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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.459976688027382*${_u_distance}
variable latticeconst_converted equal 2.459976688027382*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.45997668802738
Lattice spacing in x,y,z = 2.4599767 2.4599767 2.4599767
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767)
  create_atoms CPU = 0.000 seconds

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

kim_interactions Mo

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

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


mass          1 ${mass_converted}
mass          1 95.94

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 14886.5127798101 Angstroms^3

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

variable temp_converted equal 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_677328661525_000#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -25281.954     -25281.954     -25357.701     -25357.701      293.15         293.15         14886.513      14886.513      5434.9525      5434.9525    
      1000  -25206.864     -25206.864     -25282.73      -25282.73       293.60646      293.60646      14934.401      14934.401      4266.2386      4266.2386    
Loop time of 123.909 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.419 hours/ns, 8.070 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.7      | 123.7      | 123.7      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029707   | 0.029707   | 0.029707   |   0.0 |  0.02
Output  | 0.0001777  | 0.0001777  | 0.0001777  |   0.0 |  0.00
Modify  | 0.15703    | 0.15703    | 0.15703    |   0.0 |  0.13
Other   |            | 0.02545    |            |       |  0.02

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

Total # of neighbors = 516000
Ave neighs/atom = 258
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -25206.864     -25206.864     -25282.73      -25282.73       293.60646      293.60646      14934.401      14934.401      4266.2386      4266.2386    
      2000  -25203.074     -25203.074     -25281.426     -25281.426      303.22711      303.22711      14937.61       14937.61       3352.2475      3352.2475    
Loop time of 117.15 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.738 ns/day, 32.542 hours/ns, 8.536 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.01     | 117.01     | 117.01     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032648   | 0.032648   | 0.032648   |   0.0 |  0.03
Output  | 0.0001311  | 0.0001311  | 0.0001311  |   0.0 |  0.00
Modify  | 0.090617   | 0.090617   | 0.090617   |   0.0 |  0.08
Other   |            | 0.01548    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515962 ave      515962 max      515962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515962
Ave neighs/atom = 257.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -25203.074     -25203.074     -25281.426     -25281.426      303.22711      303.22711      14937.61       14937.61       3352.2475      3352.2475    
      3000  -25208.207     -25208.207     -25282.078     -25282.078      285.88736      285.88736      14944.267      14944.267     -337.29044     -337.29044    
Loop time of 81.3587 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.062 ns/day, 22.600 hours/ns, 12.291 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.18      | 81.18      | 81.18      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038637   | 0.038637   | 0.038637   |   0.0 |  0.05
Output  | 8.1423e-05 | 8.1423e-05 | 8.1423e-05 |   0.0 |  0.00
Modify  | 0.12923    | 0.12923    | 0.12923    |   0.0 |  0.16
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515968 ave      515968 max      515968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515968
Ave neighs/atom = 257.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -25208.207     -25208.207     -25282.078     -25282.078      285.88736      285.88736      14944.267      14944.267     -337.29044     -337.29044    
      4000  -25203.224     -25203.224     -25280.134     -25280.134      297.64922      297.64922      14941.114      14941.114      1917.7774      1917.7774    
Loop time of 85.6727 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.008 ns/day, 23.798 hours/ns, 11.672 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.318     | 85.318     | 85.318     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098605   | 0.098605   | 0.098605   |   0.0 |  0.12
Output  | 0.03866    | 0.03866    | 0.03866    |   0.0 |  0.05
Modify  | 0.18009    | 0.18009    | 0.18009    |   0.0 |  0.21
Other   |            | 0.03708    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515950 ave      515950 max      515950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515950
