# 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 3.5672931745648393*${_u_distance}
variable latticeconst_converted equal 3.5672931745648393*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56729317456484
Lattice spacing in x,y,z = 3.5672932 3.5672932 3.5672932
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 (35.672932 35.672932 35.672932)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_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 45395.8767928428    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45395.8767928428/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45395.8767928428/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45395.8767928428/(1*1*${_u_distance})
variable      V0_metal equal 45395.8767928428/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45395.8767928428*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45395.8767928428 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58681.937   -58681.937   -58943.682   -58943.682       253.15       253.15    45395.877    45395.877    6158.6439    6158.6439 
    1000   -58398.922   -58398.922   -58680.167   -58680.167    272.01023    272.01023    45614.807    45614.807   -2791.0463   -2791.0463 
Loop time of 801.027 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.508 hours/ns, 1.248 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 800.18     | 800.18     | 800.18     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14103    | 0.14103    | 0.14103    |   0.0 |  0.02
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.61881    | 0.61881    | 0.61881    |   0.0 |  0.08
Other   |            | 0.08445    |            |       |  0.01

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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
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) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58398.922   -58398.922   -58680.167   -58680.167    272.01023    272.01023    45614.807    45614.807   -2791.0463   -2791.0463 
    2000   -58424.893   -58424.893   -58688.707   -58688.707    255.15026    255.15026    45576.356    45576.356    159.75165    159.75165 
Loop time of 973.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.089 ns/day, 270.457 hours/ns, 1.027 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 972.75     | 972.75     | 972.75     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13896    | 0.13896    | 0.13896    |   0.0 |  0.01
Output  | 5.51e-05   | 5.51e-05   | 5.51e-05   |   0.0 |  0.00
Modify  | 0.59003    | 0.59003    | 0.59003    |   0.0 |  0.06
Other   |            | 0.1651     |            |       |  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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58424.893   -58424.893   -58688.707   -58688.707    255.15026    255.15026    45576.356    45576.356    159.75165    159.75165 
    3000   -58415.208   -58415.208   -58676.361   -58676.361     252.5769     252.5769    45574.524    45574.524       863.28       863.28 
Loop time of 912.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.095 ns/day, 253.368 hours/ns, 1.096 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 911.32     | 911.32     | 911.32     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12295    | 0.12295    | 0.12295    |   0.0 |  0.01
Output  | 5.47e-05   | 5.47e-05   | 5.47e-05   |   0.0 |  0.00
Modify  | 0.65123    | 0.65123    | 0.65123    |   0.0 |  0.07
Other   |            | 0.03614    |            |       |  0.00

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58415.208   -58415.208   -58676.361   -58676.361     252.5769     252.5769    45574.524    45574.524       863.28       863.28 
    4000   -58415.534   -58415.534   -58675.347   -58675.347     251.2816     251.2816    45597.291    45597.291   -1344.8345   -1344.8345 
Loop time of 837.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.103 ns/day, 232.525 hours/ns, 1.195 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 836.47     | 836.47     | 836.47     |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13809    | 0.13809    | 0.13809    |   0.0 |  0.02
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.42433    | 0.42433    | 0.42433    |   0.0 |  0.05
Other   |            | 0.05528    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58415.534   -58415.534   -58675.347   -58675.347     251.2816     251.2816    45597.291    45597.291   -1344.8345   -1344.8345 
    5000   -58421.512   -58421.512   -58676.056   -58676.056    246.18523    246.18523    45558.084    45558.084      2275.14      2275.14 
Loop time of 780.718 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.111 ns/day, 216.866 hours/ns, 1.281 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 780.12     | 780.12     | 780.12     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13015    | 0.13015    | 0.13015    |   0.0 |  0.02
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.42459    | 0.42459    | 0.42459    |   0.0 |  0.05
Other   |            | 0.04539    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191986
Ave neighs/atom = 273.99825
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 = 251.81012592471, Press = -574.547596751823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58421.512   -58421.512   -58676.056   -58676.056    246.18523    246.18523    45558.084    45558.084      2275.14      2275.14 
    6000   -58412.258   -58412.258   -58674.317   -58674.317    253.45405    253.45405    45602.645    45602.645   -1826.9639   -1826.9639 
Loop time of 750.575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.493 hours/ns, 1.332 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 749.91     | 749.91     | 749.91     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10246    | 0.10246    | 0.10246    |   0.0 |  0.01
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.5224     | 0.5224     | 0.5224     |   0.0 |  0.07
Other   |            | 0.03476    |            |       |  0.00

