972511632794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16049.672   -16049.672   -16116.818   -16116.818    259.86146    259.86146    36297.931    36297.931   -2042.4934   -2042.4934 
   13000   -16049.806   -16049.806    -16116.67    -16116.67    258.77158    258.77158    36239.758    36239.758    979.89975    979.89975 
Loop time of 147.948 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.097 hours/ns, 6.759 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.44     | 147.44     | 147.44     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099102   | 0.099102   | 0.099102   |   0.0 |  0.07
Output  | 0.00015679 | 0.00015679 | 0.00015679 |   0.0 |  0.00
Modify  | 0.34937    | 0.34937    | 0.34937    |   0.0 |  0.24
Other   |            | 0.06043    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4262.00 ave        4262 max        4262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264608.0 ave      264608 max      264608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264608
Ave neighs/atom = 132.30400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.972460585196, Press = 2.55740107431488
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16049.806   -16049.806    -16116.67    -16116.67    258.77158    258.77158    36239.758    36239.758    979.89975    979.89975 
   14000   -16049.766   -16049.766   -16116.693   -16116.693    259.01234    259.01234    36239.528    36239.528    1059.4123    1059.4123 
Loop time of 148.542 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.262 hours/ns, 6.732 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.03     | 148.03     | 148.03     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.07
Output  | 0.00018918 | 0.00018918 | 0.00018918 |   0.0 |  0.00
Modify  | 0.34956    | 0.34956    | 0.34956    |   0.0 |  0.24
Other   |            | 0.06035    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4283.00 ave        4283 max        4283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265320.0 ave      265320 max      265320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265320
Ave neighs/atom = 132.66000
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 = 252.344049509595, Press = -3.92227472035634
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16049.766   -16049.766   -16116.693   -16116.693    259.01234    259.01234    36239.528    36239.528    1059.4123    1059.4123 
   15000   -16051.062   -16051.062   -16115.731   -16115.731    250.27687    250.27687    36285.272    36285.272   -1318.4531   -1318.4531 
Loop time of 148.934 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.371 hours/ns, 6.714 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.42     | 148.42     | 148.42     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1004     | 0.1004     | 0.1004     |   0.0 |  0.07
Output  | 0.00015776 | 0.00015776 | 0.00015776 |   0.0 |  0.00
Modify  | 0.35069    | 0.35069    | 0.35069    |   0.0 |  0.24
Other   |            | 0.06019    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4272.00 ave        4272 max        4272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265088.0 ave      265088 max      265088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265088
Ave neighs/atom = 132.54400
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 = 252.453067061746, Press = -2.01539157934499
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16051.062   -16051.062   -16115.731   -16115.731    250.27687    250.27687    36285.272    36285.272   -1318.4531   -1318.4531 
   16000    -16047.95    -16047.95   -16114.778   -16114.778    258.62908    258.62908    36242.026    36242.026    1325.5129    1325.5129 
Loop time of 148.725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.312 hours/ns, 6.724 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.21     | 148.21     | 148.21     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098517   | 0.098517   | 0.098517   |   0.0 |  0.07
Output  | 0.0001931  | 0.0001931  | 0.0001931  |   0.0 |  0.00
Modify  | 0.35143    | 0.35143    | 0.35143    |   0.0 |  0.24
Other   |            | 0.05966    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4214.00 ave        4214 max        4214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264902.0 ave      264902 max      264902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264902
Ave neighs/atom = 132.45100
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 = 252.772998266074, Press = -1.97341179683584
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16047.95    -16047.95   -16114.778   -16114.778    258.62908    258.62908    36242.026    36242.026    1325.5129    1325.5129 
   17000   -16049.776   -16049.776   -16115.973   -16115.973     256.1871     256.1871     36277.74     36277.74   -876.97675   -876.97675 
Loop time of 149.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.579 ns/day, 41.472 hours/ns, 6.698 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.79     | 148.79     | 148.79     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10035    | 0.10035    | 0.10035    |   0.0 |  0.07
Output  | 0.0001612  | 0.0001612  | 0.0001612  |   0.0 |  0.00
Modify  | 0.3517     | 0.3517     | 0.3517     |   0.0 |  0.24
