# 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 2.863657310605049*${_u_distance}
variable latticeconst_converted equal 2.863657310605049*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365731060505
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5168277961    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5168277961*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5168277961 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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_150993986463_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8504.2527     -8504.2527     -8580          -8580           293.15         293.15         23483.517      23483.517      3445.2866      3445.2866    
      1000  -8425.0239     -8425.0239     -8497.9604     -8497.9604      282.27172      282.27172      23692.276      23692.276      2408.0418      2408.0418    
Loop time of 21.7291 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.976 ns/day, 6.036 hours/ns, 46.021 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.648     | 21.648     | 21.648     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01529    | 0.01529    | 0.01529    |   0.0 |  0.07
Output  | 0.0001249  | 0.0001249  | 0.0001249  |   0.0 |  0.00
Modify  | 0.060282   | 0.060282   | 0.060282   |   0.0 |  0.28
Other   |            | 0.005614   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8425.0239     -8425.0239     -8497.9604     -8497.9604      282.27172      282.27172      23692.276      23692.276      2408.0418      2408.0418    
      2000  -8425.4004     -8425.4004     -8500.2416     -8500.2416      289.64312      289.64312      23725.037      23725.037     -178.5232      -178.5232     
Loop time of 24.4702 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.531 ns/day, 6.797 hours/ns, 40.866 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.388     | 24.388     | 24.388     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015876   | 0.015876   | 0.015876   |   0.0 |  0.06
Output  | 5.6937e-05 | 5.6937e-05 | 5.6937e-05 |   0.0 |  0.00
Modify  | 0.060551   | 0.060551   | 0.060551   |   0.0 |  0.25
Other   |            | 0.005645   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128062 ave      128062 max      128062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128062
Ave neighs/atom = 64.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8425.4004     -8425.4004     -8500.2416     -8500.2416      289.64312      289.64312      23725.037      23725.037     -178.5232      -178.5232     
      3000  -8426.809      -8426.809      -8497.7632     -8497.7632      274.60014      274.60014      23739.586      23739.586     -1024.9432     -1024.9432    
Loop time of 25.0284 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.452 ns/day, 6.952 hours/ns, 39.955 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.946     | 24.946     | 24.946     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015934   | 0.015934   | 0.015934   |   0.0 |  0.06
Output  | 4.1337e-05 | 4.1337e-05 | 4.1337e-05 |   0.0 |  0.00
Modify  | 0.060813   | 0.060813   | 0.060813   |   0.0 |  0.24
Other   |            | 0.005687   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128078 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8426.809      -8426.809      -8497.7632     -8497.7632      274.60014      274.60014      23739.586      23739.586     -1024.9432     -1024.9432    
      4000  -8424.0945     -8424.0945     -8502.4446     -8502.4446      303.22271      303.22271      23759.323      23759.323     -2785.8961     -2785.8961    
Loop time of 24.8216 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.481 ns/day, 6.895 hours/ns, 40.288 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.74      | 24.74      | 24.74      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015704   | 0.015704   | 0.015704   |   0.0 |  0.06
Output  | 8.3197e-05 | 8.3197e-05 | 8.3197e-05 |   0.0 |  0.00
Modify  | 0.060456   | 0.060456   | 0.060456   |   0.0 |  0.24
Other   |            | 0.005651   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128040 ave      128040 max      128040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128040
Ave neighs/atom = 64.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8424.0945     -8424.0945     -8502.4446     -8502.4446      303.22271      303.22271      23759.323      23759.323     -2785.8961     -2785.8961    
      5000  -8427.0408     -8427.0408     -8501.1089     -8501.1089      286.65155      286.65155      23754.254      23754.254     -2415.6515     -2415.6515    
Loop time of 24.8062 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.483 ns/day, 6.891 hours/ns, 40.312 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.725     | 24.725     | 24.725     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015128   | 0.015128   | 0.015128   |   0.0 |  0.06
Output  | 3.3633e-05 | 3.3633e-05 | 3.3633e-05 |   0.0 |  0.00
Modify  | 0.060101   | 0.060101   | 0.060101   |   0.0 |  0.24
Other   |            | 0.005576   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128008 ave      128008 max      128008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128008
Ave neighs/atom = 64.004
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 = 293.418488573909, Press = -145.778488308888
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8427.0408     -8427.0408     -8501.1089     -8501.1089      286.65155      286.65155      23754.254      23754.254     -2415.6515     -2415.6515    
      6000  -8425.4554     -8425.4554     -8501.9076     -8501.9076      295.87768      295.87768      23740.732      23740.732     -1536.6526     -1536.6526    
