# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.635521709918977*${_u_distance}
variable latticeconst_converted equal 3.635521709918977*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63552170991898
Lattice spacing in x,y,z = 3.63552 3.63552 3.63552
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3552 36.3552 36.3552)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000349045 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48050.7562549111    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48050.7562549111*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48050.7562549111 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 5.9
  ghost atom cutoff = 5.9
  binsize = 2.95, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16242.748   -16242.748   -16404.619   -16404.619       313.15       313.15    48050.756    48050.756    3598.2872    3598.2872 
    1000   -16060.917   -16060.917   -16236.392   -16236.392     339.4671     339.4671    49060.996    49060.996   -1503.4376   -1503.4376 
Loop time of 561.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.092 hours/ns, 1.780 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    | 561.73     | 561.73     | 561.73     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03619    | 0.03619    | 0.03619    |   0.0 |  0.01
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.15082    | 0.15082    | 0.15082    |   0.0 |  0.03
Other   |            | 0.01913    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16060.917   -16060.917   -16236.392   -16236.392     339.4671     339.4671    49060.996    49060.996   -1503.4376   -1503.4376 
    2000    -16080.57    -16080.57   -16242.017   -16242.017    312.33063    312.33063    48978.979    48978.979   -334.87992   -334.87992 
Loop time of 564.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.840 hours/ns, 1.771 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    | 564.42     | 564.42     | 564.42     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03593    | 0.03593    | 0.03593    |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14976    | 0.14976    | 0.14976    |   0.0 |  0.03
Other   |            | 0.01819    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295062 ave 295062 max 295062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295062
Ave neighs/atom = 73.7655
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -16080.57    -16080.57   -16242.017   -16242.017    312.33063    312.33063    48978.979    48978.979   -334.87992   -334.87992 
    3000    -16068.84    -16068.84    -16234.55    -16234.55    320.57656    320.57656    49013.847    49013.847   -176.72505   -176.72505 
Loop time of 560.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.809 hours/ns, 1.783 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    | 560.71     | 560.71     | 560.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036356   | 0.036356   | 0.036356   |   0.0 |  0.01
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.15039    | 0.15039    | 0.15039    |   0.0 |  0.03
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295820 ave 295820 max 295820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295820
Ave neighs/atom = 73.955
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -16068.84    -16068.84    -16234.55    -16234.55    320.57656    320.57656    49013.847    49013.847   -176.72505   -176.72505 
    4000    -16079.79    -16079.79   -16238.203   -16238.203     306.4609     306.4609    48964.723    48964.723    537.41961    537.41961 
Loop time of 565.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.127 hours/ns, 1.768 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.45     | 565.45     | 565.45     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035969   | 0.035969   | 0.035969   |   0.0 |  0.01
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.14913    | 0.14913    | 0.14913    |   0.0 |  0.03
Other   |            | 0.01796    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295214 ave 295214 max 295214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295214
Ave neighs/atom = 73.8035
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -16079.79    -16079.79   -16238.203   -16238.203     306.4609     306.4609    48964.723    48964.723    537.41961    537.41961 
    5000   -16069.827   -16069.827   -16235.287   -16235.287    320.09426    320.09426    49028.979    49028.979   -710.78112   -710.78112 
Loop time of 566.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.386 hours/ns, 1.765 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.38     | 566.38     | 566.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036125   | 0.036125   | 0.036125   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1509     | 0.1509     | 0.1509     |   0.0 |  0.03
Other   |            | 0.01846    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295812 ave 295812 max 295812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295812
Ave neighs/atom = 73.953
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 = 317.240361166721, Press = -167.337353085743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16069.827   -16069.827   -16235.287   -16235.287    320.09426    320.09426    49028.979    49028.979   -710.78112   -710.78112 
    6000    -16078.25    -16078.25    -16238.67    -16238.67    310.34298    310.34298    48947.295    48947.295    1145.8886    1145.8886 
Loop time of 564.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.840 hours/ns, 1.771 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.42     | 564.42     | 564.42     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036049   | 0.036049   | 0.036049   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.03
Other   |            | 0.01822    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295084 ave 295084 max 295084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295084
Ave neighs/atom = 73.771
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 = 313.40371471608, Press = -25.5141465832567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16078.25    -16078.25    -16238.67    -16238.67    310.34298    310.34298    48947.295    48947.295    1145.8886    1145.8886 