Other   |            | 0.06017    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4245.00 ave        4245 max        4245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265026.0 ave      265026 max      265026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265026
Ave neighs/atom = 132.51300
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 = 252.880459436047, Press = -3.49390687047375
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16049.776   -16049.776   -16115.973   -16115.973     256.1871     256.1871     36277.74     36277.74   -876.97675   -876.97675 
   18000   -16051.863   -16051.863   -16117.302   -16117.302      253.254      253.254    36317.882    36317.882   -3252.0729   -3252.0729 
Loop time of 149.318 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.579 ns/day, 41.477 hours/ns, 6.697 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.8      | 148.8      | 148.8      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10092    | 0.10092    | 0.10092    |   0.0 |  0.07
Output  | 0.00015761 | 0.00015761 | 0.00015761 |   0.0 |  0.00
Modify  | 0.35205    | 0.35205    | 0.35205    |   0.0 |  0.24
Other   |            | 0.06021    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4275.00 ave        4275 max        4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264838.0 ave      264838 max      264838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264838
Ave neighs/atom = 132.41900
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 = 252.841292562669, Press = -0.16187532225328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16051.863   -16051.863   -16117.302   -16117.302      253.254      253.254    36317.882    36317.882   -3252.0729   -3252.0729 
   19000   -16050.953   -16050.953   -16115.225   -16115.225     248.7381     248.7381    36243.194    36243.194    940.28405    940.28405 
Loop time of 152.494 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.359 hours/ns, 6.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.97     | 151.97     | 151.97     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10157    | 0.10157    | 0.10157    |   0.0 |  0.07
Output  | 0.00015562 | 0.00015562 | 0.00015562 |   0.0 |  0.00
Modify  | 0.36479    | 0.36479    | 0.36479    |   0.0 |  0.24
Other   |            | 0.06058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4237.00 ave        4237 max        4237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264462.0 ave      264462 max      264462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264462
Ave neighs/atom = 132.23100
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 = 252.970528568409, Press = 0.85597228852472
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16050.953   -16050.953   -16115.225   -16115.225     248.7381     248.7381    36243.194    36243.194    940.28405    940.28405 
   20000   -16048.454   -16048.454    -16114.52    -16114.52    255.68307    255.68307    36259.664    36259.664    489.97862    489.97862 
Loop time of 172.504 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.918 hours/ns, 5.797 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.9      | 171.9      | 171.9      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11203    | 0.11203    | 0.11203    |   0.0 |  0.06
Output  | 0.00015218 | 0.00015218 | 0.00015218 |   0.0 |  0.00
Modify  | 0.4301     | 0.4301     | 0.4301     |   0.0 |  0.25
Other   |            | 0.06533    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4275.00 ave        4275 max        4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265082.0 ave      265082 max      265082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265082
Ave neighs/atom = 132.54100
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 = 252.998511834408, Press = -0.372033713008946
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16048.454   -16048.454    -16114.52    -16114.52    255.68307    255.68307    36259.664    36259.664    489.97862    489.97862 
   21000   -16052.131   -16052.131   -16115.626   -16115.626    245.72972    245.72972    36263.437    36263.437   -130.48721   -130.48721 
Loop time of 175.568 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.769 hours/ns, 5.696 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.95     | 174.95     | 174.95     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11352    | 0.11352    | 0.11352    |   0.0 |  0.06
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.44136    | 0.44136    | 0.44136    |   0.0 |  0.25
Other   |            | 0.06626    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4274.00 ave        4274 max        4274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264564.0 ave      264564 max      264564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264564
Ave neighs/atom = 132.28200
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 = 253.064033640892, Press = -1.41442050885547
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16052.131   -16052.131   -16115.626   -16115.626    245.72972    245.72972    36263.437    36263.437   -130.48721   -130.48721 
   22000   -16049.359   -16049.359   -16116.207   -16116.207    258.70827    258.70827    36274.255    36274.255    -628.5711    -628.5711 
