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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.228    44984.228    7196.9642    7196.9642 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09992    293.09992    45275.238    45275.238    1980.7074    1980.7074 
Loop time of 180.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.479 ns/day, 50.082 hours/ns, 5.546 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.71     | 179.71     | 179.71     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1314     | 0.1314     | 0.1314     |   0.0 |  0.07
Output  | 6.11e-05   | 6.11e-05   | 6.11e-05   |   0.0 |  0.00
Modify  | 0.41322    | 0.41322    | 0.41322    |   0.0 |  0.23
Other   |            | 0.03734    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.52000e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58327.354   -58327.354   -58630.405   -58630.405    293.09992    293.09992    45275.238    45275.238    1980.7074    1980.7074 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78647    284.78647    45288.184    45288.184   -1018.6069   -1018.6069 
Loop time of 187.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.946 hours/ns, 5.347 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.37     | 186.37     | 186.37     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14513    | 0.14513    | 0.14513    |   0.0 |  0.08
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.40242    | 0.40242    | 0.40242    |   0.0 |  0.22
Other   |            | 0.08681    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54300e+06 ave   1.543e+06 max   1.543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543002
Ave neighs/atom = 192.87525
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78647    284.78647    45288.184    45288.184   -1018.6069   -1018.6069 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41094    293.41094    45293.881    45293.881    -1006.387    -1006.387 
Loop time of 186.866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.907 hours/ns, 5.351 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.27     | 186.27     | 186.27     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13567    | 0.13567    | 0.13567    |   0.0 |  0.07
Output  | 6.06e-05   | 6.06e-05   | 6.06e-05   |   0.0 |  0.00
Modify  | 0.41957    | 0.41957    | 0.41957    |   0.0 |  0.22
Other   |            | 0.03712    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53954e+06 ave 1.53954e+06 max 1.53954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539540
Ave neighs/atom = 192.44250
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41094    293.41094    45293.881    45293.881    -1006.387    -1006.387 
    4000   -58348.227   -58348.227   -58652.772   -58652.772      294.545      294.545    45280.908    45280.908   -5.3430461   -5.3430461 
Loop time of 179.882 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.480 ns/day, 49.967 hours/ns, 5.559 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.37     | 179.37     | 179.37     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085844   | 0.085844   | 0.085844   |   0.0 |  0.05
Output  | 5.61e-05   | 5.61e-05   | 5.61e-05   |   0.0 |  0.00
Modify  | 0.38251    | 0.38251    | 0.38251    |   0.0 |  0.21
Other   |            | 0.0459     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53923e+06 ave 1.53923e+06 max 1.53923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539226
Ave neighs/atom = 192.40325
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58348.227   -58348.227   -58652.772   -58652.772      294.545      294.545    45280.908    45280.908   -5.3430461   -5.3430461 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60309    294.60309     45255.57     45255.57    2129.8306    2129.8306 
Loop time of 188.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.224 hours/ns, 5.319 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.53     | 187.53     | 187.53     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087269   | 0.087269   | 0.087269   |   0.0 |  0.05
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.34847    | 0.34847    | 0.34847    |   0.0 |  0.19
Other   |            | 0.03934    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53989e+06 ave 1.53989e+06 max 1.53989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539886
Ave neighs/atom = 192.48575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.764881110208, Press = -88.1948003106876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60309    294.60309     45255.57     45255.57    2129.8306    2129.8306 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21093    294.21093    45256.379    45256.379    2631.0979    2631.0979 
Loop time of 188.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.371 hours/ns, 5.304 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.97     | 187.97     | 187.97     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10467    | 0.10467    | 0.10467    |   0.0 |  0.06
Output  | 4.2e-05    | 4.2e-05    | 4.2e-05    |   0.0 |  0.00
Modify  | 0.42624    | 0.42624    | 0.42624    |   0.0 |  0.23
Other   |            | 0.03662    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54108e+06 ave 1.54108e+06 max 1.54108e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541078
Ave neighs/atom = 192.63475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.778597421644, Press = -82.2532888847489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21093    294.21093    45256.379    45256.379    2631.0979    2631.0979 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53277    288.53277    45296.748    45296.748   -1731.7415   -1731.7415 
Loop time of 192.935 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.448 ns/day, 53.593 hours/ns, 5.183 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.36     | 192.36     | 192.36     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12485    | 0.12485    | 0.12485    |   0.0 |  0.06
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.41726    | 0.41726    | 0.41726    |   0.0 |  0.22
Other   |            | 0.03697    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541426
Ave neighs/atom = 192.67825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.980364064533, Press = -58.880398645381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53277    288.53277    45296.748    45296.748   -1731.7415   -1731.7415 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36714    294.36714     45304.36     45304.36   -2065.1591   -2065.1591 
Loop time of 186.587 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.830 hours/ns, 5.359 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.99     | 185.99     | 185.99     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.07