    7000   -16072.211   -16072.211   -16235.546   -16235.546    315.98145    315.98145    49018.731    49018.731   -493.61195   -493.61195 
Loop time of 566.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.426 hours/ns, 1.764 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.53     | 566.53     | 566.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03596    | 0.03596    | 0.03596    |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15413    | 0.15413    | 0.15413    |   0.0 |  0.03
Other   |            | 0.01819    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295978 ave 295978 max 295978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295978
Ave neighs/atom = 73.9945
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 = 313.453545376867, Press = 19.7487543108424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16072.211   -16072.211   -16235.546   -16235.546    315.98145    315.98145    49018.731    49018.731   -493.61195   -493.61195 
    8000   -16076.321   -16076.321   -16236.662   -16236.662    310.18964    310.18964    49033.952    49033.952    -1131.007    -1131.007 
Loop time of 564.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.766 hours/ns, 1.772 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.15     | 564.15     | 564.15     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035906   | 0.035906   | 0.035906   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15597    | 0.15597    | 0.15597    |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295362 ave 295362 max 295362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295362
Ave neighs/atom = 73.8405
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 = 313.082421258632, Press = -15.0832363018599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16076.321   -16076.321   -16236.662   -16236.662    310.18964    310.18964    49033.952    49033.952    -1131.007    -1131.007 
    9000   -16074.438   -16074.438   -16237.205   -16237.205    314.88268    314.88268    48965.183    48965.183    781.85785    781.85785 
Loop time of 562.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.282 hours/ns, 1.777 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    | 562.41     | 562.41     | 562.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03606    | 0.03606    | 0.03606    |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15424    | 0.15424    | 0.15424    |   0.0 |  0.03
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295066 ave 295066 max 295066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295066
Ave neighs/atom = 73.7665
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 = 312.80429525277, Press = -5.85495449892103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16074.438   -16074.438   -16237.205   -16237.205    314.88268    314.88268    48965.183    48965.183    781.85785    781.85785 
   10000   -16078.662   -16078.662   -16238.783   -16238.783    309.76459    309.76459    48968.743    48968.743    470.62414    470.62414 
Loop time of 561.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.887 hours/ns, 1.782 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    | 560.99     | 560.99     | 560.99     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036159   | 0.036159   | 0.036159   |   0.0 |  0.01
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.15367    | 0.15367    | 0.15367    |   0.0 |  0.03
Other   |            | 0.01787    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295454 ave 295454 max 295454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295454
Ave neighs/atom = 73.8635
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 = 312.488609231766, Press = 7.99428055659916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16078.662   -16078.662   -16238.783   -16238.783    309.76459    309.76459    48968.743    48968.743    470.62414    470.62414 
   11000   -16074.066   -16074.066   -16234.762   -16234.762    310.87661    310.87661    49069.416    49069.416   -1870.3502   -1870.3502 
Loop time of 562.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.135 hours/ns, 1.779 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    | 561.88     | 561.88     | 561.88     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036207   | 0.036207   | 0.036207   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15376    | 0.15376    | 0.15376    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  296314 ave 296314 max 296314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296314
Ave neighs/atom = 74.0785
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 = 312.535293092191, Press = -0.921174929301119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16074.066   -16074.066   -16234.762   -16234.762    310.87661    310.87661    49069.416    49069.416   -1870.3502   -1870.3502 
   12000   -16069.802   -16069.802   -16232.389   -16232.389    314.53504    314.53504    49002.523    49002.523     460.8266     460.8266 
Loop time of 562.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.346 hours/ns, 1.777 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    | 562.64     | 562.64     | 562.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036127   | 0.036127   | 0.036127   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15387    | 0.15387    | 0.15387    |   0.0 |  0.03
Other   |            | 0.018      |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294420 ave 294420 max 294420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294420
Ave neighs/atom = 73.605
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 = 312.568578857444, Press = -5.94546035072554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16069.802   -16069.802   -16232.389   -16232.389    314.53504    314.53504    49002.523    49002.523     460.8266     460.8266 
   13000    -16076.11    -16076.11   -16239.821   -16239.821    316.70905    316.70905    48987.395    48987.395   -172.92986   -172.92986 
