# 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 5.580486714839936*${_u_distance}
variable latticeconst_converted equal 5.580486714839936*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.58048671483994
Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
pair_coeff * * Ca
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173786.579609503    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173786.579609503*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173786.579609503 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_708495328010_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -7229.1439     -7229.1439     -7360          -7360           253.15         253.15         173786.58      173786.58      804.25939      804.25939    
      1000  -7105.5705     -7105.5705     -7240.3862     -7240.3862      260.80997      260.80997      177146.09      177146.09      183.54212      183.54212    
Loop time of 218.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.639 hours/ns, 4.581 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.06     | 217.06     | 217.06     |   0.0 | 99.43
Neigh   | 0.25917    | 0.25917    | 0.25917    |   0.0 |  0.12
Comm    | 0.12044    | 0.12044    | 0.12044    |   0.0 |  0.06
Output  | 0.00023676 | 0.00023676 | 0.00023676 |   0.0 |  0.00
Modify  | 0.76063    | 0.76063    | 0.76063    |   0.0 |  0.35
Other   |            | 0.09822    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       196226 ave      196226 max      196226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196226
Ave neighs/atom = 49.0565
Neighbor list builds = 7
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7105.5705     -7105.5705     -7240.3862     -7240.3862      260.80997      260.80997      177146.09      177146.09      183.54212      183.54212    
      2000  -7108.4315     -7108.4315     -7239.842      -7239.842       254.22266      254.22266      177308.85      177308.85      20.898619      20.898619    
Loop time of 194.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.000 hours/ns, 5.144 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.43     | 193.43     | 193.43     |   0.0 | 99.50
Neigh   | 0.13606    | 0.13606    | 0.13606    |   0.0 |  0.07
Comm    | 0.10336    | 0.10336    | 0.10336    |   0.0 |  0.05
Output  | 0.0002333  | 0.0002333  | 0.0002333  |   0.0 |  0.00
Modify  | 0.63836    | 0.63836    | 0.63836    |   0.0 |  0.33
Other   |            | 0.0919     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       197262 ave      197262 max      197262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197262
Ave neighs/atom = 49.3155
Neighbor list builds = 4
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7108.4315     -7108.4315     -7239.842      -7239.842       254.22266      254.22266      177308.85      177308.85      20.898619      20.898619    
      3000  -7115.1386     -7115.1386     -7241.3888     -7241.3888      244.23961      244.23961      177254.81      177254.81     -2.0709125     -2.0709125    
Loop time of 194.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.050 hours/ns, 5.139 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.51     | 193.51     | 193.51     |   0.0 | 99.45
Neigh   | 0.2385     | 0.2385     | 0.2385     |   0.0 |  0.12
Comm    | 0.10582    | 0.10582    | 0.10582    |   0.0 |  0.05
Output  | 0.0002335  | 0.0002335  | 0.0002335  |   0.0 |  0.00
Modify  | 0.63738    | 0.63738    | 0.63738    |   0.0 |  0.33
Other   |            | 0.09149    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       197600 ave      197600 max      197600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197600
Ave neighs/atom = 49.4
Neighbor list builds = 7
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7115.1386     -7115.1386     -7241.3888     -7241.3888      244.23961      244.23961      177254.81      177254.81     -2.0709125     -2.0709125    
      4000  -7104.0826     -7104.0826     -7236.6358     -7236.6358      256.43322      256.43322      177509.52      177509.52     -131.71209     -131.71209    
Loop time of 194.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.035 hours/ns, 5.141 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.49     | 193.49     | 193.49     |   0.0 | 99.47
Neigh   | 0.20394    | 0.20394    | 0.20394    |   0.0 |  0.10
Comm    | 0.10517    | 0.10517    | 0.10517    |   0.0 |  0.05
Output  | 0.00023376 | 0.00023376 | 0.00023376 |   0.0 |  0.00
Modify  | 0.63867    | 0.63867    | 0.63867    |   0.0 |  0.33
