# 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 2.8296494334936138*${_u_distance}
variable latticeconst_converted equal 2.8296494334936138*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.82964943349361
Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXqdXLNx/Fe_nmFe.2021.mod.adp.txt Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22656.7650870723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22656.7650870723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22656.7650870723 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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/SM_906654900816_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1965966
  ghost atom cutoff = 8.1965966
  binsize = 4.0982983, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8665.0546   -8665.0546   -8751.1375   -8751.1375       333.15       333.15    22656.765    22656.765    4058.2806    4058.2806 
    1000   -8573.9623   -8573.9623   -8657.9225   -8657.9225    324.93475    324.93475    22918.446    22918.446    311.84123    311.84123 
Loop time of 82.9417 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.039 hours/ns, 12.057 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    | 81.861     | 81.861     | 81.861     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22144    | 0.22144    | 0.22144    |   0.0 |  0.27
Output  | 0.00038705 | 0.00038705 | 0.00038705 |   0.0 |  0.00
Modify  | 0.74713    | 0.74713    | 0.74713    |   0.0 |  0.90
Other   |            | 0.1118     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180000.0 ave      180000 max      180000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180000
Ave neighs/atom = 90.000000
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
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8573.9623   -8573.9623   -8657.9225   -8657.9225    324.93475    324.93475    22918.446    22918.446    311.84123    311.84123 
    2000   -8574.7239   -8574.7239   -8662.1367   -8662.1367    338.29671    338.29671    22939.986    22939.986   -1785.1875   -1785.1875 
Loop time of 77.4557 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.115 ns/day, 21.515 hours/ns, 12.911 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    | 76.452     | 76.452     | 76.452     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20805    | 0.20805    | 0.20805    |   0.0 |  0.27
Output  | 0.00027215 | 0.00027215 | 0.00027215 |   0.0 |  0.00
Modify  | 0.68957    | 0.68957    | 0.68957    |   0.0 |  0.89
Other   |            | 0.1062     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180081.0 ave      180081 max      180081 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180081
Ave neighs/atom = 90.040500
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
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8574.7239   -8574.7239   -8662.1367   -8662.1367    338.29671    338.29671    22939.986    22939.986   -1785.1875   -1785.1875 
    3000   -8576.3811   -8576.3811   -8659.6034   -8659.6034    322.07899    322.07899     22904.52     22904.52     1221.392     1221.392 
Loop time of 68.4882 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.262 ns/day, 19.025 hours/ns, 14.601 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.633     | 67.633     | 67.633     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18194    | 0.18194    | 0.18194    |   0.0 |  0.27
Output  | 0.00018829 | 0.00018829 | 0.00018829 |   0.0 |  0.00
Modify  | 0.5824     | 0.5824     | 0.5824     |   0.0 |  0.85
Other   |            | 0.0908     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179937.0 ave      179937 max      179937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179937
Ave neighs/atom = 89.968500
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
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8576.3811   -8576.3811   -8659.6034   -8659.6034    322.07899    322.07899     22904.52     22904.52     1221.392     1221.392 
    4000   -8573.2471   -8573.2471   -8666.1606   -8666.1606    359.58479    359.58479    22903.059    22903.059    925.93031    925.93031 
Loop time of 68.2467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.266 ns/day, 18.957 hours/ns, 14.653 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.381     | 67.381     | 67.381     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18348    | 0.18348    | 0.18348    |   0.0 |  0.27
Output  | 0.00026877 | 0.00026877 | 0.00026877 |   0.0 |  0.00
Modify  | 0.58932    | 0.58932    | 0.58932    |   0.0 |  0.86
Other   |            | 0.09302    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180151.0 ave      180151 max      180151 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180151
Ave neighs/atom = 90.075500
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
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8573.2471   -8573.2471   -8666.1606   -8666.1606    359.58479    359.58479    22903.059    22903.059    925.93031    925.93031 