Loop time of 563.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.563 hours/ns, 1.774 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    | 563.42     | 563.42     | 563.42     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036035   | 0.036035   | 0.036035   |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15445    | 0.15445    | 0.15445    |   0.0 |  0.03
Other   |            | 0.01817    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295094 ave 295094 max 295094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295094
Ave neighs/atom = 73.7735
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 = 312.818811960838, Press = 1.7971142097377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -16076.11    -16076.11   -16239.821   -16239.821    316.70905    316.70905    48987.395    48987.395   -172.92986   -172.92986 
   14000    -16074.24    -16074.24    -16234.84    -16234.84    310.69213    310.69213    49041.031    49041.031   -1045.5805   -1045.5805 
Loop time of 561.127 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.869 hours/ns, 1.782 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    | 560.92     | 560.92     | 560.92     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037104   | 0.037104   | 0.037104   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15466    | 0.15466    | 0.15466    |   0.0 |  0.03
Other   |            | 0.0181     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  296116 ave 296116 max 296116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296116
Ave neighs/atom = 74.029
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 = 312.85633214324, Press = -4.52671824581603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -16074.24    -16074.24    -16234.84    -16234.84    310.69213    310.69213    49041.031    49041.031   -1045.5805   -1045.5805 
   15000   -16080.811   -16080.811    -16240.64    -16240.64    309.20089    309.20089    48928.833    48928.833    1325.9118    1325.9118 
Loop time of 563.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.630 hours/ns, 1.773 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    | 563.66     | 563.66     | 563.66     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036139   | 0.036139   | 0.036139   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.15518    | 0.15518    | 0.15518    |   0.0 |  0.03
Other   |            | 0.01818    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295160 ave 295160 max 295160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295160
Ave neighs/atom = 73.79
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 = 312.710600649347, Press = -3.73207117765293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16080.811   -16080.811    -16240.64    -16240.64    309.20089    309.20089    48928.833    48928.833    1325.9118    1325.9118 
   16000   -16075.002   -16075.002     -16236.1     -16236.1    311.65609    311.65609    48978.033    48978.033    590.08434    590.08434 
Loop time of 563.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.588 hours/ns, 1.774 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    | 563.51     | 563.51     | 563.51     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036335   | 0.036335   | 0.036335   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15459    | 0.15459    | 0.15459    |   0.0 |  0.03
Other   |            | 0.01801    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  296322 ave 296322 max 296322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296322
Ave neighs/atom = 74.0805
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 = 312.856412763323, Press = 2.10144605338455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16075.002   -16075.002     -16236.1     -16236.1    311.65609    311.65609    48978.033    48978.033    590.08434    590.08434 
   17000   -16076.775   -16076.775   -16238.604   -16238.604    313.07043    313.07043     49023.49     49023.49   -1083.6225   -1083.6225 
Loop time of 560.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.682 hours/ns, 1.784 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    | 560.25     | 560.25     | 560.25     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036221   | 0.036221   | 0.036221   |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15383    | 0.15383    | 0.15383    |   0.0 |  0.03
Other   |            | 0.01796    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295690 ave 295690 max 295690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295690
Ave neighs/atom = 73.9225
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 = 312.935734212032, Press = -1.05853256796255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16076.775   -16076.775   -16238.604   -16238.604    313.07043    313.07043     49023.49     49023.49   -1083.6225   -1083.6225 
   18000   -16072.528   -16072.528   -16232.895   -16232.895    310.23989    310.23989    48979.937    48979.937    860.27608    860.27608 
Loop time of 563.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.433 hours/ns, 1.776 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    | 562.95     | 562.95     | 562.95     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036126   | 0.036126   | 0.036126   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15558    | 0.15558    | 0.15558    |   0.0 |  0.03
Other   |            | 0.01816    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295340 ave 295340 max 295340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295340
Ave neighs/atom = 73.835
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 = 312.958460845453, Press = -0.654823045964484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16072.528   -16072.528   -16232.895   -16232.895    310.23989    310.23989    48979.937    48979.937    860.27608    860.27608 
   19000   -16073.508   -16073.508   -16235.438   -16235.438    313.26444    313.26444    49019.099    49019.099   -479.24879   -479.24879 
Loop time of 564.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.684 hours/ns, 1.773 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    | 563.85     | 563.85     | 563.85     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038005   | 0.038005   | 0.038005   |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295328 ave 295328 max 295328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295328