Ave neighs/atom = 257.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -25203.224     -25203.224     -25280.134     -25280.134      297.64922      297.64922      14941.114      14941.114      1917.7774      1917.7774    
      5000  -25207.603     -25207.603     -25281.68      -25281.68       286.68436      286.68436      14944.784      14944.784     -672.57246     -672.57246    
Loop time of 78.9859 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.094 ns/day, 21.941 hours/ns, 12.660 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.855     | 78.855     | 78.855     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026433   | 0.026433   | 0.026433   |   0.0 |  0.03
Output  | 0.00029929 | 0.00029929 | 0.00029929 |   0.0 |  0.00
Modify  | 0.095717   | 0.095717   | 0.095717   |   0.0 |  0.12
Other   |            | 0.008873   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515950 ave      515950 max      515950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515950
Ave neighs/atom = 257.975
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 = 287.827968885517, Press = 13.0881997328067
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -25207.603     -25207.603     -25281.68      -25281.68       286.68436      286.68436      14944.784      14944.784     -672.57246     -672.57246    
      6000  -25206.796     -25206.796     -25280.053     -25280.053      283.51081      283.51081      14951.13       14951.13      -3380.5494     -3380.5494    
Loop time of 75.1211 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.150 ns/day, 20.867 hours/ns, 13.312 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.003     | 75.003     | 75.003     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028138   | 0.028138   | 0.028138   |   0.0 |  0.04
Output  | 8.4929e-05 | 8.4929e-05 | 8.4929e-05 |   0.0 |  0.00
Modify  | 0.078829   | 0.078829   | 0.078829   |   0.0 |  0.10
Other   |            | 0.01128    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515962 ave      515962 max      515962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515962
Ave neighs/atom = 257.981
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 = 293.646761545891, Press = -84.6533127202218
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -25206.796     -25206.796     -25280.053     -25280.053      283.51081      283.51081      14951.13       14951.13      -3380.5494     -3380.5494    
      7000  -25206.833     -25206.833     -25280.998     -25280.998      287.02711      287.02711      14946.362      14946.362     -1186.1267     -1186.1267    
Loop time of 71.2446 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.213 ns/day, 19.790 hours/ns, 14.036 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.042     | 71.042     | 71.042     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05205    | 0.05205    | 0.05205    |   0.0 |  0.07
Output  | 0.00014328 | 0.00014328 | 0.00014328 |   0.0 |  0.00
Modify  | 0.13667    | 0.13667    | 0.13667    |   0.0 |  0.19
Other   |            | 0.01346    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515950 ave      515950 max      515950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515950
Ave neighs/atom = 257.975
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 = 292.722838255438, Press = -21.5661424509868
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -25206.833     -25206.833     -25280.998     -25280.998      287.02711      287.02711      14946.362      14946.362     -1186.1267     -1186.1267    
      8000  -25209.417     -25209.417     -25283.99      -25283.99       288.60422      288.60422      14944.578      14944.578     -348.50585     -348.50585    
Loop time of 69.6426 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.241 ns/day, 19.345 hours/ns, 14.359 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.485     | 69.485     | 69.485     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026508   | 0.026508   | 0.026508   |   0.0 |  0.04
Output  | 6.3429e-05 | 6.3429e-05 | 6.3429e-05 |   0.0 |  0.00
Modify  | 0.12201    | 0.12201    | 0.12201    |   0.0 |  0.18
Other   |            | 0.008646   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515954 ave      515954 max      515954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515954
Ave neighs/atom = 257.977
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 = 292.771015853234, Press = -22.5225417166585
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -25209.417     -25209.417     -25283.99      -25283.99       288.60422      288.60422      14944.578      14944.578     -348.50585     -348.50585    
      9000  -25204.179     -25204.179     -25281.597     -25281.597      299.61563      299.61563      14944.518      14944.518      249.59063      249.59063    