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.41053    | 0.41053    | 0.41053    |   0.0 |  0.22
Other   |            | 0.05733    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53904e+06 ave 1.53904e+06 max 1.53904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539040
Ave neighs/atom = 192.38000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.104942302268, Press = -10.6754322707767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36714    294.36714     45304.36     45304.36   -2065.1591   -2065.1591 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68646    294.68646     45285.18     45285.18   -620.80932   -620.80932 
Loop time of 182.401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.474 ns/day, 50.667 hours/ns, 5.482 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.94     | 181.94     | 181.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10522    | 0.10522    | 0.10522    |   0.0 |  0.06
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.3186     | 0.3186     | 0.3186     |   0.0 |  0.17
Other   |            | 0.03662    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53975e+06 ave 1.53975e+06 max 1.53975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539746
Ave neighs/atom = 192.46825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.026816896872, Press = -0.430112680588414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68646    294.68646     45285.18     45285.18   -620.80932   -620.80932 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85391    289.85391    45267.111    45267.111    1315.8873    1315.8873 
Loop time of 184.571 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.270 hours/ns, 5.418 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.02     | 184.02     | 184.02     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084712   | 0.084712   | 0.084712   |   0.0 |  0.05
Output  | 5.43e-05   | 5.43e-05   | 5.43e-05   |   0.0 |  0.00
Modify  | 0.42793    | 0.42793    | 0.42793    |   0.0 |  0.23
Other   |            | 0.03675    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53952e+06 ave 1.53952e+06 max 1.53952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539520
Ave neighs/atom = 192.44000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.12319197689, Press = -0.461169179706833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85391    289.85391    45267.111    45267.111    1315.8873    1315.8873 
   11000   -58343.511   -58343.511   -58648.764   -58648.764    295.22865    295.22865    45262.216    45262.216    2061.1471    2061.1471 
Loop time of 189.225 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.563 hours/ns, 5.285 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.72     | 188.72     | 188.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087991   | 0.087991   | 0.087991   |   0.0 |  0.05
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.38006    | 0.38006    | 0.38006    |   0.0 |  0.20
Other   |            | 0.03735    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54076e+06 ave 1.54076e+06 max 1.54076e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540760
Ave neighs/atom = 192.59500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.084060789765, Press = -8.74283582488921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58343.511   -58343.511   -58648.764   -58648.764    295.22865    295.22865    45262.216    45262.216    2061.1471    2061.1471 
   12000   -58351.824   -58351.824   -58651.929   -58651.929    290.24988    290.24988    45283.305    45283.305   -314.73418   -314.73418 
Loop time of 185.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.398 hours/ns, 5.404 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.51     | 184.51     | 184.51     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085336   | 0.085336   | 0.085336   |   0.0 |  0.05
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.37943    | 0.37943    | 0.37943    |   0.0 |  0.21
Other   |            | 0.05678    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54176e+06 ave 1.54176e+06 max 1.54176e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541756
Ave neighs/atom = 192.71950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.200873661751, Press = -13.6424523200983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58351.824   -58351.824   -58651.929   -58651.929    290.24988    290.24988    45283.305    45283.305   -314.73418   -314.73418 
   13000   -58347.018   -58347.018    -58649.47    -58649.47     292.5202     292.5202        45315        45315   -3112.9319   -3112.9319 
Loop time of 187.744 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.151 hours/ns, 5.326 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.13     | 187.13     | 187.13     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11113    | 0.11113    | 0.11113    |   0.0 |  0.06
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.46373    | 0.46373    | 0.46373    |   0.0 |  0.25
Other   |            | 0.03691    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54000e+06 ave    1.54e+06 max    1.54e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540004
Ave neighs/atom = 192.50050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.29204511945, Press = -7.78233537591351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58347.018   -58347.018    -58649.47    -58649.47     292.5202     292.5202        45315        45315   -3112.9319   -3112.9319 
   14000   -58345.639   -58345.639   -58650.546   -58650.546    294.89505    294.89505    45303.855    45303.855   -2100.5033   -2100.5033 
Loop time of 185.336 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.482 hours/ns, 5.396 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.8      | 184.8      | 184.8      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085277   | 0.085277   | 0.085277   |   0.0 |  0.05
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.40873    | 0.40873    | 0.40873    |   0.0 |  0.22
Other   |            | 0.03684    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53865e+06 ave 1.53865e+06 max 1.53865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538650
Ave neighs/atom = 192.33125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219808338361, Press = 2.72700363139156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.639   -58345.639   -58650.546   -58650.546    294.89505    294.89505    45303.855    45303.855   -2100.5033   -2100.5033 
   15000   -58356.668   -58356.668   -58655.551   -58655.551    289.06785    289.06785    45262.546    45262.546    1322.6936    1322.6936 