Ave neighs/atom = 73.832
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 = 313.02599225595, Press = 0.490109087421006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16073.508   -16073.508   -16235.438   -16235.438    313.26444    313.26444    49019.099    49019.099   -479.24879   -479.24879 
   20000   -16074.491   -16074.491   -16233.907   -16233.907    308.40173    308.40173    48999.476    48999.476    244.84458    244.84458 
Loop time of 562.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.293 hours/ns, 1.777 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    | 562.45     | 562.45     | 562.45     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036298   | 0.036298   | 0.036298   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15466    | 0.15466    | 0.15466    |   0.0 |  0.03
Other   |            | 0.01814    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295226 ave 295226 max 295226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295226
Ave neighs/atom = 73.8065
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 = 313.169348288862, Press = -2.87202825169631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16074.491   -16074.491   -16233.907   -16233.907    308.40173    308.40173    48999.476    48999.476    244.84458    244.84458 
   21000   -16072.792   -16072.792   -16237.671   -16237.671    318.97035    318.97035    49011.438    49011.438   -509.58556   -509.58556 
Loop time of 561.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.039 hours/ns, 1.780 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    | 561.53     | 561.53     | 561.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036129   | 0.036129   | 0.036129   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.03
Other   |            | 0.01835    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295456 ave 295456 max 295456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295456
Ave neighs/atom = 73.864
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 = 313.169896973789, Press = -1.4976404373463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16072.792   -16072.792   -16237.671   -16237.671    318.97035    318.97035    49011.438    49011.438   -509.58556   -509.58556 
   22000   -16075.414   -16075.414   -16236.967   -16236.967     312.5338     312.5338    48968.195    48968.195    724.23211    724.23211 
Loop time of 561.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.861 hours/ns, 1.782 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    | 560.89     | 560.89     | 560.89     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035838   | 0.035838   | 0.035838   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15312    | 0.15312    | 0.15312    |   0.0 |  0.03
Other   |            | 0.01795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295310 ave 295310 max 295310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295310
Ave neighs/atom = 73.8275
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 = 313.315884655349, Press = 0.737390411192548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16075.414   -16075.414   -16236.967   -16236.967     312.5338     312.5338    48968.195    48968.195    724.23211    724.23211 
   23000    -16071.81    -16071.81   -16233.834   -16233.834    313.44515    313.44515    49031.773    49031.773   -573.47444   -573.47444 
Loop time of 561.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.037 hours/ns, 1.780 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    | 561.52     | 561.52     | 561.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036156   | 0.036156   | 0.036156   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15473    | 0.15473    | 0.15473    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295854 ave 295854 max 295854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295854
Ave neighs/atom = 73.9635
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 = 313.329657804072, Press = -1.88267765655318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -16071.81    -16071.81   -16233.834   -16233.834    313.44515    313.44515    49031.773    49031.773   -573.47444   -573.47444 
   24000   -16081.053   -16081.053   -16238.811   -16238.811    305.19288    305.19288    48966.526    48966.526    435.28927    435.28927 
Loop time of 562.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.314 hours/ns, 1.777 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    | 562.52     | 562.52     | 562.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036016   | 0.036016   | 0.036016   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15453    | 0.15453    | 0.15453    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294980 ave 294980 max 294980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294980
Ave neighs/atom = 73.745
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 = 313.25541932619, Press = -1.17384527726949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16081.053   -16081.053   -16238.811   -16238.811    305.19288    305.19288    48966.526    48966.526    435.28927    435.28927 
   25000   -16071.632   -16071.632   -16234.049   -16234.049    314.20619    314.20619    49003.663    49003.663    213.80627    213.80627 
Loop time of 562.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.221 hours/ns, 1.778 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    | 562.19     | 562.19     | 562.19     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035969   | 0.035969   | 0.035969   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15331    | 0.15331    | 0.15331    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295780 ave 295780 max 295780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295780
Ave neighs/atom = 73.945
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 = 313.193245743385, Press = 0.685896314505151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16071.632   -16071.632   -16234.049   -16234.049    314.20619    314.20619    49003.663    49003.663    213.80627    213.80627 