    5000   -8577.2013   -8577.2013    -8660.743    -8660.743      323.315      323.315    22928.819    22928.819   -1026.5441   -1026.5441 
Loop time of 63.4572 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.627 hours/ns, 15.759 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.659     | 62.659     | 62.659     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17123    | 0.17123    | 0.17123    |   0.0 |  0.27
Output  | 0.00019179 | 0.00019179 | 0.00019179 |   0.0 |  0.00
Modify  | 0.54011    | 0.54011    | 0.54011    |   0.0 |  0.85
Other   |            | 0.08698    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180014.0 ave      180014 max      180014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180014
Ave neighs/atom = 90.007000
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 = 330.847858671466, Press = -318.987436869327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8577.2013   -8577.2013    -8660.743    -8660.743      323.315      323.315    22928.819    22928.819   -1026.5441   -1026.5441 
    6000   -8573.7873   -8573.7873    -8658.251    -8658.251    326.88329    326.88329    22935.671    22935.671   -1094.1425   -1094.1425 
Loop time of 63.0919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.369 ns/day, 17.526 hours/ns, 15.850 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    | 62.298     | 62.298     | 62.298     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16778    | 0.16778    | 0.16778    |   0.0 |  0.27
Output  | 0.00023284 | 0.00023284 | 0.00023284 |   0.0 |  0.00
Modify  | 0.541      | 0.541      | 0.541      |   0.0 |  0.86
Other   |            | 0.08471    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180040.0 ave      180040 max      180040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180040
Ave neighs/atom = 90.020000
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 = 332.482514974073, Press = 34.917210329118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8573.7873   -8573.7873    -8658.251    -8658.251    326.88329    326.88329    22935.671    22935.671   -1094.1425   -1094.1425 
    7000   -8578.0038   -8578.0038    -8666.343    -8666.343    341.88171    341.88171    22860.588    22860.588    3580.2287    3580.2287 
Loop time of 67.5567 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.279 ns/day, 18.766 hours/ns, 14.802 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.687     | 66.687     | 66.687     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18088    | 0.18088    | 0.18088    |   0.0 |  0.27
Output  | 0.00015759 | 0.00015759 | 0.00015759 |   0.0 |  0.00
Modify  | 0.59792    | 0.59792    | 0.59792    |   0.0 |  0.89
Other   |            | 0.09087    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180035.0 ave      180035 max      180035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180035
Ave neighs/atom = 90.017500
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 = 331.457514201477, Press = 23.0684418301512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8578.0038   -8578.0038    -8666.343    -8666.343    341.88171    341.88171    22860.588    22860.588    3580.2287    3580.2287 
    8000   -8572.0923   -8572.0923   -8662.8713   -8662.8713    351.32387    351.32387    22909.944    22909.944    601.48859    601.48859 
Loop time of 55.3227 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.562 ns/day, 15.367 hours/ns, 18.076 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.648     | 54.648     | 54.648     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14653    | 0.14653    | 0.14653    |   0.0 |  0.26
Output  | 0.00015202 | 0.00015202 | 0.00015202 |   0.0 |  0.00
Modify  | 0.45307    | 0.45307    | 0.45307    |   0.0 |  0.82
Other   |            | 0.07501    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180146.0 ave      180146 max      180146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180146
Ave neighs/atom = 90.073000
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 = 331.482011831123, Press = -25.3866848679515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8572.0923   -8572.0923   -8662.8713   -8662.8713    351.32387    351.32387    22909.944    22909.944    601.48859    601.48859 
    9000   -8577.6154   -8577.6154   -8664.0797   -8664.0797    334.62575    334.62575    22937.224    22937.224   -2164.1318   -2164.1318 
Loop time of 55.7897 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.549 ns/day, 15.497 hours/ns, 17.924 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.099     | 55.099     | 55.099     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.27
Output  | 0.00015235 | 0.00015235 | 0.00015235 |   0.0 |  0.00
Modify  | 0.46274    | 0.46274    | 0.46274    |   0.0 |  0.83
Other   |            | 0.07774    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180056.0 ave      180056 max      180056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180056
Ave neighs/atom = 90.028000