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 252.851939599046, Press = 37.0163628879856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58412.258   -58412.258   -58674.317   -58674.317    253.45405    253.45405    45602.645    45602.645   -1826.9639   -1826.9639 
    7000   -58421.621   -58421.621   -58685.157   -58685.157    254.88196    254.88196    45591.169    45591.169   -1114.7899   -1114.7899 
Loop time of 722.262 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.120 ns/day, 200.628 hours/ns, 1.385 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 721.63     | 721.63     | 721.63     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15268    | 0.15268    | 0.15268    |   0.0 |  0.02
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.42719    | 0.42719    | 0.42719    |   0.0 |  0.06
Other   |            | 0.05498    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 252.976284544553, Press = -54.7487783474916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58421.621   -58421.621   -58685.157   -58685.157    254.88196    254.88196    45591.169    45591.169   -1114.7899   -1114.7899 
    8000   -58414.867   -58414.867   -58678.576   -58678.576    255.04957    255.04957    45567.327    45567.327    1462.8204    1462.8204 
Loop time of 713.838 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.121 ns/day, 198.288 hours/ns, 1.401 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 713.08     | 713.08     | 713.08     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14269    | 0.14269    | 0.14269    |   0.0 |  0.02
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.55946    | 0.55946    | 0.55946    |   0.0 |  0.08
Other   |            | 0.05517    |            |       |  0.01

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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
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 = 253.113123455764, Press = -5.68184796362619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58414.867   -58414.867   -58678.576   -58678.576    255.04957    255.04957    45567.327    45567.327    1462.8204    1462.8204 
    9000    -58417.25    -58417.25   -58674.588   -58674.588    248.88773    248.88773    45599.781    45599.781   -1639.2568   -1639.2568 
Loop time of 707.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.122 ns/day, 196.620 hours/ns, 1.413 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 707.35     | 707.35     | 707.35     |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10262    | 0.10262    | 0.10262    |   0.0 |  0.01
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.34831    | 0.34831    | 0.34831    |   0.0 |  0.05
Other   |            | 0.03482    |            |       |  0.00

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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 253.028145639348, Press = -10.3128264141856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -58417.25    -58417.25   -58674.588   -58674.588    248.88773    248.88773    45599.781    45599.781   -1639.2568   -1639.2568 
   10000   -58421.056   -58421.056   -58681.444   -58681.444    251.83765    251.83765    45565.532    45565.532    1427.2425    1427.2425 
Loop time of 717.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.120 ns/day, 199.268 hours/ns, 1.394 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 716.69     | 716.69     | 716.69     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1338     | 0.1338     | 0.1338     |   0.0 |  0.02
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.4917     | 0.4917     | 0.4917     |   0.0 |  0.07
Other   |            | 0.0551     |            |       |  0.01