   26000   -16082.851   -16082.851   -16244.504   -16244.504    312.72784    312.72784     48986.02     48986.02   -766.97187   -766.97187 
Loop time of 562.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.282 hours/ns, 1.777 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    | 562.41     | 562.41     | 562.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036297   | 0.036297   | 0.036297   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295120 ave 295120 max 295120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295120
Ave neighs/atom = 73.78
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 = 313.155051390734, Press = -0.783902262774644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16082.851   -16082.851   -16244.504   -16244.504    312.72784    312.72784     48986.02     48986.02   -766.97187   -766.97187 
   27000   -16072.687   -16072.687   -16235.098   -16235.098    314.19426    314.19426      49010.7      49010.7   -163.51899   -163.51899 
Loop time of 561.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.836 hours/ns, 1.782 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    | 560.8      | 560.8      | 560.8      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036017   | 0.036017   | 0.036017   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  296226 ave 296226 max 296226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296226
Ave neighs/atom = 74.0565
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 = 313.084507076724, Press = -0.88520826365748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16072.687   -16072.687   -16235.098   -16235.098    314.19426    314.19426      49010.7      49010.7   -163.51899   -163.51899 
   28000   -16073.961   -16073.961   -16235.986   -16235.986    313.44895    313.44895    49023.255    49023.255   -634.75376   -634.75376 
Loop time of 562.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.216 hours/ns, 1.778 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    | 562.17     | 562.17     | 562.17     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036179   | 0.036179   | 0.036179   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.15459    | 0.15459    | 0.15459    |   0.0 |  0.03
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295378 ave 295378 max 295378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295378
Ave neighs/atom = 73.8445
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 = 313.030708640025, Press = -0.857853773016312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16073.961   -16073.961   -16235.986   -16235.986    313.44895    313.44895    49023.255    49023.255   -634.75376   -634.75376 
   29000   -16071.288   -16071.288   -16233.076   -16233.076    312.99061    312.99061    49009.524    49009.524    181.79248    181.79248 
Loop time of 561.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.903 hours/ns, 1.782 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    | 561.04     | 561.04     | 561.04     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035999   | 0.035999   | 0.035999   |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15365    | 0.15365    | 0.15365    |   0.0 |  0.03
Other   |            | 0.01796    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295186 ave 295186 max 295186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295186
Ave neighs/atom = 73.7965
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 = 312.993465753287, Press = -1.66427946719286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16071.288   -16071.288   -16233.076   -16233.076    312.99061    312.99061    49009.524    49009.524    181.79248    181.79248 
   30000   -16076.807   -16076.807    -16237.07    -16237.07     310.0397     310.0397     48996.07     48996.07   -73.563909   -73.563909 
Loop time of 558.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.230 hours/ns, 1.789 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    | 558.62     | 558.62     | 558.62     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036164   | 0.036164   | 0.036164   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15744    | 0.15744    | 0.15744    |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295234 ave 295234 max 295234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295234
Ave neighs/atom = 73.8085
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 = 313.016408862832, Press = -0.418203204643498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16076.807   -16076.807    -16237.07    -16237.07     310.0397     310.0397     48996.07     48996.07   -73.563909   -73.563909 
   31000   -16077.126   -16077.126   -16236.039   -16236.039    307.42853    307.42853    49001.597    49001.597   -124.86038   -124.86038 
Loop time of 564.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.724 hours/ns, 1.772 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    | 564        | 564        | 564        |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036059   | 0.036059   | 0.036059   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1537     | 0.1537     | 0.1537     |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295540 ave 295540 max 295540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295540
Ave neighs/atom = 73.885
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 = 312.914408812192, Press = 0.296981576835897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16077.126   -16077.126   -16236.039   -16236.039    307.42853    307.42853    49001.597    49001.597   -124.86038   -124.86038 
   32000   -16070.512   -16070.512   -16236.289   -16236.289    320.70765    320.70765    49009.821    49009.821   -211.33069   -211.33069 
Loop time of 562.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.173 hours/ns, 1.779 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    | 562.01     | 562.01     | 562.01     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035988   | 0.035988   | 0.035988   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.03
