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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
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 (54.305457 54.305457 54.305457)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36571.936   -36571.936    -36854.36    -36854.36       273.15       273.15    160151.28    160151.28    1883.5973    1883.5973 
    1000   -36251.693   -36251.693   -36535.743   -36535.743    274.72296    274.72296    158697.48    158697.48     532.3892     532.3892 
Loop time of 59.1576 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.461 ns/day, 16.433 hours/ns, 16.904 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    | 58.824     | 58.824     | 58.824     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039033   | 0.039033   | 0.039033   |   0.0 |  0.07
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.26764    | 0.26764    | 0.26764    |   0.0 |  0.45
Other   |            | 0.02722    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36251.693   -36251.693   -36535.743   -36535.743    274.72296    274.72296    158697.48    158697.48     532.3892     532.3892 
    2000   -36284.989   -36284.989   -36565.013   -36565.013    270.82911    270.82911    158932.05    158932.05   -224.47693   -224.47693 
Loop time of 58.6967 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.472 ns/day, 16.305 hours/ns, 17.037 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    | 58.367     | 58.367     | 58.367     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038623   | 0.038623   | 0.038623   |   0.0 |  0.07
Output  | 5.67e-05   | 5.67e-05   | 5.67e-05   |   0.0 |  0.00
Modify  | 0.26408    | 0.26408    | 0.26408    |   0.0 |  0.45
Other   |            | 0.02675    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      384454.0 ave      384454 max      384454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384454
Ave neighs/atom = 48.056750
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36284.989   -36284.989   -36565.013   -36565.013    270.82911    270.82911    158932.05    158932.05   -224.47693   -224.47693 
    3000   -36261.526   -36261.526   -36547.322   -36547.322    276.41091    276.41091    158884.14    158884.14   -615.39575   -615.39575 
Loop time of 57.8642 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.493 ns/day, 16.073 hours/ns, 17.282 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    | 57.538     | 57.538     | 57.538     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038125   | 0.038125   | 0.038125   |   0.0 |  0.07
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.26192    | 0.26192    | 0.26192    |   0.0 |  0.45
Other   |            | 0.02651    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382204.0 ave      382204 max      382204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382204
Ave neighs/atom = 47.775500
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36261.526   -36261.526   -36547.322   -36547.322    276.41091    276.41091    158884.14    158884.14   -615.39575   -615.39575 
    4000    -36280.03    -36280.03   -36557.684   -36557.684    268.53667    268.53667    158890.67    158890.67   -185.63102   -185.63102 
Loop time of 59.371 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.455 ns/day, 16.492 hours/ns, 16.843 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    | 59.039     | 59.039     | 59.039     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038624   | 0.038624   | 0.038624   |   0.0 |  0.07
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.2661     | 0.2661     | 0.2661     |   0.0 |  0.45
Other   |            | 0.02702    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383670.0 ave      383670 max      383670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383670
Ave neighs/atom = 47.958750
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36280.03    -36280.03   -36557.684   -36557.684    268.53667    268.53667    158890.67    158890.67   -185.63102   -185.63102 
    5000   -36266.192   -36266.192   -36548.254   -36548.254    272.80003    272.80003    158805.37    158805.37   -58.318968   -58.318968 
Loop time of 57.1994 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.511 ns/day, 15.889 hours/ns, 17.483 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    | 56.873     | 56.873     | 56.873     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038158   | 0.038158   | 0.038158   |   0.0 |  0.07
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.26134    | 0.26134    | 0.26134    |   0.0 |  0.46
Other   |            | 0.02644    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382670.0 ave      382670 max      382670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382670
Ave neighs/atom = 47.833750
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 = 276.462339385153, Press = -266.647676560378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36266.192   -36266.192   -36548.254   -36548.254    272.80003    272.80003    158805.37    158805.37   -58.318968   -58.318968 
    6000   -36276.212   -36276.212   -36554.843   -36554.843    269.48169    269.48169    158889.68    158889.68   -343.71216   -343.71216 
Loop time of 58.5363 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.476 ns/day, 16.260 hours/ns, 17.083 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    | 58.201     | 58.201     | 58.201     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038553   | 0.038553   | 0.038553   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.26995    | 0.26995    | 0.26995    |   0.0 |  0.46