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 = 332.272837344317, Press = -3.32283388038618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8577.6154   -8577.6154   -8664.0797   -8664.0797    334.62575    334.62575    22937.224    22937.224   -2164.1318   -2164.1318 
   10000   -8573.2521   -8573.2521   -8659.2426   -8659.2426    332.79184    332.79184    22912.021    22912.021     577.0347     577.0347 
Loop time of 49.991 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.728 ns/day, 13.886 hours/ns, 20.004 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.372     | 49.372     | 49.372     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13655    | 0.13655    | 0.13655    |   0.0 |  0.27
Output  | 0.00015612 | 0.00015612 | 0.00015612 |   0.0 |  0.00
Modify  | 0.41067    | 0.41067    | 0.41067    |   0.0 |  0.82
Other   |            | 0.07121    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179991.0 ave      179991 max      179991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179991
Ave neighs/atom = 89.995500
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 = 332.726964962322, Press = 4.05749397844756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8573.2521   -8573.2521   -8659.2426   -8659.2426    332.79184    332.79184    22912.021    22912.021     577.0347     577.0347 
   11000   -8574.9843   -8574.9843   -8663.5049   -8663.5049    342.58418    342.58418     22901.29     22901.29    895.38089    895.38089 
Loop time of 48.5545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.779 ns/day, 13.487 hours/ns, 20.595 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.965     | 47.965     | 47.965     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13123    | 0.13123    | 0.13123    |   0.0 |  0.27
Output  | 0.00019236 | 0.00019236 | 0.00019236 |   0.0 |  0.00
Modify  | 0.38852    | 0.38852    | 0.38852    |   0.0 |  0.80
Other   |            | 0.06944    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180030.0 ave      180030 max      180030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180030
Ave neighs/atom = 90.015000
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 = 333.039195949384, Press = -0.994604770195317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8574.9843   -8574.9843   -8663.5049   -8663.5049    342.58418    342.58418     22901.29     22901.29    895.38089    895.38089 
   12000   -8577.3864   -8577.3864   -8661.5105   -8661.5105     325.5688     325.5688    22921.087    22921.087   -727.76929   -727.76929 
Loop time of 49.0615 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.761 ns/day, 13.628 hours/ns, 20.383 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.471     | 48.471     | 48.471     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.27
Output  | 0.0002334  | 0.0002334  | 0.0002334  |   0.0 |  0.00
Modify  | 0.38978    | 0.38978    | 0.38978    |   0.0 |  0.79
Other   |            | 0.06921    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180146.0 ave      180146 max      180146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180146
Ave neighs/atom = 90.073000
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 = 333.267461168389, Press = -8.09259123831481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8577.3864   -8577.3864   -8661.5105   -8661.5105     325.5688     325.5688    22921.087    22921.087   -727.76929   -727.76929 
   13000    -8573.986    -8573.986   -8661.6652   -8661.6652    339.32752    339.32752    22962.924    22962.924   -3593.9566   -3593.9566 
Loop time of 48.3436 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.787 ns/day, 13.429 hours/ns, 20.685 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.754     | 47.754     | 47.754     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13117    | 0.13117    | 0.13117    |   0.0 |  0.27
Output  | 0.00019132 | 0.00019132 | 0.00019132 |   0.0 |  0.00
Modify  | 0.38898    | 0.38898    | 0.38898    |   0.0 |  0.80
Other   |            | 0.06962    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180073.0 ave      180073 max      180073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180073
Ave neighs/atom = 90.036500
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 = 333.348040615565, Press = 2.09033416759703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8573.986    -8573.986   -8661.6652   -8661.6652    339.32752    339.32752    22962.924    22962.924   -3593.9566   -3593.9566 
   14000   -8577.0547   -8577.0547    -8662.548    -8662.548     330.8679     330.8679    22882.238    22882.238    2116.7175    2116.7175 
Loop time of 48.9886 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.764 ns/day, 13.608 hours/ns, 20.413 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.392     | 48.392     | 48.392     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13232    | 0.13232    | 0.13232    |   0.0 |  0.27
Output  | 0.00019876 | 0.00019876 | 0.00019876 |   0.0 |  0.00
Modify  | 0.39475    | 0.39475    | 0.39475    |   0.0 |  0.81