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295174 ave 295174 max 295174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295174
Ave neighs/atom = 73.7935
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 = 312.943494405042, Press = -1.08460583622384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16070.512   -16070.512   -16236.289   -16236.289    320.70765    320.70765    49009.821    49009.821   -211.33069   -211.33069 
   33000    -16074.09    -16074.09   -16236.537   -16236.537    314.26407    314.26407    48988.317    48988.317    350.90528    350.90528 
Loop time of 525.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.164 ns/day, 146.050 hours/ns, 1.902 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    | 525.58     | 525.58     | 525.58     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035259   | 0.035259   | 0.035259   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.14962    | 0.14962    | 0.14962    |   0.0 |  0.03
Other   |            | 0.01739    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295394 ave 295394 max 295394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295394
Ave neighs/atom = 73.8485
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 = 313.017847906022, Press = 0.604129013039355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -16074.09    -16074.09   -16236.537   -16236.537    314.26407    314.26407    48988.317    48988.317    350.90528    350.90528 
   34000   -16076.093   -16076.093   -16234.542   -16234.542    306.53079    306.53079      49029.6      49029.6   -689.95577   -689.95577 
Loop time of 522.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.165 ns/day, 145.094 hours/ns, 1.914 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    | 522.14     | 522.14     | 522.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034769   | 0.034769   | 0.034769   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.14865    | 0.14865    | 0.14865    |   0.0 |  0.03
Other   |            | 0.01742    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295632 ave 295632 max 295632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295632
Ave neighs/atom = 73.908
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 = 313.020898020437, Press = -0.625458875304597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16076.093   -16076.093   -16234.542   -16234.542    306.53079    306.53079      49029.6      49029.6   -689.95577   -689.95577 
   35000   -16072.181   -16072.181   -16236.199   -16236.199    317.30432    317.30432    48970.707    48970.707    784.97344    784.97344 
Loop time of 524.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.165 ns/day, 145.654 hours/ns, 1.907 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    | 524.15     | 524.15     | 524.15     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035052   | 0.035052   | 0.035052   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.14937    | 0.14937    | 0.14937    |   0.0 |  0.03
Other   |            | 0.01734    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294926 ave 294926 max 294926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294926
Ave neighs/atom = 73.7315
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 = 313.049754561874, Press = -1.23211148707698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16072.181   -16072.181   -16236.199   -16236.199    317.30432    317.30432    48970.707    48970.707    784.97344    784.97344 
   36000   -16076.509   -16076.509   -16237.353   -16237.353    311.16437    311.16437    49005.357    49005.357   -384.54366   -384.54366 
Loop time of 521.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.986 hours/ns, 1.916 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    | 521.75     | 521.75     | 521.75     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035058   | 0.035058   | 0.035058   |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14893    | 0.14893    | 0.14893    |   0.0 |  0.03
Other   |            | 0.01738    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295578 ave 295578 max 295578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295578
Ave neighs/atom = 73.8945
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 = 313.08708283918, Press = 0.900271634453763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -16076.509   -16076.509   -16237.353   -16237.353    311.16437    311.16437    49005.357    49005.357   -384.54366   -384.54366 
   37000   -16073.383   -16073.383   -16234.297   -16234.297    311.29923    311.29923    49089.022    49089.022    -2277.906    -2277.906 
Loop time of 524.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.165 ns/day, 145.798 hours/ns, 1.905 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    | 524.67     | 524.67     | 524.67     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035245   | 0.035245   | 0.035245   |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15008    | 0.15008    | 0.15008    |   0.0 |  0.03
Other   |            | 0.01753    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295640 ave 295640 max 295640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295640
Ave neighs/atom = 73.91
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 = 313.11314014526, Press = -4.2211797715177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -16073.383   -16073.383   -16234.297   -16234.297    311.29923    311.29923    49089.022    49089.022    -2277.906    -2277.906 
   38000   -16076.475   -16076.475   -16237.514   -16237.514    311.53965    311.53965     48904.85     48904.85     2412.053     2412.053 
Loop time of 483.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.405 hours/ns, 2.067 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    | 483.66     | 483.66     | 483.66     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034121   | 0.034121   | 0.034121   |   0.0 |  0.01
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.1453     | 0.1453     | 0.1453     |   0.0 |  0.03
Other   |            | 0.01683    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294828 ave 294828 max 294828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294828