Loop time of 175.056 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.627 hours/ns, 5.712 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.44     | 174.44     | 174.44     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1136     | 0.1136     | 0.1136     |   0.0 |  0.06
Output  | 0.00024252 | 0.00024252 | 0.00024252 |   0.0 |  0.00
Modify  | 0.43725    | 0.43725    | 0.43725    |   0.0 |  0.25
Other   |            | 0.06643    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4267.00 ave        4267 max        4267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264856.0 ave      264856 max      264856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264856
Ave neighs/atom = 132.42800
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 = 252.971377678227, Press = 0.702698414352024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16049.359   -16049.359   -16116.207   -16116.207    258.70827    258.70827    36274.255    36274.255    -628.5711    -628.5711 
   23000   -16054.276   -16054.276   -16117.383   -16117.383    244.23351    244.23351    36260.169    36260.169   -149.77098   -149.77098 
Loop time of 175.61 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.780 hours/ns, 5.694 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.99     | 174.99     | 174.99     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11428    | 0.11428    | 0.11428    |   0.0 |  0.07
Output  | 0.00015657 | 0.00015657 | 0.00015657 |   0.0 |  0.00
Modify  | 0.43972    | 0.43972    | 0.43972    |   0.0 |  0.25
Other   |            | 0.06608    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4232.00 ave        4232 max        4232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264756.0 ave      264756 max      264756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264756
Ave neighs/atom = 132.37800
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 = 252.887293711766, Press = -0.592344931318746
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16054.276   -16054.276   -16117.383   -16117.383    244.23351    244.23351    36260.169    36260.169   -149.77098   -149.77098 
   24000   -16049.653   -16049.653    -16115.79    -16115.79     255.9593     255.9593    36217.411    36217.411    2421.7968    2421.7968 
Loop time of 174.696 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.527 hours/ns, 5.724 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.08     | 174.08     | 174.08     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11299    | 0.11299    | 0.11299    |   0.0 |  0.06
Output  | 0.00015665 | 0.00015665 | 0.00015665 |   0.0 |  0.00
Modify  | 0.43453    | 0.43453    | 0.43453    |   0.0 |  0.25
Other   |            | 0.06657    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4259.00 ave        4259 max        4259 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264966.0 ave      264966 max      264966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264966
Ave neighs/atom = 132.48300
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 = 252.801145084727, Press = -1.62627704788869
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16049.653   -16049.653    -16115.79    -16115.79     255.9593     255.9593    36217.411    36217.411    2421.7968    2421.7968 
   25000   -16050.963   -16050.963    -16116.44    -16116.44    253.40511    253.40511    36257.951    36257.951    43.134381    43.134381 
Loop time of 175.194 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.665 hours/ns, 5.708 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.58     | 174.58     | 174.58     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11344    | 0.11344    | 0.11344    |   0.0 |  0.06
Output  | 0.00019481 | 0.00019481 | 0.00019481 |   0.0 |  0.00
Modify  | 0.43469    | 0.43469    | 0.43469    |   0.0 |  0.25
Other   |            | 0.06683    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4289.00 ave        4289 max        4289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265106.0 ave      265106 max      265106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265106
Ave neighs/atom = 132.55300
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 = 252.800897388363, Press = -2.83252030643624
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16050.963   -16050.963    -16116.44    -16116.44    253.40511    253.40511    36257.951    36257.951    43.134381    43.134381 
   26000   -16052.453   -16052.453   -16116.595   -16116.595    248.23661    248.23661     36305.12     36305.12   -2321.0358   -2321.0358 
Loop time of 174.776 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.549 hours/ns, 5.722 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.16     | 174.16     | 174.16     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11246    | 0.11246    | 0.11246    |   0.0 |  0.06
Output  | 0.00015487 | 0.00015487 | 0.00015487 |   0.0 |  0.00
Modify  | 0.43956    | 0.43956    | 0.43956    |   0.0 |  0.25
Other   |            | 0.06581    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4275.00 ave        4275 max        4275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264992.0 ave      264992 max      264992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264992