Other   |            | 0.06929    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179941.0 ave      179941 max      179941 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179941
Ave neighs/atom = 89.970500
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 = 333.323479147864, Press = 8.61678265254309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8577.0547   -8577.0547    -8662.548    -8662.548     330.8679     330.8679    22882.238    22882.238    2116.7175    2116.7175 
   15000   -8574.1703   -8574.1703   -8660.3795   -8660.3795    333.63872    333.63872    22897.506    22897.506    1583.7159    1583.7159 
Loop time of 49.589 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.742 ns/day, 13.775 hours/ns, 20.166 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    | 48.982     | 48.982     | 48.982     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13524    | 0.13524    | 0.13524    |   0.0 |  0.27
Output  | 0.000151   | 0.000151   | 0.000151   |   0.0 |  0.00
Modify  | 0.40213    | 0.40213    | 0.40213    |   0.0 |  0.81
Other   |            | 0.06943    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180121.0 ave      180121 max      180121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180121
Ave neighs/atom = 90.060500
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 = 333.569400248039, Press = -4.58473813838856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8574.1703   -8574.1703   -8660.3795   -8660.3795    333.63872    333.63872    22897.506    22897.506    1583.7159    1583.7159 
   16000   -8575.3521   -8575.3521   -8660.6472   -8660.6472    330.10088    330.10088    22923.776    22923.776   -733.87072   -733.87072 
Loop time of 49.1788 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.757 ns/day, 13.661 hours/ns, 20.334 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.587     | 48.587     | 48.587     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13135    | 0.13135    | 0.13135    |   0.0 |  0.27
Output  | 0.00015429 | 0.00015429 | 0.00015429 |   0.0 |  0.00
Modify  | 0.39153    | 0.39153    | 0.39153    |   0.0 |  0.80
Other   |            | 0.06922    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180139.0 ave      180139 max      180139 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180139
Ave neighs/atom = 90.069500
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 = 333.538564999801, Press = -2.90735045084702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8575.3521   -8575.3521   -8660.6472   -8660.6472    330.10088    330.10088    22923.776    22923.776   -733.87072   -733.87072 
   17000   -8575.8844   -8575.8844   -8662.6766   -8662.6766    335.89496    335.89496    22921.871    22921.871   -648.28392   -648.28392 
Loop time of 48.5086 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.781 ns/day, 13.475 hours/ns, 20.615 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.929     | 47.929     | 47.929     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12899    | 0.12899    | 0.12899    |   0.0 |  0.27
Output  | 0.0002391  | 0.0002391  | 0.0002391  |   0.0 |  0.00
Modify  | 0.38275    | 0.38275    | 0.38275    |   0.0 |  0.79
Other   |            | 0.06813    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180070.0 ave      180070 max      180070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180070
Ave neighs/atom = 90.035000
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 = 333.550970503099, Press = -0.870562057887835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8575.8844   -8575.8844   -8662.6766   -8662.6766    335.89496    335.89496    22921.871    22921.871   -648.28392   -648.28392 
   18000   -8572.5371   -8572.5371   -8660.9923   -8660.9923    342.33102    342.33102    22931.426    22931.426   -1025.1173   -1025.1173 
Loop time of 48.3281 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.788 ns/day, 13.424 hours/ns, 20.692 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.754     | 47.754     | 47.754     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12871    | 0.12871    | 0.12871    |   0.0 |  0.27
Output  | 0.00026455 | 0.00026455 | 0.00026455 |   0.0 |  0.00
Modify  | 0.37684    | 0.37684    | 0.37684    |   0.0 |  0.78
Other   |            | 0.06779    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180045.0 ave      180045 max      180045 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180045
Ave neighs/atom = 90.022500
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 = 333.604695425092, Press = 0.27512247399103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8572.5371   -8572.5371   -8660.9923   -8660.9923    342.33102    342.33102    22931.426    22931.426   -1025.1173   -1025.1173 
   19000   -8574.9395   -8574.9395   -8659.9181   -8659.9181    328.87583    328.87583    22913.893    22913.893    351.74295    351.74295 
Loop time of 49.4977 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.746 ns/day, 13.749 hours/ns, 20.203 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.89      | 48.89      | 48.89      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13437    | 0.13437    | 0.13437    |   0.0 |  0.27