Other   |            | 0.0268     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383476.0 ave      383476 max      383476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383476
Ave neighs/atom = 47.934500
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 = 272.994271106161, Press = -29.8168063805532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36276.212   -36276.212   -36554.843   -36554.843    269.48169    269.48169    158889.68    158889.68   -343.71216   -343.71216 
    7000   -36268.945   -36268.945   -36552.467   -36552.467    274.21194    274.21194    158845.48    158845.48   -49.261186   -49.261186 
Loop time of 59.0695 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.463 ns/day, 16.408 hours/ns, 16.929 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    | 58.733     | 58.733     | 58.733     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038604   | 0.038604   | 0.038604   |   0.0 |  0.07
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.27095    | 0.27095    | 0.27095    |   0.0 |  0.46
Other   |            | 0.027      |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382994.0 ave      382994 max      382994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382994
Ave neighs/atom = 47.874250
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 = 273.308932886113, Press = 0.454990592963403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36268.945   -36268.945   -36552.467   -36552.467    274.21194    274.21194    158845.48    158845.48   -49.261186   -49.261186 
    8000   -36273.579   -36273.579   -36550.929   -36550.929    268.24251    268.24251    158647.22    158647.22    613.69442    613.69442 
Loop time of 57.493 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.503 ns/day, 15.970 hours/ns, 17.393 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    | 57.162     | 57.162     | 57.162     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038248   | 0.038248   | 0.038248   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.26629    | 0.26629    | 0.26629    |   0.0 |  0.46
Other   |            | 0.02633    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383006.0 ave      383006 max      383006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383006
Ave neighs/atom = 47.875750
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 = 273.110132530825, Press = -8.36140815858075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36273.579   -36273.579   -36550.929   -36550.929    268.24251    268.24251    158647.22    158647.22    613.69442    613.69442 
    9000   -36272.069   -36272.069   -36555.209   -36555.209    273.84315    273.84315    158843.87    158843.87   -125.66895   -125.66895 
Loop time of 57.6869 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.498 ns/day, 16.024 hours/ns, 17.335 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    | 57.353     | 57.353     | 57.353     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038256   | 0.038256   | 0.038256   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.2688     | 0.2688     | 0.2688     |   0.0 |  0.47
Other   |            | 0.02652    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      384218.0 ave      384218 max      384218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384218
Ave neighs/atom = 48.027250
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 = 273.208808180704, Press = -3.00612830701438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36272.069   -36272.069   -36555.209   -36555.209    273.84315    273.84315    158843.87    158843.87   -125.66895   -125.66895 
   10000   -36270.703   -36270.703    -36553.15    -36553.15    273.17203    273.17203    158816.54    158816.54   -136.51756   -136.51756 
Loop time of 58.2148 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.484 ns/day, 16.171 hours/ns, 17.178 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    | 57.881     | 57.881     | 57.881     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038538   | 0.038538   | 0.038538   |   0.0 |  0.07
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26893    | 0.26893    | 0.26893    |   0.0 |  0.46
Other   |            | 0.02664    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383050.0 ave      383050 max      383050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383050
Ave neighs/atom = 47.881250
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 = 273.126675300095, Press = -8.22580882586168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36270.703   -36270.703    -36553.15    -36553.15    273.17203    273.17203    158816.54    158816.54   -136.51756   -136.51756 
   11000   -36271.429   -36271.429   -36554.216   -36554.216    273.50047    273.50047    158803.21    158803.21    4.3959858    4.3959858 
Loop time of 58.2372 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.484 ns/day, 16.177 hours/ns, 17.171 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    | 57.903     | 57.903     | 57.903     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038523   | 0.038523   | 0.038523   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.2688     | 0.2688     | 0.2688     |   0.0 |  0.46
Other   |            | 0.02648    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383534.0 ave      383534 max      383534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383534