Ave neighs/atom = 73.707
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 = 313.120748463946, Press = -0.419688532000441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -16076.475   -16076.475   -16237.514   -16237.514    311.53965    311.53965     48904.85     48904.85     2412.053     2412.053 
   39000   -16074.502   -16074.502   -16237.767   -16237.767     315.8462     315.8462    49028.101    49028.101   -1052.6856   -1052.6856 
Loop time of 446.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 124.022 hours/ns, 2.240 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    | 446.29     | 446.29     | 446.29     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032795   | 0.032795   | 0.032795   |   0.0 |  0.01
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.14066    | 0.14066    | 0.14066    |   0.0 |  0.03
Other   |            | 0.01636    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  296510 ave 296510 max 296510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296510
Ave neighs/atom = 74.1275
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 = 313.129151146696, Press = 0.634186284452736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -16074.502   -16074.502   -16237.767   -16237.767     315.8462     315.8462    49028.101    49028.101   -1052.6856   -1052.6856 
   40000   -16069.836   -16069.836   -16236.635   -16236.635    322.68385    322.68385    49036.383    49036.383   -1060.5317   -1060.5317 
Loop time of 445.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.701 hours/ns, 2.246 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    | 445.13     | 445.13     | 445.13     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033005   | 0.033005   | 0.033005   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14059    | 0.14059    | 0.14059    |   0.0 |  0.03
Other   |            | 0.01642    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295460 ave 295460 max 295460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295460
Ave neighs/atom = 73.865
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 = 313.163543219897, Press = -1.8186895438962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -16069.836   -16069.836   -16236.635   -16236.635    322.68385    322.68385    49036.383    49036.383   -1060.5317   -1060.5317 
   41000   -16076.562   -16076.562   -16234.639   -16234.639    305.81089    305.81089    48965.611    48965.611    996.99959    996.99959 
Loop time of 446.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.084 hours/ns, 2.239 timesteps/s
100.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.51     | 446.51     | 446.51     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032994   | 0.032994   | 0.032994   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14084    | 0.14084    | 0.14084    |   0.0 |  0.03
Other   |            | 0.01628    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295208 ave 295208 max 295208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295208
Ave neighs/atom = 73.802
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 = 313.208032504887, Press = 0.393900753213543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -16076.562   -16076.562   -16234.639   -16234.639    305.81089    305.81089    48965.611    48965.611    996.99959    996.99959 
   42000    -16071.38    -16071.38     -16232.4     -16232.4    311.50382    311.50382    49023.841    49023.841   -202.31177   -202.31177 
Loop time of 447.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.392 hours/ns, 2.233 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    | 447.62     | 447.62     | 447.62     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033071   | 0.033071   | 0.033071   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14087    | 0.14087    | 0.14087    |   0.0 |  0.03
Other   |            | 0.01634    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295330 ave 295330 max 295330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295330
Ave neighs/atom = 73.8325
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 = 313.241475428788, Press = -0.92711219032631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000    -16071.38    -16071.38     -16232.4     -16232.4    311.50382    311.50382    49023.841    49023.841   -202.31177   -202.31177 
   43000    -16082.97    -16082.97   -16238.574   -16238.574     301.0252     301.0252    48988.449    48988.449   -235.04519   -235.04519 
Loop time of 441.828 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.196 ns/day, 122.730 hours/ns, 2.263 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    | 441.64     | 441.64     | 441.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032915   | 0.032915   | 0.032915   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14021    | 0.14021    | 0.14021    |   0.0 |  0.03
Other   |            | 0.01639    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295264 ave 295264 max 295264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295264
Ave neighs/atom = 73.816
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 = 313.157874519852, Press = -0.221757276294488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -16082.97    -16082.97   -16238.574   -16238.574     301.0252     301.0252    48988.449    48988.449   -235.04519   -235.04519 
   44000   -16074.424   -16074.424   -16235.207   -16235.207    311.04457    311.04457    49002.875    49002.875    44.004994    44.004994 
Loop time of 443.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 123.162 hours/ns, 2.255 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    | 443.2      | 443.2      | 443.2      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032681   | 0.032681   | 0.032681   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.13925    | 0.13925    | 0.13925    |   0.0 |  0.03
Other   |            | 0.01626    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295716 ave 295716 max 295716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295716
Ave neighs/atom = 73.929