Output  | 0.00015415 | 0.00015415 | 0.00015415 |   0.0 |  0.00
Modify  | 0.40197    | 0.40197    | 0.40197    |   0.0 |  0.81
Other   |            | 0.0716     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180021.0 ave      180021 max      180021 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180021
Ave neighs/atom = 90.010500
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 = 333.74946546028, Press = 2.12460057675227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8574.9395   -8574.9395   -8659.9181   -8659.9181    328.87583    328.87583    22913.893    22913.893    351.74295    351.74295 
   20000   -8573.7197   -8573.7197   -8660.5258   -8660.5258    335.94858    335.94858     22874.03     22874.03     3388.032     3388.032 
Loop time of 47.8608 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.805 ns/day, 13.295 hours/ns, 20.894 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.283     | 47.283     | 47.283     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12935    | 0.12935    | 0.12935    |   0.0 |  0.27
Output  | 0.00019507 | 0.00019507 | 0.00019507 |   0.0 |  0.00
Modify  | 0.38134    | 0.38134    | 0.38134    |   0.0 |  0.80
Other   |            | 0.06737    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180074.0 ave      180074 max      180074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180074
Ave neighs/atom = 90.037000
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 = 333.681122663033, Press = -1.4928898353647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8573.7197   -8573.7197   -8660.5258   -8660.5258    335.94858    335.94858     22874.03     22874.03     3388.032     3388.032 
   21000   -8576.2358   -8576.2358   -8659.8125   -8659.8125    323.45073    323.45073    22926.493    22926.493    -645.2658    -645.2658 
Loop time of 50.5807 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.708 ns/day, 14.050 hours/ns, 19.770 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.961     | 49.961     | 49.961     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13599    | 0.13599    | 0.13599    |   0.0 |  0.27
Output  | 0.00015146 | 0.00015146 | 0.00015146 |   0.0 |  0.00
Modify  | 0.41214    | 0.41214    | 0.41214    |   0.0 |  0.81
Other   |            | 0.07093    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180202.0 ave      180202 max      180202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180202
Ave neighs/atom = 90.101000
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 = 333.527090719337, Press = -6.74174384089211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8576.2358   -8576.2358   -8659.8125   -8659.8125    323.45073    323.45073    22926.493    22926.493    -645.2658    -645.2658 
   22000   -8573.5911   -8573.5911   -8659.3571   -8659.3571    331.92317    331.92317    22945.984    22945.984   -1947.7823   -1947.7823 
Loop time of 46.7885 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.997 hours/ns, 21.373 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.229     | 46.229     | 46.229     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12594    | 0.12594    | 0.12594    |   0.0 |  0.27
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.36748    | 0.36748    | 0.36748    |   0.0 |  0.79
Other   |            | 0.06631    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180086.0 ave      180086 max      180086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180086
Ave neighs/atom = 90.043000
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 = 333.362183339412, Press = 0.106139361756544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8573.5911   -8573.5911   -8659.3571   -8659.3571    331.92317    331.92317    22945.984    22945.984   -1947.7823   -1947.7823 
   23000   -8574.2347   -8574.2347   -8661.7442   -8661.7442    338.67082    338.67082    22913.296    22913.296    283.20207    283.20207 
Loop time of 46.0978 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.874 ns/day, 12.805 hours/ns, 21.693 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.544     | 45.544     | 45.544     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12359    | 0.12359    | 0.12359    |   0.0 |  0.27
Output  | 0.00015696 | 0.00015696 | 0.00015696 |   0.0 |  0.00
Modify  | 0.36345    | 0.36345    | 0.36345    |   0.0 |  0.79
Other   |            | 0.06626    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179999.0 ave      179999 max      179999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179999
Ave neighs/atom = 89.999500
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 = 333.322879115908, Press = 0.817505596758911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8574.2347   -8574.2347   -8661.7442   -8661.7442    338.67082    338.67082    22913.296    22913.296    283.20207    283.20207 