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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191982
Ave neighs/atom = 273.99775
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 = 253.106961181986, Press = -14.700074619383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58421.056   -58421.056   -58681.444   -58681.444    251.83765    251.83765    45565.532    45565.532    1427.2425    1427.2425 
   11000   -58413.438   -58413.438   -58681.559   -58681.559    259.31724    259.31724    45582.305    45582.305   -16.086243   -16.086243 
Loop time of 623.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.139 ns/day, 173.217 hours/ns, 1.604 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 622.96     | 622.96     | 622.96     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10705    | 0.10705    | 0.10705    |   0.0 |  0.02
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.48222    | 0.48222    | 0.48222    |   0.0 |  0.08
Other   |            | 0.03494    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.01948506371, Press = 4.05579319974928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58413.438   -58413.438   -58681.559   -58681.559    259.31724    259.31724    45582.305    45582.305   -16.086243   -16.086243 
   12000   -58421.455   -58421.455   -58678.489   -58678.489    248.59338    248.59338    45610.828    45610.828   -2883.5351   -2883.5351 
Loop time of 606.761 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.142 ns/day, 168.545 hours/ns, 1.648 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 606.26     | 606.26     | 606.26     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081686   | 0.081686   | 0.081686   |   0.0 |  0.01
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.38775    | 0.38775    | 0.38775    |   0.0 |  0.06
Other   |            | 0.03472    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.00578060497, Press = -17.4779695284296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58421.455   -58421.455   -58678.489   -58678.489    248.59338    248.59338    45610.828    45610.828   -2883.5351   -2883.5351 
   13000   -58416.021   -58416.021   -58678.433   -58678.433    253.79522    253.79522    45551.855    45551.855    2962.1375    2962.1375 
Loop time of 601.727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.144 ns/day, 167.146 hours/ns, 1.662 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    | 601.25     | 601.25     | 601.25     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081728   | 0.081728   | 0.081728   |   0.0 |  0.01
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.33927    | 0.33927    | 0.33927    |   0.0 |  0.06
Other   |            | 0.05615    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 252.924175299035, Press = -3.30644708192734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58416.021   -58416.021   -58678.433   -58678.433    253.79522    253.79522    45551.855    45551.855    2962.1375    2962.1375 
   14000    -58423.49    -58423.49   -58675.988   -58675.988    244.20711    244.20711    45589.162    45589.162   -821.20225   -821.20225 
Loop time of 599.228 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.144 ns/day, 166.452 hours/ns, 1.669 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    | 598.75     | 598.75     | 598.75     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11223    | 0.11223    | 0.11223    |   0.0 |  0.02
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.30961    | 0.30961    | 0.30961    |   0.0 |  0.05
Other   |            | 0.0552     |            |       |  0.01

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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191982
Ave neighs/atom = 273.99775
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 = 252.861837811239, Press = -2.6914431210464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58423.49    -58423.49   -58675.988   -58675.988    244.20711    244.20711    45589.162    45589.162   -821.20225   -821.20225 
   15000   -58415.369   -58415.369   -58676.035   -58676.035    252.10661    252.10661    45579.672    45579.672     332.2213     332.2213 
Loop time of 604.167 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.143 ns/day, 167.824 hours/ns, 1.655 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 603.65     | 603.65     | 603.65     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081798   | 0.081798   | 0.081798   |   0.0 |  0.01
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.4042     | 0.4042     | 0.4042     |   0.0 |  0.07
Other   |            | 0.03512    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 252.854564540841, Press = -6.50005500156268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58415.369   -58415.369   -58676.035   -58676.035    252.10661    252.10661    45579.672    45579.672     332.2213     332.2213 
   16000   -58419.287   -58419.287   -58683.422   -58683.422    255.46239    255.46239    45573.321    45573.321    649.78303    649.78303 
Loop time of 598.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.144 ns/day, 166.283 hours/ns, 1.671 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    | 598.18     | 598.18     | 598.18     |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081451   | 0.081451   | 0.081451   |   0.0 |  0.01
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.30848    | 0.30848    | 0.30848    |   0.0 |  0.05
Other   |            | 0.04684    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 252.888369060283, Press = -0.464065529154381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58419.287   -58419.287   -58683.422   -58683.422    255.46239    255.46239    45573.321    45573.321    649.78303    649.78303 
   17000   -58415.759   -58415.759   -58677.016   -58677.016     252.6785     252.6785     45621.73     45621.73   -3751.8646   -3751.8646 
Loop time of 610.806 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.141 ns/day, 169.668 hours/ns, 1.637 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 610.26     | 610.26     | 610.26     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.02
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.38991    | 0.38991    | 0.38991    |   0.0 |  0.06
Other   |            | 0.03471    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 253.006946073434, Press = -6.78348124772313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58415.759   -58415.759   -58677.016   -58677.016     252.6785     252.6785     45621.73     45621.73   -3751.8646   -3751.8646 
   18000   -58417.058   -58417.058   -58677.976   -58677.976    252.35055    252.35055    45545.928    45545.928     3518.583     3518.583 
Loop time of 603.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.143 ns/day, 167.705 hours/ns, 1.656 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    | 603.23     | 603.23     | 603.23     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1017     | 0.1017     | 0.1017     |   0.0 |  0.02
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.37528    | 0.37528    | 0.37528    |   0.0 |  0.06
Other   |            | 0.03449    |            |       |  0.01