Loop time of 185.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.411 hours/ns, 5.403 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.53     | 184.53     | 184.53     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0856     | 0.0856     | 0.0856     |   0.0 |  0.05
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.42243    | 0.42243    | 0.42243    |   0.0 |  0.23
Other   |            | 0.0372     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53866e+06 ave 1.53866e+06 max 1.53866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538658
Ave neighs/atom = 192.33225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.173656067228, Press = 3.00711964847662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58356.668   -58356.668   -58655.551   -58655.551    289.06785    289.06785    45262.546    45262.546    1322.6936    1322.6936 
   16000    -58346.12    -58346.12   -58649.439   -58649.439    293.35892    293.35892    45260.531    45260.531    2223.1954    2223.1954 
Loop time of 186.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.751 hours/ns, 5.368 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.78     | 185.78     | 185.78     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10524    | 0.10524    | 0.10524    |   0.0 |  0.06
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.38248    | 0.38248    | 0.38248    |   0.0 |  0.21
Other   |            | 0.03696    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540570
Ave neighs/atom = 192.57125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.081287639854, Press = -2.45826780407471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58346.12    -58346.12   -58649.439   -58649.439    293.35892    293.35892    45260.531    45260.531    2223.1954    2223.1954 
   17000   -58351.101   -58351.101   -58653.365   -58653.365    292.33905    292.33905    45274.314    45274.314    457.15661    457.15661 
Loop time of 186.603 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.834 hours/ns, 5.359 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.08     | 186.08     | 186.08     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10524    | 0.10524    | 0.10524    |   0.0 |  0.06
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.37978    | 0.37978    | 0.37978    |   0.0 |  0.20
Other   |            | 0.03677    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54112e+06 ave 1.54112e+06 max 1.54112e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541124
Ave neighs/atom = 192.64050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.090727742748, Press = -5.44744588317556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58351.101   -58351.101   -58653.365   -58653.365    292.33905    292.33905    45274.314    45274.314    457.15661    457.15661 
   18000    -58346.71    -58346.71   -58652.927   -58652.927    296.16188    296.16188     45294.09     45294.09   -1324.7424   -1324.7424 
Loop time of 184.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.260 hours/ns, 5.419 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184        | 184        | 184        |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086021   | 0.086021   | 0.086021   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.41725    | 0.41725    | 0.41725    |   0.0 |  0.23
Other   |            | 0.03698    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54032e+06 ave 1.54032e+06 max 1.54032e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540320
Ave neighs/atom = 192.54000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.205682276615, Press = -4.7567692080891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58346.71    -58346.71   -58652.927   -58652.927    296.16188    296.16188     45294.09     45294.09   -1324.7424   -1324.7424 
   19000   -58345.931   -58345.931   -58648.646   -58648.646    292.77425    292.77425    45312.511    45312.511   -2826.6127   -2826.6127 
Loop time of 187.327 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.461 ns/day, 52.035 hours/ns, 5.338 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.84     | 186.84     | 186.84     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085505   | 0.085505   | 0.085505   |   0.0 |  0.05
Output  | 4.97e-05   | 4.97e-05   | 4.97e-05   |   0.0 |  0.00
Modify  | 0.36002    | 0.36002    | 0.36002    |   0.0 |  0.19
Other   |            | 0.03705    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53956e+06 ave 1.53956e+06 max 1.53956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539560
Ave neighs/atom = 192.44500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.221237674139, Press = -0.325000452436701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58345.931   -58345.931   -58648.646   -58648.646    292.77425    292.77425    45312.511    45312.511   -2826.6127   -2826.6127 
   20000   -58351.396   -58351.396   -58652.984   -58652.984    291.68435    291.68435    45275.504    45275.504    358.96494    358.96494 
Loop time of 187.317 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.461 ns/day, 52.032 hours/ns, 5.339 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.72     | 186.72     | 186.72     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11681    | 0.11681    | 0.11681    |   0.0 |  0.06
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.42082    | 0.42082    | 0.42082    |   0.0 |  0.22
Other   |            | 0.05673    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53893e+06 ave 1.53893e+06 max 1.53893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538932
Ave neighs/atom = 192.36650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.30998585443, Press = 5.495517570981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58351.396   -58351.396   -58652.984   -58652.984    291.68435    291.68435    45275.504    45275.504    358.96494    358.96494 
   21000   -58343.744   -58343.744    -58652.42    -58652.42    298.53963    298.53963    45254.089    45254.089    2709.1333    2709.1333 
Loop time of 184.389 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.219 hours/ns, 5.423 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.84     | 183.84     | 183.84     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086311   | 0.086311   | 0.086311   |   0.0 |  0.05
Output  | 6.03e-05   | 6.03e-05   | 6.03e-05   |   0.0 |  0.00
Modify  | 0.39218    | 0.39218    | 0.39218    |   0.0 |  0.21
Other   |            | 0.06707    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54032e+06 ave 1.54032e+06 max 1.54032e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540322
Ave neighs/atom = 192.54025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45280.6034282868

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0