Loop time of 55.2343 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.564 ns/day, 15.343 hours/ns, 18.105 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.116     | 55.116     | 55.116     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028281   | 0.028281   | 0.028281   |   0.0 |  0.05
Output  | 6.3219e-05 | 6.3219e-05 | 6.3219e-05 |   0.0 |  0.00
Modify  | 0.06805    | 0.06805    | 0.06805    |   0.0 |  0.12
Other   |            | 0.02143    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515940 ave      515940 max      515940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515940
Ave neighs/atom = 257.97
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 = 292.687856998811, Press = -20.5838912312446
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -25204.179     -25204.179     -25281.597     -25281.597      299.61563      299.61563      14944.518      14944.518      249.59063      249.59063    
     10000  -25208.375     -25208.375     -25283.109     -25283.109      289.22834      289.22834      14940.279      14940.279      1588.3076      1588.3076    
Loop time of 58.4241 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.479 ns/day, 16.229 hours/ns, 17.116 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.3       | 58.3       | 58.3       |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02645    | 0.02645    | 0.02645    |   0.0 |  0.05
Output  | 5.2388e-05 | 5.2388e-05 | 5.2388e-05 |   0.0 |  0.00
Modify  | 0.08902    | 0.08902    | 0.08902    |   0.0 |  0.15
Other   |            | 0.008656   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515946 ave      515946 max      515946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515946
Ave neighs/atom = 257.973
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 = 292.281515353977, Press = -14.9093951424926
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -25208.375     -25208.375     -25283.109     -25283.109      289.22834      289.22834      14940.279      14940.279      1588.3076      1588.3076    
     11000  -25204.455     -25204.455     -25281.637     -25281.637      298.70256      298.70256      14946.766      14946.766     -1222.9396     -1222.9396    
Loop time of 59.5122 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.452 ns/day, 16.531 hours/ns, 16.803 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.4       | 59.4       | 59.4       |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026239   | 0.026239   | 0.026239   |   0.0 |  0.04
Output  | 7.3087e-05 | 7.3087e-05 | 7.3087e-05 |   0.0 |  0.00
Modify  | 0.077877   | 0.077877   | 0.077877   |   0.0 |  0.13
Other   |            | 0.008462   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515926 ave      515926 max      515926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515926
Ave neighs/atom = 257.963
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 = 292.000498920681, Press = -18.3558062006643
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -25204.455     -25204.455     -25281.637     -25281.637      298.70256      298.70256      14946.766      14946.766     -1222.9396     -1222.9396    
     12000  -25205.995     -25205.995     -25281.433     -25281.433      291.95493      291.95493      14935.746      14935.746      3770.7448      3770.7448    
Loop time of 52.9385 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.632 ns/day, 14.705 hours/ns, 18.890 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.836     | 52.836     | 52.836     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026355   | 0.026355   | 0.026355   |   0.0 |  0.05
Output  | 7.453e-05  | 7.453e-05  | 7.453e-05  |   0.0 |  0.00
Modify  | 0.067076   | 0.067076   | 0.067076   |   0.0 |  0.13
Other   |            | 0.008965   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515934 ave      515934 max      515934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515934
Ave neighs/atom = 257.967
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 = 291.96776615798, Press = -17.5659986091918
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -25205.995     -25205.995     -25281.433     -25281.433      291.95493      291.95493      14935.746      14935.746      3770.7448      3770.7448    
     13000  -25202.039     -25202.039     -25280.162     -25280.162      302.34465      302.34465      14933.282      14933.282      5603.4398      5603.4398    
Loop time of 58.5517 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.476 ns/day, 16.264 hours/ns, 17.079 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.438     | 58.438     | 58.438     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02733    | 0.02733    | 0.02733    |   0.0 |  0.05
Output  | 7.445e-05  | 7.445e-05  | 7.445e-05  |   0.0 |  0.00
Modify  | 0.077957   | 0.077957   | 0.077957   |   0.0 |  0.13
Other   |            | 0.008296   |            |       |  0.01