Loop time of 24.7849 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.486 ns/day, 6.885 hours/ns, 40.347 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.699     | 24.699     | 24.699     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016176   | 0.016176   | 0.016176   |   0.0 |  0.07
Output  | 4.1157e-05 | 4.1157e-05 | 4.1157e-05 |   0.0 |  0.00
Modify  | 0.063453   | 0.063453   | 0.063453   |   0.0 |  0.26
Other   |            | 0.005751   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128024 ave      128024 max      128024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128024
Ave neighs/atom = 64.012
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 = 292.01260216549, Press = -19.8351688883026
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8425.4554     -8425.4554     -8501.9076     -8501.9076      295.87768      295.87768      23740.732      23740.732     -1536.6526     -1536.6526    
      7000  -8422.887      -8422.887      -8498.9469     -8498.9469      294.35987      294.35987      23721.445      23721.445      286.42315      286.42315    
Loop time of 24.7603 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.489 ns/day, 6.878 hours/ns, 40.387 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.676     | 24.676     | 24.676     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015773   | 0.015773   | 0.015773   |   0.0 |  0.06
Output  | 3.2921e-05 | 3.2921e-05 | 3.2921e-05 |   0.0 |  0.00
Modify  | 0.063032   | 0.063032   | 0.063032   |   0.0 |  0.25
Other   |            | 0.005685   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4115 ave        4115 max        4115 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:       128030 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015
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 = 292.820591321661, Press = -14.660988407761
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8422.887      -8422.887      -8498.9469     -8498.9469      294.35987      294.35987      23721.445      23721.445      286.42315      286.42315    
      8000  -8426.7698     -8426.7698     -8502.4698     -8502.4698      292.96648      292.96648      23701.017      23701.017      1239.758       1239.758     
Loop time of 24.8784 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.473 ns/day, 6.911 hours/ns, 40.195 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.795     | 24.795     | 24.795     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01542    | 0.01542    | 0.01542    |   0.0 |  0.06
Output  | 8.0542e-05 | 8.0542e-05 | 8.0542e-05 |   0.0 |  0.00
Modify  | 0.062683   | 0.062683   | 0.062683   |   0.0 |  0.25
Other   |            | 0.005637   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4113 ave        4113 max        4113 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:       128026 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013
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 = 293.160436262301, Press = -13.1960206594905
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8426.7698     -8426.7698     -8502.4698     -8502.4698      292.96648      292.96648      23701.017      23701.017      1239.758       1239.758     
      9000  -8423.0518     -8423.0518     -8501.8866     -8501.8866      305.09876      305.09876      23672.344      23672.344      3499.2638      3499.2638    
Loop time of 24.8926 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.471 ns/day, 6.915 hours/ns, 40.173 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.809     | 24.809     | 24.809     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015468   | 0.015468   | 0.015468   |   0.0 |  0.06
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.062814   | 0.062814   | 0.062814   |   0.0 |  0.25
Other   |            | 0.005646   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128024 ave      128024 max      128024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128024
Ave neighs/atom = 64.012
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 = 293.542530045409, Press = -3.92103096826358
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8423.0518     -8423.0518     -8501.8866     -8501.8866      305.09876      305.09876      23672.344      23672.344      3499.2638      3499.2638    
     10000  -8426.7252     -8426.7252     -8501.6701     -8501.6701      290.04449      290.04449      23682.882      23682.882      2586.9922      2586.9922    
Loop time of 24.9648 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.461 ns/day, 6.935 hours/ns, 40.056 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.881     | 24.881     | 24.881     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015525   | 0.015525   | 0.015525   |   0.0 |  0.06
Output  | 3.5467e-05 | 3.5467e-05 | 3.5467e-05 |   0.0 |  0.00
Modify  | 0.062738   | 0.062738   | 0.062738   |   0.0 |  0.25
Other   |            | 0.005639   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128044 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022
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 = 293.816279220524, Press = 7.53014383030853
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8426.7252     -8426.7252     -8501.6701     -8501.6701      290.04449      290.04449      23682.882      23682.882      2586.9922      2586.9922    
     11000  -8422.0423     -8422.0423     -8499.8227     -8499.8227      301.01822      301.01822      23710.964      23710.964      1134.5101      1134.5101    