Ave neighs/atom = 132.49600
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 = 252.756427666591, Press = -0.299004351045909
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16052.453   -16052.453   -16116.595   -16116.595    248.23661    248.23661     36305.12     36305.12   -2321.0358   -2321.0358 
   27000   -16049.975   -16049.975   -16116.384   -16116.384    257.01043    257.01043    36249.753    36249.753    575.60501    575.60501 
Loop time of 173.925 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.312 hours/ns, 5.750 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.31     | 173.31     | 173.31     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11029    | 0.11029    | 0.11029    |   0.0 |  0.06
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.44118    | 0.44118    | 0.44118    |   0.0 |  0.25
Other   |            | 0.06624    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4249.00 ave        4249 max        4249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264488.0 ave      264488 max      264488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264488
Ave neighs/atom = 132.24400
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 = 252.710172734591, Press = -0.0442263468411776
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16049.975   -16049.975   -16116.384   -16116.384    257.01043    257.01043    36249.753    36249.753    575.60501    575.60501 
   28000   -16050.752   -16050.752   -16116.054   -16116.054    252.72448    252.72448    36228.875    36228.875    1638.9077    1638.9077 
Loop time of 175.223 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.673 hours/ns, 5.707 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.61     | 174.61     | 174.61     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11488    | 0.11488    | 0.11488    |   0.0 |  0.07
Output  | 0.00019223 | 0.00019223 | 0.00019223 |   0.0 |  0.00
Modify  | 0.43662    | 0.43662    | 0.43662    |   0.0 |  0.25
Other   |            | 0.06585    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4283.00 ave        4283 max        4283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265086.0 ave      265086 max      265086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265086
Ave neighs/atom = 132.54300
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 = 252.700838289949, Press = 0.315963653854425
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16050.752   -16050.752   -16116.054   -16116.054    252.72448    252.72448    36228.875    36228.875    1638.9077    1638.9077 
   29000   -16051.439   -16051.439   -16116.506   -16116.506    251.81698    251.81698    36261.515    36261.515   -78.563503   -78.563503 
Loop time of 175.188 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.663 hours/ns, 5.708 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.57     | 174.57     | 174.57     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11228    | 0.11228    | 0.11228    |   0.0 |  0.06
Output  | 0.00019369 | 0.00019369 | 0.00019369 |   0.0 |  0.00
Modify  | 0.43892    | 0.43892    | 0.43892    |   0.0 |  0.25
Other   |            | 0.06621    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4249.00 ave        4249 max        4249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265178.0 ave      265178 max      265178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265178
Ave neighs/atom = 132.58900
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 = 252.804528017278, Press = -0.663408046461823
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16051.439   -16051.439   -16116.506   -16116.506    251.81698    251.81698    36261.515    36261.515   -78.563503   -78.563503 
   30000   -16049.387   -16049.387   -16116.484   -16116.484    259.67426    259.67426    36246.281    36246.281    678.73433    678.73433 
Loop time of 173.162 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.499 ns/day, 48.101 hours/ns, 5.775 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.55     | 172.55     | 172.55     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1109     | 0.1109     | 0.1109     |   0.0 |  0.06
Output  | 0.00023568 | 0.00023568 | 0.00023568 |   0.0 |  0.00
Modify  | 0.43233    | 0.43233    | 0.43233    |   0.0 |  0.25
Other   |            | 0.06544    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4253.00 ave        4253 max        4253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265116.0 ave      265116 max      265116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265116
Ave neighs/atom = 132.55800
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 = 252.861652825623, Press = 0.694753591258842
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16049.387   -16049.387   -16116.484   -16116.484    259.67426    259.67426    36246.281    36246.281    678.73433    678.73433 
   31000   -16052.723   -16052.723   -16117.056   -16117.056    248.97562    248.97562    36215.523    36215.523    2201.1199    2201.1199 
Loop time of 175.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.665 hours/ns, 5.708 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.58     | 174.58     | 174.58     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11311    | 0.11311    | 0.11311    |   0.0 |  0.06