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

Total # of neighbors = 515972
Ave neighs/atom = 257.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.391428979848, Press = -11.7964030226409
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -25202.039     -25202.039     -25280.162     -25280.162      302.34465      302.34465      14933.282      14933.282      5603.4398      5603.4398    
     14000  -25204.287     -25204.287     -25281.659     -25281.659      299.43608      299.43608      14927.198      14927.198      7934.3451      7934.3451    
Loop time of 52.4721 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.647 ns/day, 14.576 hours/ns, 19.058 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.334     | 52.334     | 52.334     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037799   | 0.037799   | 0.037799   |   0.0 |  0.07
Output  | 5.6185e-05 | 5.6185e-05 | 5.6185e-05 |   0.0 |  0.00
Modify  | 0.091994   | 0.091994   | 0.091994   |   0.0 |  0.18
Other   |            | 0.008533   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515954 ave      515954 max      515954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515954
Ave neighs/atom = 257.977
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 = 292.558591522198, Press = -10.7297067673703
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -25204.287     -25204.287     -25281.659     -25281.659      299.43608      299.43608      14927.198      14927.198      7934.3451      7934.3451    
     15000  -25206.025     -25206.025     -25280.274     -25280.274      287.35123      287.35123      14937.468      14937.468      3103.0941      3103.0941    
Loop time of 49.7049 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.807 hours/ns, 20.119 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.6       | 49.6       | 49.6       |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027476   | 0.027476   | 0.027476   |   0.0 |  0.06
Output  | 7.1153e-05 | 7.1153e-05 | 7.1153e-05 |   0.0 |  0.00
Modify  | 0.067395   | 0.067395   | 0.067395   |   0.0 |  0.14
Other   |            | 0.009805   |            |       |  0.02

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

Total # of neighbors = 515982
Ave neighs/atom = 257.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.716325167394, Press = -5.15341483011323
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -25206.025     -25206.025     -25280.274     -25280.274      287.35123      287.35123      14937.468      14937.468      3103.0941      3103.0941    
     16000  -25204.423     -25204.423     -25280.807     -25280.807      295.61408      295.61408      14939.924      14939.924      1900.8316      1900.8316    
Loop time of 49.0449 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.762 ns/day, 13.624 hours/ns, 20.389 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.933     | 48.933     | 48.933     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036819   | 0.036819   | 0.036819   |   0.0 |  0.08
Output  | 5.9983e-05 | 5.9983e-05 | 5.9983e-05 |   0.0 |  0.00
Modify  | 0.066788   | 0.066788   | 0.066788   |   0.0 |  0.14
Other   |            | 0.007799   |            |       |  0.02

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

Total # of neighbors = 515976
Ave neighs/atom = 257.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.495235808801, Press = -3.48915117302666
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -25204.423     -25204.423     -25280.807     -25280.807      295.61408      295.61408      14939.924      14939.924      1900.8316      1900.8316    
     17000  -25207.92      -25207.92      -25282.357     -25282.357      288.07645      288.07645      14939.17       14939.17       1872.2386      1872.2386    
Loop time of 56.9141 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.518 ns/day, 15.809 hours/ns, 17.570 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.788     | 56.788     | 56.788     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048296   | 0.048296   | 0.048296   |   0.0 |  0.08
Output  | 0.00013314 | 0.00013314 | 0.00013314 |   0.0 |  0.00
Modify  | 0.067942   | 0.067942   | 0.067942   |   0.0 |  0.12
Other   |            | 0.009748   |            |       |  0.02