   24000   -8574.5308   -8574.5308   -8663.6975   -8663.6975    345.08439    345.08439    22908.653    22908.653    379.23425    379.23425 
Loop time of 46.4601 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.906 hours/ns, 21.524 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.901     | 45.901     | 45.901     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.27
Output  | 0.00040692 | 0.00040692 | 0.00040692 |   0.0 |  0.00
Modify  | 0.36681    | 0.36681    | 0.36681    |   0.0 |  0.79
Other   |            | 0.0664     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180027.0 ave      180027 max      180027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180027
Ave neighs/atom = 90.013500
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 = 333.259114952587, Press = -0.742282000661184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8574.5308   -8574.5308   -8663.6975   -8663.6975    345.08439    345.08439    22908.653    22908.653    379.23425    379.23425 
   25000   -8576.8667   -8576.8667   -8660.1184   -8660.1184    322.19254    322.19254    22917.219    22917.219    46.366846    46.366846 
Loop time of 46.5597 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.933 hours/ns, 21.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.995     | 45.995     | 45.995     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.27
Output  | 0.00020079 | 0.00020079 | 0.00020079 |   0.0 |  0.00
Modify  | 0.36993    | 0.36993    | 0.36993    |   0.0 |  0.79
Other   |            | 0.06812    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180134.0 ave      180134 max      180134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180134
Ave neighs/atom = 90.067000
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 = 333.239930339512, Press = -2.93073891932543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8576.8667   -8576.8667   -8660.1184   -8660.1184    322.19254    322.19254    22917.219    22917.219    46.366846    46.366846 
   26000   -8574.3214   -8574.3214   -8661.0074   -8661.0074    335.48377    335.48377    22950.555    22950.555    -2376.705    -2376.705 
Loop time of 46.3504 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.864 ns/day, 12.875 hours/ns, 21.575 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.79      | 45.79      | 45.79      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.27
Output  | 0.00015168 | 0.00015168 | 0.00015168 |   0.0 |  0.00
Modify  | 0.36687    | 0.36687    | 0.36687    |   0.0 |  0.79
Other   |            | 0.06665    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180076.0 ave      180076 max      180076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180076
Ave neighs/atom = 90.038000
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 = 333.086735948297, Press = 0.518947587348925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8574.3214   -8574.3214   -8661.0074   -8661.0074    335.48377    335.48377    22950.555    22950.555    -2376.705    -2376.705 
   27000   -8578.1112   -8578.1112   -8663.3553   -8663.3553    329.90337    329.90337    22878.676    22878.676    2604.9591    2604.9591 
Loop time of 46.0593 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.794 hours/ns, 21.711 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.504     | 45.504     | 45.504     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12468    | 0.12468    | 0.12468    |   0.0 |  0.27
Output  | 0.00019701 | 0.00019701 | 0.00019701 |   0.0 |  0.00
Modify  | 0.36405    | 0.36405    | 0.36405    |   0.0 |  0.79
Other   |            | 0.06678    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179951.0 ave      179951 max      179951 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179951
Ave neighs/atom = 89.975500
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 = 333.07176952308, Press = 3.98567717826075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8578.1112   -8578.1112   -8663.3553   -8663.3553    329.90337    329.90337    22878.676    22878.676    2604.9591    2604.9591 
   28000   -8577.7076   -8577.7076    -8663.651    -8663.651    332.60972    332.60972    22883.632    22883.632    2160.8519    2160.8519 
Loop time of 47.1616 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.832 ns/day, 13.100 hours/ns, 21.204 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.593     | 46.593     | 46.593     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12712    | 0.12712    | 0.12712    |   0.0 |  0.27
Output  | 0.00015565 | 0.00015565 | 0.00015565 |   0.0 |  0.00
Modify  | 0.37308    | 0.37308    | 0.37308    |   0.0 |  0.79
Other   |            | 0.06774    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180126.0 ave      180126 max      180126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180126
Ave neighs/atom = 90.063000
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 = 333.115589367346, Press = -3.60738455601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8577.7076   -8577.7076    -8663.651    -8663.651    332.60972    332.60972    22883.632    22883.632    2160.8519    2160.8519 