Loop time of 24.8691 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.474 ns/day, 6.908 hours/ns, 40.210 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.785     | 24.785     | 24.785     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015353   | 0.015353   | 0.015353   |   0.0 |  0.06
Output  | 3.3874e-05 | 3.3874e-05 | 3.3874e-05 |   0.0 |  0.00
Modify  | 0.062663   | 0.062663   | 0.062663   |   0.0 |  0.25
Other   |            | 0.005646   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128056 ave      128056 max      128056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128056
Ave neighs/atom = 64.028
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 = 294.029500215212, Press = 6.74871515349487
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8422.0423     -8422.0423     -8499.8227     -8499.8227      301.01822      301.01822      23710.964      23710.964      1134.5101      1134.5101    
     12000  -8426.1649     -8426.1649     -8500.4486     -8500.4486      287.48547      287.48547      23722.22       23722.22      -91.301447     -91.301447    
Loop time of 24.8915 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.471 ns/day, 6.914 hours/ns, 40.174 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.808     | 24.808     | 24.808     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015377   | 0.015377   | 0.015377   |   0.0 |  0.06
Output  | 3.3703e-05 | 3.3703e-05 | 3.3703e-05 |   0.0 |  0.00
Modify  | 0.062697   | 0.062697   | 0.062697   |   0.0 |  0.25
Other   |            | 0.005645   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128080 ave      128080 max      128080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128080
Ave neighs/atom = 64.04
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 = 294.131637882459, Press = 9.46566573801482
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8426.1649     -8426.1649     -8500.4486     -8500.4486      287.48547      287.48547      23722.22       23722.22      -91.301447     -91.301447    
     13000  -8420.6507     -8420.6507     -8499.5574     -8499.5574      305.37704      305.37704      23732.837      23732.837     -289.23817     -289.23817    
Loop time of 24.9235 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.467 ns/day, 6.923 hours/ns, 40.123 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.84      | 24.84      | 24.84      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015546   | 0.015546   | 0.015546   |   0.0 |  0.06
Output  | 3.2831e-05 | 3.2831e-05 | 3.2831e-05 |   0.0 |  0.00
Modify  | 0.062732   | 0.062732   | 0.062732   |   0.0 |  0.25
Other   |            | 0.005624   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 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:       128034 ave      128034 max      128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
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 = 294.269640444561, Press = 6.90228858891914
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8420.6507     -8420.6507     -8499.5574     -8499.5574      305.37704      305.37704      23732.837      23732.837     -289.23817     -289.23817    
     14000  -8425.929      -8425.929      -8500.2078     -8500.2078      287.46683      287.46683      23738.818      23738.818     -1013.7762     -1013.7762    
Loop time of 24.9177 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.467 ns/day, 6.922 hours/ns, 40.132 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.834     | 24.834     | 24.834     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015377   | 0.015377   | 0.015377   |   0.0 |  0.06
Output  | 5.5164e-05 | 5.5164e-05 | 5.5164e-05 |   0.0 |  0.00
Modify  | 0.062982   | 0.062982   | 0.062982   |   0.0 |  0.25
Other   |            | 0.005676   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128046 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023
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 = 294.254650679389, Press = 4.67993015460134
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8425.929      -8425.929      -8500.2078     -8500.2078      287.46683      287.46683      23738.818      23738.818     -1013.7762     -1013.7762    
     15000  -8425.7448     -8425.7448     -8501.3077     -8501.3077      292.43621      292.43621      23754.326      23754.326     -2297.7484     -2297.7484    
Loop time of 24.9316 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.465 ns/day, 6.925 hours/ns, 40.110 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.848     | 24.848     | 24.848     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015311   | 0.015311   | 0.015311   |   0.0 |  0.06
Output  | 4.7149e-05 | 4.7149e-05 | 4.7149e-05 |   0.0 |  0.00
Modify  | 0.062825   | 0.062825   | 0.062825   |   0.0 |  0.25
Other   |            | 0.005675   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128028 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014
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 = 294.191642102872, Press = 1.41229783868615
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8425.7448     -8425.7448     -8501.3077     -8501.3077      292.43621      292.43621      23754.326      23754.326     -2297.7484     -2297.7484    
     16000  -8428.5226     -8428.5226     -8502.4001     -8502.4001      285.91346      285.91346      23742.401      23742.401     -1812.0266     -1812.0266    
Loop time of 24.924 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.467 ns/day, 6.923 hours/ns, 40.122 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.84      | 24.84      | 24.84      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01544    | 0.01544    | 0.01544    |   0.0 |  0.06