Ave neighs/atom = 47.941750
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 = 273.235604617161, Press = 1.95995401693749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36271.429   -36271.429   -36554.216   -36554.216    273.50047    273.50047    158803.21    158803.21    4.3959858    4.3959858 
   12000   -36269.821   -36269.821   -36554.029   -36554.029    274.87574    274.87574    158743.47    158743.47    252.37459    252.37459 
Loop time of 58.5499 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.476 ns/day, 16.264 hours/ns, 17.079 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    | 58.215     | 58.215     | 58.215     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038534   | 0.038534   | 0.038534   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.27016    | 0.27016    | 0.27016    |   0.0 |  0.46
Other   |            | 0.0267     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383452.0 ave      383452 max      383452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383452
Ave neighs/atom = 47.931500
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 = 273.214348632998, Press = -5.8641596649084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36269.821   -36269.821   -36554.029   -36554.029    274.87574    274.87574    158743.47    158743.47    252.37459    252.37459 
   13000   -36270.653   -36270.653   -36552.617   -36552.617    272.70468    272.70468    158726.01    158726.01     139.5204     139.5204 
Loop time of 59.1983 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.460 ns/day, 16.444 hours/ns, 16.892 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    | 58.861     | 58.861     | 58.861     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038857   | 0.038857   | 0.038857   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.27134    | 0.27134    | 0.27134    |   0.0 |  0.46
Other   |            | 0.0269     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383734.0 ave      383734 max      383734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383734
Ave neighs/atom = 47.966750
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 = 273.371354145941, Press = -1.29428368221354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36270.653   -36270.653   -36552.617   -36552.617    272.70468    272.70468    158726.01    158726.01     139.5204     139.5204 
   14000   -36275.196   -36275.196   -36557.889   -36557.889    273.40974    273.40974    158837.23    158837.23   -186.92182   -186.92182 
Loop time of 58.7922 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.470 ns/day, 16.331 hours/ns, 17.009 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    | 58.456     | 58.456     | 58.456     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038758   | 0.038758   | 0.038758   |   0.0 |  0.07
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.2709     | 0.2709     | 0.2709     |   0.0 |  0.46
Other   |            | 0.02669    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      384016.0 ave      384016 max      384016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384016
Ave neighs/atom = 48.002000
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 = 273.332704665431, Press = -2.35384844943525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36275.196   -36275.196   -36557.889   -36557.889    273.40974    273.40974    158837.23    158837.23   -186.92182   -186.92182 
   15000   -36269.393   -36269.393    -36560.06    -36560.06    281.12295    281.12295    158846.16    158846.16   -113.33758   -113.33758 
Loop time of 58.3169 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.482 ns/day, 16.199 hours/ns, 17.148 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    | 57.984     | 57.984     | 57.984     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03825    | 0.03825    | 0.03825    |   0.0 |  0.07
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.26845    | 0.26845    | 0.26845    |   0.0 |  0.46
Other   |            | 0.02644    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383054.0 ave      383054 max      383054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383054
Ave neighs/atom = 47.881750
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 = 273.272325758858, Press = -1.10775042998295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36269.393   -36269.393    -36560.06    -36560.06    281.12295    281.12295    158846.16    158846.16   -113.33758   -113.33758 
   16000   -36277.218   -36277.218   -36553.911   -36553.911     267.6077     267.6077     158799.7     158799.7   -235.35338   -235.35338 
Loop time of 57.4541 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.504 ns/day, 15.959 hours/ns, 17.405 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    | 57.123     | 57.123     | 57.123     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038164   | 0.038164   | 0.038164   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26696    | 0.26696    | 0.26696    |   0.0 |  0.46
Other   |            | 0.02643    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382810.0 ave      382810 max      382810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382810
Ave neighs/atom = 47.851250
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 = 273.189322612043, Press = -1.31777328129399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36277.218   -36277.218   -36553.911   -36553.911     267.6077     267.6077     158799.7     158799.7   -235.35338   -235.35338 