Output  | 0.00019757 | 0.00019757 | 0.00019757 |   0.0 |  0.00
Modify  | 0.43387    | 0.43387    | 0.43387    |   0.0 |  0.25
Other   |            | 0.06611    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4283.00 ave        4283 max        4283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265186.0 ave      265186 max      265186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265186
Ave neighs/atom = 132.59300
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 = 252.855411057268, Press = -0.0619370322369228
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16052.723   -16052.723   -16117.056   -16117.056    248.97562    248.97562    36215.523    36215.523    2201.1199    2201.1199 
   32000   -16047.975   -16047.975   -16113.011   -16113.011    251.69552    251.69552    36309.228    36309.228   -1915.6211   -1915.6211 
Loop time of 164.206 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.526 ns/day, 45.613 hours/ns, 6.090 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.64     | 163.64     | 163.64     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10734    | 0.10734    | 0.10734    |   0.0 |  0.07
Output  | 0.00015597 | 0.00015597 | 0.00015597 |   0.0 |  0.00
Modify  | 0.39839    | 0.39839    | 0.39839    |   0.0 |  0.24
Other   |            | 0.06284    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4270.00 ave        4270 max        4270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265612.0 ave      265612 max      265612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265612
Ave neighs/atom = 132.80600
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 = 252.906192388365, Press = -1.51169759114872
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16047.975   -16047.975   -16113.011   -16113.011    251.69552    251.69552    36309.228    36309.228   -1915.6211   -1915.6211 
   33000   -16052.761   -16052.761   -16117.333   -16117.333     249.8988     249.8988    36270.853    36270.853   -801.13947   -801.13947 
Loop time of 148.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.340 hours/ns, 6.719 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.31     | 148.31     | 148.31     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.07
Output  | 0.00015671 | 0.00015671 | 0.00015671 |   0.0 |  0.00
Modify  | 0.35032    | 0.35032    | 0.35032    |   0.0 |  0.24
Other   |            | 0.05881    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4266.00 ave        4266 max        4266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264004.0 ave      264004 max      264004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264004
Ave neighs/atom = 132.00200
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 = 252.938749051481, Press = -0.144026025319138
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16052.761   -16052.761   -16117.333   -16117.333     249.8988     249.8988    36270.853    36270.853   -801.13947   -801.13947 
   34000   -16050.598   -16050.598   -16115.825   -16115.825    252.43495    252.43495    36269.359    36269.359   -464.63586   -464.63586 
Loop time of 148.351 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.209 hours/ns, 6.741 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.85     | 147.85     | 147.85     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098575   | 0.098575   | 0.098575   |   0.0 |  0.07
Output  | 0.00015541 | 0.00015541 | 0.00015541 |   0.0 |  0.00
Modify  | 0.34795    | 0.34795    | 0.34795    |   0.0 |  0.23
Other   |            | 0.05869    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4229.00 ave        4229 max        4229 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265048.0 ave      265048 max      265048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265048
Ave neighs/atom = 132.52400
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 = 252.934967202208, Press = -0.992054135114581
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16050.598   -16050.598   -16115.825   -16115.825    252.43495    252.43495    36269.359    36269.359   -464.63586   -464.63586 
   35000   -16051.731   -16051.731   -16117.045   -16117.045    252.77388    252.77388    36269.918    36269.918   -563.70843   -563.70843 
Loop time of 148.612 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.281 hours/ns, 6.729 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.1      | 148.1      | 148.1      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099888   | 0.099888   | 0.099888   |   0.0 |  0.07
Output  | 0.00015667 | 0.00015667 | 0.00015667 |   0.0 |  0.00
Modify  | 0.34985    | 0.34985    | 0.34985    |   0.0 |  0.24
Other   |            | 0.05915    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4272.00 ave        4272 max        4272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      264900.0 ave      264900 max      264900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264900
Ave neighs/atom = 132.45000
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
36261.0185258434

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0