Output  | 3.8923e-05 | 3.8923e-05 | 3.8923e-05 |   0.0 |  0.00
Modify  | 0.062902   | 0.062902   | 0.062902   |   0.0 |  0.25
Other   |            | 0.0057     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128020 ave      128020 max      128020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128020
Ave neighs/atom = 64.01
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 = 293.889433627271, Press = -1.84168680911592
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8428.5226     -8428.5226     -8502.4001     -8502.4001      285.91346      285.91346      23742.401      23742.401     -1812.0266     -1812.0266    
     17000  -8425.9191     -8425.9191     -8502.8484     -8502.8484      297.7243       297.7243       23732.167      23732.167     -999.57226     -999.57226    
Loop time of 24.9771 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.459 ns/day, 6.938 hours/ns, 40.037 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.892     | 24.892     | 24.892     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015802   | 0.015802   | 0.015802   |   0.0 |  0.06
Output  | 4.0877e-05 | 4.0877e-05 | 4.0877e-05 |   0.0 |  0.00
Modify  | 0.063301   | 0.063301   | 0.063301   |   0.0 |  0.25
Other   |            | 0.005727   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128052 ave      128052 max      128052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128052
Ave neighs/atom = 64.026
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 = 293.839042800818, Press = -2.29796908201378
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8425.9191     -8425.9191     -8502.8484     -8502.8484      297.7243       297.7243       23732.167      23732.167     -999.57226     -999.57226    
     18000  -8423.7666     -8423.7666     -8501.4594     -8501.4594      300.67939      300.67939      23711.28       23711.28       766.23559      766.23559    
Loop time of 24.9949 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.457 ns/day, 6.943 hours/ns, 40.008 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.911     | 24.911     | 24.911     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015381   | 0.015381   | 0.015381   |   0.0 |  0.06
Output  | 3.3793e-05 | 3.3793e-05 | 3.3793e-05 |   0.0 |  0.00
Modify  | 0.062857   | 0.062857   | 0.062857   |   0.0 |  0.25
Other   |            | 0.005645   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128026 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013
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 = 293.644093532862, Press = -2.453725921639
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8423.7666     -8423.7666     -8501.4594     -8501.4594      300.67939      300.67939      23711.28       23711.28       766.23559      766.23559    
     19000  -8428.3826     -8428.3826     -8503.553      -8503.553       290.91711      290.91711      23653.776      23653.776      4411.425       4411.425     
Loop time of 25.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.974 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.931     | 24.931     | 24.931     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015528   | 0.015528   | 0.015528   |   0.0 |  0.06
Output  | 3.4625e-05 | 3.4625e-05 | 3.4625e-05 |   0.0 |  0.00
Modify  | 0.063223   | 0.063223   | 0.063223   |   0.0 |  0.25
Other   |            | 0.005723   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128014 ave      128014 max      128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007
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 = 293.48714346137, Press = -1.43363384602608
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8428.3826     -8428.3826     -8503.553      -8503.553       290.91711      290.91711      23653.776      23653.776      4411.425       4411.425     
     20000  -8425.6073     -8425.6073     -8501.8177     -8501.8177      294.94207      294.94207      23685.177      23685.177      2569.1585      2569.1585    
Loop time of 24.9791 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.459 ns/day, 6.939 hours/ns, 40.033 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.895     | 24.895     | 24.895     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015441   | 0.015441   | 0.015441   |   0.0 |  0.06
Output  | 3.3202e-05 | 3.3202e-05 | 3.3202e-05 |   0.0 |  0.00
Modify  | 0.063166   | 0.063166   | 0.063166   |   0.0 |  0.25
Other   |            | 0.005753   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128058 ave      128058 max      128058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128058
Ave neighs/atom = 64.029
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 = 293.286657910698, Press = 2.74225445249418
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8425.6073     -8425.6073     -8501.8177     -8501.8177      294.94207      294.94207      23685.177      23685.177      2569.1585      2569.1585    
     21000  -8427.2433     -8427.2433     -8502.9985     -8502.9985      293.1802       293.1802       23704.618      23704.618      1012.8165      1012.8165    
Loop time of 24.9556 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.462 ns/day, 6.932 hours/ns, 40.071 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.871     | 24.871     | 24.871     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015716   | 0.015716   | 0.015716   |   0.0 |  0.06
Output  | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 |   0.0 |  0.00
Modify  | 0.063155   | 0.063155   | 0.063155   |   0.0 |  0.25
Other   |            | 0.005708   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128032 ave      128032 max      128032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128032