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

Total # of neighbors = 515974
Ave neighs/atom = 257.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.523820574188, Press = -3.8123685440097
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -25207.92      -25207.92      -25282.357     -25282.357      288.07645      288.07645      14939.17       14939.17       1872.2386      1872.2386    
     18000  -25203.443     -25203.443     -25279.822     -25279.822      295.59823      295.59823      14940.162      14940.162      1852.737       1852.737     
Loop time of 56.0989 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.540 ns/day, 15.583 hours/ns, 17.826 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.942     | 55.942     | 55.942     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039404   | 0.039404   | 0.039404   |   0.0 |  0.07
Output  | 0.00010855 | 0.00010855 | 0.00010855 |   0.0 |  0.00
Modify  | 0.09858    | 0.09858    | 0.09858    |   0.0 |  0.18
Other   |            | 0.0191     |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515970 ave      515970 max      515970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515970
Ave neighs/atom = 257.985
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 = 292.539671259913, Press = 3.77953072957795
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -25203.443     -25203.443     -25279.822     -25279.822      295.59823      295.59823      14940.162      14940.162      1852.737       1852.737     
     19000  -25208.051     -25208.051     -25283.613     -25283.613      292.43364      292.43364      14950.385      14950.385     -4256.8063     -4256.8063    
Loop time of 52.6367 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.641 ns/day, 14.621 hours/ns, 18.998 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.503     | 52.503     | 52.503     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037451   | 0.037451   | 0.037451   |   0.0 |  0.07
Output  | 4.0536e-05 | 4.0536e-05 | 4.0536e-05 |   0.0 |  0.00
Modify  | 0.088004   | 0.088004   | 0.088004   |   0.0 |  0.17
Other   |            | 0.008092   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515956 ave      515956 max      515956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515956
Ave neighs/atom = 257.978
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 = 292.616520963811, Press = 8.88808309295027
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -25208.051     -25208.051     -25283.613     -25283.613      292.43364      292.43364      14950.385      14950.385     -4256.8063     -4256.8063    
     20000  -25206.194     -25206.194     -25283.386     -25283.386      298.74235      298.74235      14946.608      14946.608     -1921.3631     -1921.3631    
Loop time of 47.42 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.822 ns/day, 13.172 hours/ns, 21.088 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.318     | 47.318     | 47.318     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026069   | 0.026069   | 0.026069   |   0.0 |  0.05
Output  | 8.1613e-05 | 8.1613e-05 | 8.1613e-05 |   0.0 |  0.00
Modify  | 0.067136   | 0.067136   | 0.067136   |   0.0 |  0.14
Other   |            | 0.008221   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515962 ave      515962 max      515962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515962
Ave neighs/atom = 257.981
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 = 292.729787794185, Press = 0.79059177736639
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -25206.194     -25206.194     -25283.386     -25283.386      298.74235      298.74235      14946.608      14946.608     -1921.3631     -1921.3631    
     21000  -25205.166     -25205.166     -25281.573     -25281.573      295.70376      295.70376      14956.889      14956.889     -6041.7822     -6041.7822    
Loop time of 45.1548 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.913 ns/day, 12.543 hours/ns, 22.146 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.055     | 45.055     | 45.055     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02541    | 0.02541    | 0.02541    |   0.0 |  0.06
Output  | 6.6063e-05 | 6.6063e-05 | 6.6063e-05 |   0.0 |  0.00
Modify  | 0.066324   | 0.066324   | 0.066324   |   0.0 |  0.15
Other   |            | 0.007828   |            |       |  0.02

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

Total # of neighbors = 515966
Ave neighs/atom = 257.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.842522224145, Press = 1.07308594416875
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -25205.166     -25205.166     -25281.573     -25281.573      295.70376      295.70376      14956.889      14956.889     -6041.7822     -6041.7822    
     22000  -25207.14      -25207.14      -25281.54      -25281.54       287.93641      287.93641      14955.452      14955.452     -6014.1356     -6014.1356    
Loop time of 45.3512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.905 ns/day, 12.598 hours/ns, 22.050 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.252     | 45.252     | 45.252     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025399   | 0.025399   | 0.025399   |   0.0 |  0.06
Output  | 5.4372e-05 | 5.4372e-05 | 5.4372e-05 |   0.0 |  0.00
Modify  | 0.066323   | 0.066323   | 0.066323   |   0.0 |  0.15
Other   |            | 0.007683   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       515942 ave      515942 max      515942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515942
Ave neighs/atom = 257.971
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
14944.0345831929

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0