   29000   -8574.3078   -8574.3078   -8659.8437   -8659.8437    331.03275    331.03275    22938.057    22938.057   -1328.7614   -1328.7614 
Loop time of 46.6673 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.104     | 46.104     | 46.104     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.27
Output  | 0.00020182 | 0.00020182 | 0.00020182 |   0.0 |  0.00
Modify  | 0.37034    | 0.37034    | 0.37034    |   0.0 |  0.79
Other   |            | 0.06689    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180090.0 ave      180090 max      180090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180090
Ave neighs/atom = 90.045000
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 = 333.053912508212, Press = -1.17244243129866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8574.3078   -8574.3078   -8659.8437   -8659.8437    331.03275    331.03275    22938.057    22938.057   -1328.7614   -1328.7614 
   30000   -8579.3533   -8579.3533   -8663.4792   -8663.4792    325.57588    325.57588    22915.433    22915.433   -223.96263   -223.96263 
Loop time of 47.0445 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.068 hours/ns, 21.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.477     | 46.477     | 46.477     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12718    | 0.12718    | 0.12718    |   0.0 |  0.27
Output  | 0.00015251 | 0.00015251 | 0.00015251 |   0.0 |  0.00
Modify  | 0.3726     | 0.3726     | 0.3726     |   0.0 |  0.79
Other   |            | 0.06733    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179978.0 ave      179978 max      179978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179978
Ave neighs/atom = 89.989000
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 = 332.952839940296, Press = 0.760745443083871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8579.3533   -8579.3533   -8663.4792   -8663.4792    325.57588    325.57588    22915.433    22915.433   -223.96263   -223.96263 
   31000   -8575.3971   -8575.3971   -8663.2339   -8663.2339     339.9376     339.9376    22889.097    22889.097    1961.6409    1961.6409 
Loop time of 45.8956 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.883 ns/day, 12.749 hours/ns, 21.789 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.345     | 45.345     | 45.345     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12426    | 0.12426    | 0.12426    |   0.0 |  0.27
Output  | 0.00015265 | 0.00015265 | 0.00015265 |   0.0 |  0.00
Modify  | 0.3597     | 0.3597     | 0.3597     |   0.0 |  0.78
Other   |            | 0.06689    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180029.0 ave      180029 max      180029 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180029
Ave neighs/atom = 90.014500
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 = 332.948563035397, Press = -0.181647910724859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8575.3971   -8575.3971   -8663.2339   -8663.2339     339.9376     339.9376    22889.097    22889.097    1961.6409    1961.6409 
   32000   -8575.6964   -8575.6964   -8661.7524   -8661.7524    333.04571    333.04571    22922.187    22922.187   -347.14805   -347.14805 
Loop time of 46.457 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.905 hours/ns, 21.525 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.896     | 45.896     | 45.896     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12629    | 0.12629    | 0.12629    |   0.0 |  0.27
Output  | 0.00015287 | 0.00015287 | 0.00015287 |   0.0 |  0.00
Modify  | 0.36801    | 0.36801    | 0.36801    |   0.0 |  0.79
Other   |            | 0.06689    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180069.0 ave      180069 max      180069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180069
Ave neighs/atom = 90.034500
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 = 332.886845741732, Press = -4.09041376142426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8575.6964   -8575.6964   -8661.7524   -8661.7524    333.04571    333.04571    22922.187    22922.187   -347.14805   -347.14805 
   33000    -8574.992    -8574.992   -8661.4431   -8661.4431    334.57455    334.57455    22970.572    22970.572   -4076.7773   -4076.7773 
Loop time of 46.2951 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.860 hours/ns, 21.601 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.734     | 45.734     | 45.734     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12542    | 0.12542    | 0.12542    |   0.0 |  0.27
Output  | 0.00019485 | 0.00019485 | 0.00019485 |   0.0 |  0.00
Modify  | 0.36787    | 0.36787    | 0.36787    |   0.0 |  0.79
Other   |            | 0.06771    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180010.0 ave      180010 max      180010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180010
Ave neighs/atom = 90.005000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
22916.4591051242

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0