   17000   -36270.634   -36270.634   -36551.821   -36551.821    271.95359    271.95359    158870.49    158870.49   -501.10952   -501.10952 
Loop time of 60.7201 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.423 ns/day, 16.867 hours/ns, 16.469 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    | 60.377     | 60.377     | 60.377     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039301   | 0.039301   | 0.039301   |   0.0 |  0.06
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.27627    | 0.27627    | 0.27627    |   0.0 |  0.45
Other   |            | 0.02761    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383994.0 ave      383994 max      383994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383994
Ave neighs/atom = 47.999250
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 = 273.18634913524, Press = -3.2044031292602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36270.634   -36270.634   -36551.821   -36551.821    271.95359    271.95359    158870.49    158870.49   -501.10952   -501.10952 
   18000   -36271.024   -36271.024   -36553.792   -36553.792    273.48272    273.48272    158839.16    158839.16   -104.34565   -104.34565 
Loop time of 58.7188 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.471 ns/day, 16.311 hours/ns, 17.030 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    | 58.383     | 58.383     | 58.383     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038628   | 0.038628   | 0.038628   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.27061    | 0.27061    | 0.27061    |   0.0 |  0.46
Other   |            | 0.02674    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383422.0 ave      383422 max      383422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383422
Ave neighs/atom = 47.927750
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 = 273.169697875445, Press = 0.576887691832713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36271.024   -36271.024   -36553.792   -36553.792    273.48272    273.48272    158839.16    158839.16   -104.34565   -104.34565 
   19000   -36270.879   -36270.879   -36553.434   -36553.434    273.27631    273.27631    158811.32    158811.32   -16.715023   -16.715023 
Loop time of 58.6306 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.474 ns/day, 16.286 hours/ns, 17.056 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    | 58.294     | 58.294     | 58.294     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038674   | 0.038674   | 0.038674   |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.27084    | 0.27084    | 0.27084    |   0.0 |  0.46
Other   |            | 0.02683    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      383332.0 ave      383332 max      383332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383332
Ave neighs/atom = 47.916500
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 = 273.210709352176, Press = -2.49195269524373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36270.879   -36270.879   -36553.434   -36553.434    273.27631    273.27631    158811.32    158811.32   -16.715023   -16.715023 
   20000   -36270.786   -36270.786   -36554.421   -36554.421    274.32175    274.32175    158791.89    158791.89   -80.831665   -80.831665 
Loop time of 57.5241 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.502 ns/day, 15.979 hours/ns, 17.384 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    | 57.191     | 57.191     | 57.191     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038341   | 0.038341   | 0.038341   |   0.0 |  0.07
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.26771    | 0.26771    | 0.26771    |   0.0 |  0.47
Other   |            | 0.02655    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      383618.0 ave      383618 max      383618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383618
Ave neighs/atom = 47.952250
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 = 273.212120288179, Press = -0.26317284234714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36270.786   -36270.786   -36554.421   -36554.421    274.32175    274.32175    158791.89    158791.89   -80.831665   -80.831665 
   21000   -36271.407   -36271.407   -36559.439   -36559.439    278.57406    278.57406    158816.03    158816.03    162.95895    162.95895 
Loop time of 57.8826 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.493 ns/day, 16.079 hours/ns, 17.276 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    | 57.55      | 57.55      | 57.55      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038183   | 0.038183   | 0.038183   |   0.0 |  0.07
Output  | 5.81e-05   | 5.81e-05   | 5.81e-05   |   0.0 |  0.00
Modify  | 0.26769    | 0.26769    | 0.26769    |   0.0 |  0.46
Other   |            | 0.0264     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383786.0 ave      383786 max      383786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383786
Ave neighs/atom = 47.973250
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 = 273.251025611571, Press = -1.67667494257571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36271.407   -36271.407   -36559.439   -36559.439    278.57406    278.57406    158816.03    158816.03    162.95895    162.95895 
   22000   -36270.807   -36270.807   -36555.092   -36555.092    274.95024    274.95024    158795.96    158795.96    131.77213    131.77213 