Other   |            | 0.09153    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       197218 ave      197218 max      197218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197218
Ave neighs/atom = 49.3045
Neighbor list builds = 6
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7104.0826     -7104.0826     -7236.6358     -7236.6358      256.43322      256.43322      177509.52      177509.52     -131.71209     -131.71209    
      5000  -7111.0436     -7111.0436     -7237.6173     -7237.6173      244.8655       244.8655       177412.17      177412.17     -75.474025     -75.474025    
Loop time of 194.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.054 hours/ns, 5.139 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.62     | 193.62     | 193.62     |   0.0 | 99.50
Neigh   | 0.13577    | 0.13577    | 0.13577    |   0.0 |  0.07
Comm    | 0.10418    | 0.10418    | 0.10418    |   0.0 |  0.05
Output  | 0.00019144 | 0.00019144 | 0.00019144 |   0.0 |  0.00
Modify  | 0.64077    | 0.64077    | 0.64077    |   0.0 |  0.33
Other   |            | 0.09172    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       197096 ave      197096 max      197096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197096
Ave neighs/atom = 49.274
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.852460576879, Press = 55.7761276376478
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7111.0436     -7111.0436     -7237.6173     -7237.6173      244.8655       244.8655       177412.17      177412.17     -75.474025     -75.474025    
      6000  -7107.0475     -7107.0475     -7239.6248     -7239.6248      256.47987      256.47987      177673.36      177673.36     -346.8185      -346.8185     
Loop time of 194.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.047 hours/ns, 5.140 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.44     | 193.44     | 193.44     |   0.0 | 99.42
Neigh   | 0.2717     | 0.2717     | 0.2717     |   0.0 |  0.14
Comm    | 0.1073     | 0.1073     | 0.1073     |   0.0 |  0.06
Output  | 0.00019042 | 0.00019042 | 0.00019042 |   0.0 |  0.00
Modify  | 0.66386    | 0.66386    | 0.66386    |   0.0 |  0.34
Other   |            | 0.09067    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       197410 ave      197410 max      197410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197410
Ave neighs/atom = 49.3525
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.49796483395, Press = -1.65349940492307
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7107.0475     -7107.0475     -7239.6248     -7239.6248      256.47987      256.47987      177673.36      177673.36     -346.8185      -346.8185     
      7000  -7109.9249     -7109.9249     -7239.6383     -7239.6383      250.93943      250.93943      177612.5       177612.5      -290.06784     -290.06784    
Loop time of 194.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.114 hours/ns, 5.133 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.68     | 193.68     | 193.68     |   0.0 | 99.42
Neigh   | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.14
Comm    | 0.10685    | 0.10685    | 0.10685    |   0.0 |  0.05
Output  | 0.00019121 | 0.00019121 | 0.00019121 |   0.0 |  0.00
Modify  | 0.66448    | 0.66448    | 0.66448    |   0.0 |  0.34
Other   |            | 0.09048    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       197046 ave      197046 max      197046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197046
Ave neighs/atom = 49.2615
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.080458437034, Press = -2.89700385916402
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7109.9249     -7109.9249     -7239.6383     -7239.6383      250.93943      250.93943      177612.5       177612.5      -290.06784     -290.06784    
      8000  -7109.7217     -7109.7217     -7236.6272     -7236.6272      245.50742      245.50742      177380.81      177380.81     -44.07711      -44.07711     
Loop time of 213.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.405 ns/day, 59.215 hours/ns, 4.691 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 211.92     | 211.92     | 211.92     |   0.0 | 99.41
Neigh   | 0.28512    | 0.28512    | 0.28512    |   0.0 |  0.13
Comm    | 0.11617    | 0.11617    | 0.11617    |   0.0 |  0.05
Output  | 0.00023138 | 0.00023138 | 0.00023138 |   0.0 |  0.00
Modify  | 0.75327    | 0.75327    | 0.75327    |   0.0 |  0.35
Other   |            | 0.09686    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       197192 ave      197192 max      197192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197192
Ave neighs/atom = 49.298
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237185221529, Press = -3.07040738883711