Ave neighs/atom = 64.016
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 = 293.252094027662, Press = 3.2931683159916
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8427.2433     -8427.2433     -8502.9985     -8502.9985      293.1802       293.1802       23704.618      23704.618      1012.8165      1012.8165    
     22000  -8423.2448     -8423.2448     -8499.5668     -8499.5668      295.37387      295.37387      23727.561      23727.561     -69.467639     -69.467639    
Loop time of 24.9027 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.469 ns/day, 6.917 hours/ns, 40.156 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.819     | 24.819     | 24.819     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01532    | 0.01532    | 0.01532    |   0.0 |  0.06
Output  | 3.8783e-05 | 3.8783e-05 | 3.8783e-05 |   0.0 |  0.00
Modify  | 0.062813   | 0.062813   | 0.062813   |   0.0 |  0.25
Other   |            | 0.005715   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128054 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027
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 = 293.121521604355, Press = 3.49937117422787
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8423.2448     -8423.2448     -8499.5668     -8499.5668      295.37387      295.37387      23727.561      23727.561     -69.467639     -69.467639    
     23000  -8427.9157     -8427.9157     -8502.6887     -8502.6887      289.37928      289.37928      23744.876      23744.876     -1990.7042     -1990.7042    
Loop time of 24.8738 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.474 ns/day, 6.909 hours/ns, 40.203 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.789     | 24.789     | 24.789     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015596   | 0.015596   | 0.015596   |   0.0 |  0.06
Output  | 0.00010364 | 0.00010364 | 0.00010364 |   0.0 |  0.00
Modify  | 0.063177   | 0.063177   | 0.063177   |   0.0 |  0.25
Other   |            | 0.005651   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 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:       128062 ave      128062 max      128062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128062
Ave neighs/atom = 64.031
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 = 293.059355352867, Press = 2.81092017476944
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8427.9157     -8427.9157     -8502.6887     -8502.6887      289.37928      289.37928      23744.876      23744.876     -1990.7042     -1990.7042    
     24000  -8423.5413     -8423.5413     -8500.1442     -8500.1442      296.4612       296.4612       23783.837      23783.837     -4056.8484     -4056.8484    
Loop time of 25.0321 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.452 ns/day, 6.953 hours/ns, 39.949 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.948     | 24.948     | 24.948     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015392   | 0.015392   | 0.015392   |   0.0 |  0.06
Output  | 3.2891e-05 | 3.2891e-05 | 3.2891e-05 |   0.0 |  0.00
Modify  | 0.063083   | 0.063083   | 0.063083   |   0.0 |  0.25
Other   |            | 0.005702   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128040 ave      128040 max      128040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128040
Ave neighs/atom = 64.02
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 = 292.966659483934, Press = 0.605730911960306
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8423.5413     -8423.5413     -8500.1442     -8500.1442      296.4612       296.4612       23783.837      23783.837     -4056.8484     -4056.8484    
     25000  -8423.8467     -8423.8467     -8499.1488     -8499.1488      291.42661      291.42661      23759.436      23759.436     -2368.7252     -2368.7252    
Loop time of 25.0733 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.446 ns/day, 6.965 hours/ns, 39.883 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.988     | 24.988     | 24.988     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015697   | 0.015697   | 0.015697   |   0.0 |  0.06
Output  | 9.4848e-05 | 9.4848e-05 | 9.4848e-05 |   0.0 |  0.00
Modify  | 0.063393   | 0.063393   | 0.063393   |   0.0 |  0.25
Other   |            | 0.005731   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128050 ave      128050 max      128050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128050
Ave neighs/atom = 64.025
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 = 292.974839743572, Press = -0.950442221894222
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8423.8467     -8423.8467     -8499.1488     -8499.1488      291.42661      291.42661      23759.436      23759.436     -2368.7252     -2368.7252    
     26000  -8425.0585     -8425.0585     -8501.5102     -8501.5102      295.87597      295.87597      23725.336      23725.336     -262.42813     -262.42813    
Loop time of 25.186 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.430 ns/day, 6.996 hours/ns, 39.705 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.102     | 25.102     | 25.102     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015387   | 0.015387   | 0.015387   |   0.0 |  0.06
Output  | 3.4044e-05 | 3.4044e-05 | 3.4044e-05 |   0.0 |  0.00
Modify  | 0.062914   | 0.062914   | 0.062914   |   0.0 |  0.25
Other   |            | 0.005643   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128036 ave      128036 max      128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23721.9238688783

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0