Loop time of 57.9807 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.490 ns/day, 16.106 hours/ns, 17.247 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    | 57.647     | 57.647     | 57.647     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038357   | 0.038357   | 0.038357   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.26888    | 0.26888    | 0.26888    |   0.0 |  0.46
Other   |            | 0.02648    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382772.0 ave      382772 max      382772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382772
Ave neighs/atom = 47.846500
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 = 273.231067408197, Press = -0.320071777426012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36270.807   -36270.807   -36555.092   -36555.092    274.95024    274.95024    158795.96    158795.96    131.77213    131.77213 
   23000   -36268.862   -36268.862   -36551.775   -36551.775    273.62263    273.62263    158661.63    158661.63    649.58361    649.58361 
Loop time of 57.7329 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.497 ns/day, 16.037 hours/ns, 17.321 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    | 57.4       | 57.4       | 57.4       |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038335   | 0.038335   | 0.038335   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26827    | 0.26827    | 0.26827    |   0.0 |  0.46
Other   |            | 0.02638    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383250.0 ave      383250 max      383250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383250
Ave neighs/atom = 47.906250
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 = 273.306852750413, Press = -1.51610649215996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36268.862   -36268.862   -36551.775   -36551.775    273.62263    273.62263    158661.63    158661.63    649.58361    649.58361 
   24000   -36267.497   -36267.497   -36555.718   -36555.718    278.75697    278.75697    158950.04    158950.04   -584.61791   -584.61791 
Loop time of 54.5837 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.583 ns/day, 15.162 hours/ns, 18.320 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    | 54.263     | 54.263     | 54.263     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03676    | 0.03676    | 0.03676    |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.25844    | 0.25844    | 0.25844    |   0.0 |  0.47
Other   |            | 0.02524    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      384110.0 ave      384110 max      384110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384110
Ave neighs/atom = 48.013750
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 = 273.299951724088, Press = -0.484096016529212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36267.497   -36267.497   -36555.718   -36555.718    278.75697    278.75697    158950.04    158950.04   -584.61791   -584.61791 
   25000   -36268.366   -36268.366   -36551.612   -36551.612    273.94541    273.94541    158696.23    158696.23    581.30518    581.30518 
Loop time of 54.5771 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.583 ns/day, 15.160 hours/ns, 18.323 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    | 54.255     | 54.255     | 54.255     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036989   | 0.036989   | 0.036989   |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.25918    | 0.25918    | 0.25918    |   0.0 |  0.47
Other   |            | 0.02542    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382366.0 ave      382366 max      382366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382366
Ave neighs/atom = 47.795750
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 = 273.348928042296, Press = -0.922698728758974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36268.366   -36268.366   -36551.612   -36551.612    273.94541    273.94541    158696.23    158696.23    581.30518    581.30518 
   26000   -36270.528   -36270.528   -36554.627   -36554.627    274.77034    274.77034    159028.26    159028.26   -1006.3766   -1006.3766 
Loop time of 56.6617 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.525 ns/day, 15.739 hours/ns, 17.649 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    | 56.333     | 56.333     | 56.333     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037677   | 0.037677   | 0.037677   |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26507    | 0.26507    | 0.26507    |   0.0 |  0.47
Other   |            | 0.02601    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      383774.0 ave      383774 max      383774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383774
Ave neighs/atom = 47.971750
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 = 273.355731282867, Press = -0.235372500609354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36270.528   -36270.528   -36554.627   -36554.627    274.77034    274.77034    159028.26    159028.26   -1006.3766   -1006.3766 
   27000   -36272.495   -36272.495   -36553.517   -36553.517    271.79414    271.79414    158820.41    158820.41   -113.66852   -113.66852 
Loop time of 54.314 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.591 ns/day, 15.087 hours/ns, 18.411 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    | 53.995     | 53.995     | 53.995     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036229   | 0.036229   | 0.036229   |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.25821    | 0.25821    | 0.25821    |   0.0 |  0.48