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7109.7217     -7109.7217     -7236.6272     -7236.6272      245.50742      245.50742      177380.81      177380.81     -44.07711      -44.07711     
      9000  -7109.7622     -7109.7622     -7236.3726     -7236.3726      244.93638      244.93638      177236.69      177236.69      97.353162      97.353162    
Loop time of 228.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.481 hours/ns, 4.376 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.33     | 227.33     | 227.33     |   0.0 | 99.47
Neigh   | 0.14683    | 0.14683    | 0.14683    |   0.0 |  0.06
Comm    | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.05
Output  | 0.00018806 | 0.00018806 | 0.00018806 |   0.0 |  0.00
Modify  | 0.83399    | 0.83399    | 0.83399    |   0.0 |  0.36
Other   |            | 0.1025     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       197144 ave      197144 max      197144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197144
Ave neighs/atom = 49.286
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.417810389748, Press = -1.01812469975641
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7109.7622     -7109.7622     -7236.3726     -7236.3726      244.93638      244.93638      177236.69      177236.69      97.353162      97.353162    
     10000  -7110.561      -7110.561      -7240.4617     -7240.4617      251.30161      251.30161      177191.86      177191.86      96.59655       96.59655     
Loop time of 229.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.612 hours/ns, 4.367 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.69     | 227.69     | 227.69     |   0.0 | 99.43
Neigh   | 0.2571     | 0.2571     | 0.2571     |   0.0 |  0.11
Comm    | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.05
Output  | 0.00019203 | 0.00019203 | 0.00019203 |   0.0 |  0.00
Modify  | 0.83377    | 0.83377    | 0.83377    |   0.0 |  0.36
Other   |            | 0.1021     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       197136 ave      197136 max      197136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197136
Ave neighs/atom = 49.284
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.358377754487, Press = -0.359716461136485
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7110.561      -7110.561      -7240.4617     -7240.4617      251.30161      251.30161      177191.86      177191.86      96.59655       96.59655     
     11000  -7102.9847     -7102.9847     -7237.2222     -7237.2222      259.6916       259.6916       177221.82      177221.82      158.17876      158.17876    
Loop time of 196.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.603 hours/ns, 5.087 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.47     | 195.47     | 195.47     |   0.0 | 99.44
Neigh   | 0.23903    | 0.23903    | 0.23903    |   0.0 |  0.12
Comm    | 0.10929    | 0.10929    | 0.10929    |   0.0 |  0.06
Output  | 0.00019256 | 0.00019256 | 0.00019256 |   0.0 |  0.00
Modify  | 0.66744    | 0.66744    | 0.66744    |   0.0 |  0.34
Other   |            | 0.08899    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       196982 ave      196982 max      196982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196982
Ave neighs/atom = 49.2455
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.535994095876, Press = 0.136562261300333
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -7102.9847     -7102.9847     -7237.2222     -7237.2222      259.6916       259.6916       177221.82      177221.82      158.17876      158.17876    
     12000  -7109.1927     -7109.1927     -7239.6579     -7239.6579      252.39368      252.39368      176981.9       176981.9       323.51417      323.51417    
Loop time of 196.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.513 hours/ns, 5.096 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.14     | 195.14     | 195.14     |   0.0 | 99.44
Neigh   | 0.23913    | 0.23913    | 0.23913    |   0.0 |  0.12
Comm    | 0.10911    | 0.10911    | 0.10911    |   0.0 |  0.06
Output  | 0.00019282 | 0.00019282 | 0.00019282 |   0.0 |  0.00
Modify  | 0.66631    | 0.66631    | 0.66631    |   0.0 |  0.34
Other   |            | 0.08857    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       197100 ave      197100 max      197100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197100
Ave neighs/atom = 49.275
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.517919627045, Press = 1.29275873815817