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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191976
Ave neighs/atom = 273.99700
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 = 253.022478777722, Press = -4.91972267036317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58417.058   -58417.058   -58677.976   -58677.976    252.35055    252.35055    45545.928    45545.928     3518.583     3518.583 
   19000   -58417.443   -58417.443    -58682.14    -58682.14    256.00467    256.00467     45594.41     45594.41   -1250.7714   -1250.7714 
Loop time of 611.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.141 ns/day, 169.870 hours/ns, 1.635 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 610.93     | 610.93     | 610.93     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14197    | 0.14197    | 0.14197    |   0.0 |  0.02
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.40963    | 0.40963    | 0.40963    |   0.0 |  0.07
Other   |            | 0.05476    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 253.028371680405, Press = 0.5118859659676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58417.443   -58417.443    -58682.14    -58682.14    256.00467    256.00467     45594.41     45594.41   -1250.7714   -1250.7714 
   20000   -58415.914   -58415.914   -58679.382   -58679.382    254.81582    254.81582     45588.58     45588.58    -656.9229    -656.9229 
Loop time of 603.729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.143 ns/day, 167.703 hours/ns, 1.656 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 603.26     | 603.26     | 603.26     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082206   | 0.082206   | 0.082206   |   0.0 |  0.01
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.3492     | 0.3492     | 0.3492     |   0.0 |  0.06
Other   |            | 0.03451    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 252.983223723503, Press = -5.75854678917792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58415.914   -58415.914   -58679.382   -58679.382    254.81582    254.81582     45588.58     45588.58    -656.9229    -656.9229 
   21000    -58415.76    -58415.76   -58676.995   -58676.995    252.65657    252.65657    45566.045    45566.045     1596.051     1596.051 
Loop time of 604.459 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.143 ns/day, 167.905 hours/ns, 1.654 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 603.99     | 603.99     | 603.99     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081491   | 0.081491   | 0.081491   |   0.0 |  0.01
Output  | 7.12e-05   | 7.12e-05   | 7.12e-05   |   0.0 |  0.00
Modify  | 0.32763    | 0.32763    | 0.32763    |   0.0 |  0.05
Other   |            | 0.06458    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 252.951440815734, Press = -0.783730328399291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58415.76    -58415.76   -58676.995   -58676.995    252.65657    252.65657    45566.045    45566.045     1596.051     1596.051 
   22000   -58417.471   -58417.471   -58679.099   -58679.099    253.03675    253.03675    45598.307    45598.307   -1613.4028   -1613.4028 
Loop time of 620.573 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.139 ns/day, 172.381 hours/ns, 1.611 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 620.03     | 620.03     | 620.03     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15246    | 0.15246    | 0.15246    |   0.0 |  0.02
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.35271    | 0.35271    | 0.35271    |   0.0 |  0.06
Other   |            | 0.03499    |            |       |  0.01