Other   |            | 0.02482    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382414.0 ave      382414 max      382414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382414
Ave neighs/atom = 47.801750
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 = 273.399744955829, Press = -0.877959049667755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36272.495   -36272.495   -36553.517   -36553.517    271.79414    271.79414    158820.41    158820.41   -113.66852   -113.66852 
   28000   -36268.723   -36268.723   -36554.445   -36554.445    276.33925    276.33925    158766.97    158766.97    246.64629    246.64629 
Loop time of 53.7371 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.608 ns/day, 14.927 hours/ns, 18.609 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    | 53.42      | 53.42      | 53.42      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036356   | 0.036356   | 0.036356   |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.25617    | 0.25617    | 0.25617    |   0.0 |  0.48
Other   |            | 0.02478    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383432.0 ave      383432 max      383432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383432
Ave neighs/atom = 47.929000
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 = 273.380697654569, Press = -0.234185562769538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36268.723   -36268.723   -36554.445   -36554.445    276.33925    276.33925    158766.97    158766.97    246.64629    246.64629 
   29000    -36273.51    -36273.51   -36556.278   -36556.278    273.48276    273.48276    158857.49    158857.49   -260.58778   -260.58778 
Loop time of 53.3768 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.619 ns/day, 14.827 hours/ns, 18.735 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    | 53.061     | 53.061     | 53.061     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036079   | 0.036079   | 0.036079   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.25536    | 0.25536    | 0.25536    |   0.0 |  0.48
Other   |            | 0.02456    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383286.0 ave      383286 max      383286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383286
Ave neighs/atom = 47.910750
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 = 273.332552161724, Press = -1.31090608049907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -36273.51    -36273.51   -36556.278   -36556.278    273.48276    273.48276    158857.49    158857.49   -260.58778   -260.58778 
   30000   -36270.593   -36270.593   -36555.068   -36555.068    275.13388    275.13388    158710.56    158710.56    505.52873    505.52873 
Loop time of 53.6176 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.611 ns/day, 14.894 hours/ns, 18.651 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    | 53.301     | 53.301     | 53.301     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036136   | 0.036136   | 0.036136   |   0.0 |  0.07
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.25561    | 0.25561    | 0.25561    |   0.0 |  0.48
Other   |            | 0.02464    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383050.0 ave      383050 max      383050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383050
Ave neighs/atom = 47.881250
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 = 273.295351718034, Press = -0.270721318640051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36270.593   -36270.593   -36555.068   -36555.068    275.13388    275.13388    158710.56    158710.56    505.52873    505.52873 
   31000    -36272.25    -36272.25   -36554.298   -36554.298    272.78618    272.78618    158969.78    158969.78     -920.098     -920.098 
Loop time of 54.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.573 ns/day, 15.261 hours/ns, 18.202 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    | 54.619     | 54.619     | 54.619     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036536   | 0.036536   | 0.036536   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.25889    | 0.25889    | 0.25889    |   0.0 |  0.47
Other   |            | 0.02505    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      383780.0 ave      383780 max      383780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383780
Ave neighs/atom = 47.972500
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 = 273.283187798175, Press = -0.762097002698426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -36272.25    -36272.25   -36554.298   -36554.298    272.78618    272.78618    158969.78    158969.78     -920.098     -920.098 
   32000   -36268.237   -36268.237   -36554.348   -36554.348    276.71631    276.71631    158635.31    158635.31      870.438      870.438 
Loop time of 53.526 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 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    | 53.211     | 53.211     | 53.211     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036038   | 0.036038   | 0.036038   |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.25465    | 0.25465    | 0.25465    |   0.0 |  0.48
Other   |            | 0.02451    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      382932.0 ave      382932 max      382932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382932
Ave neighs/atom = 47.866500
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
158801.928159004

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0