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7109.1927     -7109.1927     -7239.6579     -7239.6579      252.39368      252.39368      176981.9       176981.9       323.51417      323.51417    
     13000  -7110.2535     -7110.2535     -7240.0078     -7240.0078      251.01853      251.01853      177113.67      177113.67      189.52325      189.52325    
Loop time of 196.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.489 hours/ns, 5.098 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.02     | 195.02     | 195.02     |   0.0 | 99.42
Neigh   | 0.27319    | 0.27319    | 0.27319    |   0.0 |  0.14
Comm    | 0.10931    | 0.10931    | 0.10931    |   0.0 |  0.06
Output  | 0.00019403 | 0.00019403 | 0.00019403 |   0.0 |  0.00
Modify  | 0.66677    | 0.66677    | 0.66677    |   0.0 |  0.34
Other   |            | 0.08875    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3819 ave        3819 max        3819 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:       197262 ave      197262 max      197262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197262
Ave neighs/atom = 49.3155
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.504245016032, Press = 1.50288823316933
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7110.2535     -7110.2535     -7240.0078     -7240.0078      251.01853      251.01853      177113.67      177113.67      189.52325      189.52325    
     14000  -7108.3097     -7108.3097     -7240.8274     -7240.8274      256.36454      256.36454      177355.88      177355.88     -58.303069     -58.303069    
Loop time of 196.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.508 hours/ns, 5.096 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.12     | 195.12     | 195.12     |   0.0 | 99.44
Neigh   | 0.23929    | 0.23929    | 0.23929    |   0.0 |  0.12
Comm    | 0.10888    | 0.10888    | 0.10888    |   0.0 |  0.06
Output  | 0.00047979 | 0.00047979 | 0.00047979 |   0.0 |  0.00
Modify  | 0.66747    | 0.66747    | 0.66747    |   0.0 |  0.34
Other   |            | 0.08862    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3819 ave        3819 max        3819 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:       197414 ave      197414 max      197414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197414
Ave neighs/atom = 49.3535
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.326389020405, Press = 0.737152355259621
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -7108.3097     -7108.3097     -7240.8274     -7240.8274      256.36454      256.36454      177355.88      177355.88     -58.303069     -58.303069    
     15000  -7107.9114     -7107.9114     -7239.1725     -7239.1725      253.93361      253.93361      177379.08      177379.08     -42.260363     -42.260363    
Loop time of 196.198 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.499 hours/ns, 5.097 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.09     | 195.09     | 195.09     |   0.0 | 99.44
Neigh   | 0.23964    | 0.23964    | 0.23964    |   0.0 |  0.12
Comm    | 0.10946    | 0.10946    | 0.10946    |   0.0 |  0.06
Output  | 0.00023117 | 0.00023117 | 0.00023117 |   0.0 |  0.00
Modify  | 0.66689    | 0.66689    | 0.66689    |   0.0 |  0.34
Other   |            | 0.08868    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       197400 ave      197400 max      197400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197400
Ave neighs/atom = 49.35
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.277264884051, Press = 0.335724283875029
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -7107.9114     -7107.9114     -7239.1725     -7239.1725      253.93361      253.93361      177379.08      177379.08     -42.260363     -42.260363    
     16000  -7111.252      -7111.252      -7242.8376     -7242.8376      254.5613       254.5613       177367.65      177367.65     -105.54164     -105.54164    
Loop time of 195.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.433 hours/ns, 5.103 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.06     | 195.06     | 195.06     |   0.0 | 99.54
Neigh   | 0.034313   | 0.034313   | 0.034313   |   0.0 |  0.02
Comm    | 0.1055     | 0.1055     | 0.1055     |   0.0 |  0.05
Output  | 0.0002319  | 0.0002319  | 0.0002319  |   0.0 |  0.00
Modify  | 0.66709    | 0.66709    | 0.66709    |   0.0 |  0.34
Other   |            | 0.08971    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       197252 ave      197252 max      197252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197252
Ave neighs/atom = 49.313
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
177311.012473177

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0