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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 252.912694819748, Press = -2.48358928679518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58417.471   -58417.471   -58679.099   -58679.099    253.03675    253.03675    45598.307    45598.307   -1613.4028   -1613.4028 
   23000   -58414.307   -58414.307   -58675.192   -58675.192    252.31753    252.31753     45572.69     45572.69    1023.3455    1023.3455 
Loop time of 599.325 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.144 ns/day, 166.479 hours/ns, 1.669 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 598.74     | 598.74     | 598.74     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12232    | 0.12232    | 0.12232    |   0.0 |  0.02
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.37438    | 0.37438    | 0.37438    |   0.0 |  0.06
Other   |            | 0.08501    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 252.927385682932, Press = -3.62227039930059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58414.307   -58414.307   -58675.192   -58675.192    252.31753    252.31753     45572.69     45572.69    1023.3455    1023.3455 
   24000   -58417.924   -58417.924   -58679.238   -58679.238    252.73339    252.73339    45580.012    45580.012    178.84716    178.84716 
Loop time of 581.083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.412 hours/ns, 1.721 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.59     | 580.59     | 580.59     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11794    | 0.11794    | 0.11794    |   0.0 |  0.02
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.31607    | 0.31607    | 0.31607    |   0.0 |  0.05
Other   |            | 0.05802    |            |       |  0.01

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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 252.936664663696, Press = 0.200442836063286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58417.924   -58417.924   -58679.238   -58679.238    252.73339    252.73339    45580.012    45580.012    178.84716    178.84716 
   25000   -58412.791   -58412.791   -58676.162   -58676.162    254.72323    254.72323    45611.137    45611.137   -2665.4859   -2665.4859 
Loop time of 591.501 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.306 hours/ns, 1.691 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    | 591.04     | 591.04     | 591.04     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10228    | 0.10228    | 0.10228    |   0.0 |  0.02
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.32338    | 0.32338    | 0.32338    |   0.0 |  0.05
Other   |            | 0.03468    |            |       |  0.01

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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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 = 252.947866474264, Press = -5.3126086481939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58412.791   -58412.791   -58676.162   -58676.162    254.72323    254.72323    45611.137    45611.137   -2665.4859   -2665.4859 
   26000   -58420.048   -58420.048   -58683.606   -58683.606    254.90336    254.90336    45539.856    45539.856    3878.3514    3878.3514 
Loop time of 593.168 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.769 hours/ns, 1.686 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    | 592.7      | 592.7      | 592.7      |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082456   | 0.082456   | 0.082456   |   0.0 |  0.01
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.34268    | 0.34268    | 0.34268    |   0.0 |  0.06
Other   |            | 0.04267    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 252.983413736461, Press = -1.27035330452038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58420.048   -58420.048   -58683.606   -58683.606    254.90336    254.90336    45539.856    45539.856    3878.3514    3878.3514 
   27000   -58413.652   -58413.652   -58676.008   -58676.008    253.74067    253.74067    45596.722    45596.722   -1287.8648   -1287.8648 
Loop time of 593.985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.145 ns/day, 164.996 hours/ns, 1.684 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    | 593.37     | 593.37     | 593.37     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10253    | 0.10253    | 0.10253    |   0.0 |  0.02
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.47863    | 0.47863    | 0.47863    |   0.0 |  0.08
Other   |            | 0.03501    |            |       |  0.01