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 = 313.154920406471, Press = -0.7693044615744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -16074.424   -16074.424   -16235.207   -16235.207    311.04457    311.04457    49002.875    49002.875    44.004994    44.004994 
   45000   -16077.356   -16077.356   -16238.797   -16238.797    312.31827    312.31827    48981.138    48981.138    91.185876    91.185876 
Loop time of 442.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 122.869 hours/ns, 2.261 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    | 442.14     | 442.14     | 442.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032867   | 0.032867   | 0.032867   |   0.0 |  0.01
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.1403     | 0.1403     | 0.1403     |   0.0 |  0.03
Other   |            | 0.01639    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295698 ave 295698 max 295698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295698
Ave neighs/atom = 73.9245
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 = 313.163220177204, Press = -0.657842921323348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -16077.356   -16077.356   -16238.797   -16238.797    312.31827    312.31827    48981.138    48981.138    91.185876    91.185876 
   46000   -16074.839   -16074.839   -16236.787   -16236.787    313.29991    313.29991    48977.098    48977.098    521.74632    521.74632 
Loop time of 440.326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.196 ns/day, 122.313 hours/ns, 2.271 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    | 440.14     | 440.14     | 440.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032576   | 0.032576   | 0.032576   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.13946    | 0.13946    | 0.13946    |   0.0 |  0.03
Other   |            | 0.01624    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295866 ave 295866 max 295866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295866
Ave neighs/atom = 73.9665
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 = 313.176477352546, Press = -0.254620535771583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -16074.839   -16074.839   -16236.787   -16236.787    313.29991    313.29991    48977.098    48977.098    521.74632    521.74632 
   47000   -16074.105   -16074.105   -16235.812   -16235.812    312.83438    312.83438    49032.997    49032.997    -1043.149    -1043.149 
Loop time of 409.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.818 hours/ns, 2.441 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.56     | 409.56     | 409.56     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031627   | 0.031627   | 0.031627   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13621    | 0.13621    | 0.13621    |   0.0 |  0.03
Other   |            | 0.01579    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295882 ave 295882 max 295882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295882
Ave neighs/atom = 73.9705
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 = 313.138679830283, Press = -0.23981816137431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -16074.105   -16074.105   -16235.812   -16235.812    312.83438    312.83438    49032.997    49032.997    -1043.149    -1043.149 
   48000   -16076.699   -16076.699   -16239.172   -16239.172    314.31653    314.31653    49003.666    49003.666   -658.13863   -658.13863 
Loop time of 414.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.246 hours/ns, 2.410 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    | 414.7      | 414.7      | 414.7      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032092   | 0.032092   | 0.032092   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.13638    | 0.13638    | 0.13638    |   0.0 |  0.03
Other   |            | 0.01595    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295336 ave 295336 max 295336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295336
Ave neighs/atom = 73.834
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 = 313.113564502498, Press = -1.53583273950511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -16076.699   -16076.699   -16239.172   -16239.172    314.31653    314.31653    49003.666    49003.666   -658.13863   -658.13863 
   49000   -16075.905   -16075.905    -16237.33    -16237.33    312.28615    312.28615    48919.151    48919.151    2024.6231    2024.6231 
Loop time of 394.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.654 hours/ns, 2.533 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    | 394.58     | 394.58     | 394.58     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03114    | 0.03114    | 0.03114    |   0.0 |  0.01
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.13354    | 0.13354    | 0.13354    |   0.0 |  0.03
Other   |            | 0.01533    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295642 ave 295642 max 295642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295642
Ave neighs/atom = 73.9105
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 = 313.081466675558, Press = 0.706262700486493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -16075.905   -16075.905    -16237.33    -16237.33    312.28615    312.28615    48919.151    48919.151    2024.6231    2024.6231 
   50000   -16073.021   -16073.021    -16234.97    -16234.97     313.3013     313.3013    49050.161    49050.161   -1335.7027   -1335.7027 
Loop time of 398.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.678 hours/ns, 2.510 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 398.26     | 398.26     | 398.26     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031216   | 0.031216   | 0.031216   |   0.0 |  0.01
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.13434    | 0.13434    | 0.13434    |   0.0 |  0.03
Other   |            | 0.01551    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  296086 ave 296086 max 296086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296086
Ave neighs/atom = 74.0215
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48996.9659611964

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0