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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191998
Ave neighs/atom = 273.99975
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 = 253.009699299873, Press = -0.922199521133896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58413.652   -58413.652   -58676.008   -58676.008    253.74067    253.74067    45596.722    45596.722   -1287.8648   -1287.8648 
   28000   -58419.669   -58419.669   -58682.472   -58682.472    254.17297    254.17297    45578.867    45578.867    142.37443    142.37443 
Loop time of 589.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.801 hours/ns, 1.696 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 589.16     | 589.16     | 589.16     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081938   | 0.081938   | 0.081938   |   0.0 |  0.01
Output  | 6.73e-05   | 6.73e-05   | 6.73e-05   |   0.0 |  0.00
Modify  | 0.40474    | 0.40474    | 0.40474    |   0.0 |  0.07
Other   |            | 0.03495    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 253.015680066385, Press = -2.61209270020445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58419.669   -58419.669   -58682.472   -58682.472    254.17297    254.17297    45578.867    45578.867    142.37443    142.37443 
   29000   -58413.016   -58413.016   -58677.545   -58677.545    255.84192    255.84192    45577.495    45577.495    554.01659    554.01659 
Loop time of 582.211 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 161.725 hours/ns, 1.718 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 581.7      | 581.7      | 581.7      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082997   | 0.082997   | 0.082997   |   0.0 |  0.01
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.3899     | 0.3899     | 0.3899     |   0.0 |  0.07
Other   |            | 0.03518    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.047377368105, Press = -0.706109893008673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58413.016   -58413.016   -58677.545   -58677.545    255.84192    255.84192    45577.495    45577.495    554.01659    554.01659 
   30000   -58420.491   -58420.491   -58679.184   -58679.184     250.1985     250.1985    45600.445    45600.445   -1862.7292   -1862.7292 
Loop time of 599.974 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.144 ns/day, 166.660 hours/ns, 1.667 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 599.47     | 599.47     | 599.47     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10239    | 0.10239    | 0.10239    |   0.0 |  0.02
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.34802    | 0.34802    | 0.34802    |   0.0 |  0.06
Other   |            | 0.05481    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 253.112238428352, Press = -2.54664070731939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58420.491   -58420.491   -58679.184   -58679.184     250.1985     250.1985    45600.445    45600.445   -1862.7292   -1862.7292 
   31000   -58414.447   -58414.447   -58678.932   -58678.932    255.79993    255.79993     45551.33     45551.33    3006.4762    3006.4762 
Loop time of 792.621 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.172 hours/ns, 1.262 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 792.03     | 792.03     | 792.03     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1076     | 0.1076     | 0.1076     |   0.0 |  0.01
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.41259    | 0.41259    | 0.41259    |   0.0 |  0.05
Other   |            | 0.07495    |            |       |  0.01

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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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 = 253.105335697315, Press = -2.27144695559873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58414.447   -58414.447   -58678.932   -58678.932    255.79993    255.79993     45551.33     45551.33    3006.4762    3006.4762 
   32000   -58420.105   -58420.105   -58680.532   -58680.532    251.87496    251.87496    45597.188    45597.188   -1605.3311   -1605.3311 
Loop time of 800.273 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.298 hours/ns, 1.250 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 799.52     | 799.52     | 799.52     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1012     | 0.1012     | 0.1012     |   0.0 |  0.01
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.61679    | 0.61679    | 0.61679    |   0.0 |  0.08
Other   |            | 0.03502    |            |       |  0.00

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
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 = 253.063406441803, Press = 0.831864974765867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58420.105   -58420.105   -58680.532   -58680.532    251.87496    251.87496    45597.188    45597.188   -1605.3311   -1605.3311 
   33000   -58420.051   -58420.051    -58676.49    -58676.49    248.01822    248.01822    45589.517    45589.517   -788.76809   -788.76809 
Loop time of 730.552 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.118 ns/day, 202.931 hours/ns, 1.369 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 729.92     | 729.92     | 729.92     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12797    | 0.12797    | 0.12797    |   0.0 |  0.02
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.43562    | 0.43562    | 0.43562    |   0.0 |  0.06
Other   |            | 0.06531    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.051969957058, Press = -3.83009109724696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58420.051   -58420.051    -58676.49    -58676.49    248.01822    248.01822    45589.517    45589.517   -788.76809   -788.76809 
   34000   -58413.505   -58413.505   -58677.694   -58677.694    255.51445    255.51445    45560.274    45560.274    2236.6128    2236.6128 
Loop time of 723.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.119 ns/day, 200.842 hours/ns, 1.383 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 722.29     | 722.29     | 722.29     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20343    | 0.20343    | 0.20343    |   0.0 |  0.03
Output  | 4.04e-05   | 4.04e-05   | 4.04e-05   |   0.0 |  0.00
Modify  | 0.46382    | 0.46382    | 0.46382    |   0.0 |  0.06
Other   |            | 0.07588    |            |       |  0.01

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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45581.6913752583

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0