# 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 5.913618618249901*${_u_distance}
variable latticeconst_converted equal 5.913618618249901*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.9136186182499
Lattice spacing in x,y,z = 5.91362 5.91362 5.91362
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000456095 secs

variable mass_converted equal 227.0*${_u_mass}
variable mass_converted equal 227.0*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ac
mass          1 ${mass_converted}
mass          1 227

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 206804.477591344    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 206804.477591344*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 206804.477591344 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -74750.647   -74750.647   -74912.518   -74912.518       313.15       313.15    206804.48    206804.48    836.20712    836.20712 
    1000   -74581.019   -74581.019   -74750.407   -74750.407    327.69157    327.69157    207078.38    207078.38     1235.431     1235.431 
Loop time of 56.2193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.616 hours/ns, 17.787 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.304     | 55.304     | 55.304     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29327    | 0.29327    | 0.29327    |   0.0 |  0.52
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.55746    | 0.55746    | 0.55746    |   0.0 |  0.99
Other   |            | 0.06443    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.728e+06 ave 2.728e+06 max 2.728e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2728000
Ave neighs/atom = 682
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -74581.019   -74581.019   -74750.407   -74750.407    327.69157    327.69157    207078.38    207078.38     1235.431     1235.431 
    2000   -74589.174   -74589.174   -74746.625   -74746.625    304.59954    304.59954    207229.95    207229.95   -2108.6381   -2108.6381 
Loop time of 58.3553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.210 hours/ns, 17.136 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.583     | 57.583     | 57.583     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30391    | 0.30391    | 0.30391    |   0.0 |  0.52
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.39369    | 0.39369    | 0.39369    |   0.0 |  0.67
Other   |            | 0.07465    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72227e+06 ave 2.72227e+06 max 2.72227e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722266
Ave neighs/atom = 680.567
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -74589.174   -74589.174   -74746.625   -74746.625    304.59954    304.59954    207229.95    207229.95   -2108.6381   -2108.6381 
    3000   -74589.905   -74589.905   -74756.286   -74756.286    321.87625    321.87625    207189.09    207189.09   -1545.3655   -1545.3655 
Loop time of 58.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.484 ns/day, 16.169 hours/ns, 17.180 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.392     | 57.392     | 57.392     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26448    | 0.26448    | 0.26448    |   0.0 |  0.45
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.40733    | 0.40733    | 0.40733    |   0.0 |  0.70
Other   |            | 0.1444     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72092e+06 ave 2.72092e+06 max 2.72092e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2720916
Ave neighs/atom = 680.229
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -74589.905   -74589.905   -74756.286   -74756.286    321.87625    321.87625    207189.09    207189.09   -1545.3655   -1545.3655 
    4000   -74585.331   -74585.331   -74753.231   -74753.231    324.81421    324.81421    207093.16    207093.16    772.32671    772.32671 
Loop time of 60.4336 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.787 hours/ns, 16.547 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.824     | 59.824     | 59.824     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.40144    | 0.40144    | 0.40144    |   0.0 |  0.66
Other   |            | 0.04455    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72164e+06 ave 2.72164e+06 max 2.72164e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721638
Ave neighs/atom = 680.409
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -74585.331   -74585.331   -74753.231   -74753.231    324.81421    324.81421    207093.16    207093.16    772.32671    772.32671 
    5000   -74591.802   -74591.802   -74751.575   -74751.575    309.09187    309.09187    207038.85    207038.85    2043.4302    2043.4302 
Loop time of 56.3348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.649 hours/ns, 17.751 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.537     | 55.537     | 55.537     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30553    | 0.30553    | 0.30553    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42787    | 0.42787    | 0.42787    |   0.0 |  0.76
Other   |            | 0.06457    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72206e+06 ave 2.72206e+06 max 2.72206e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722064
Ave neighs/atom = 680.516
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 = 310.837588895652, Press = 94.2836264046942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -74591.802   -74591.802   -74751.575   -74751.575    309.09187    309.09187    207038.85    207038.85    2043.4302    2043.4302 
    6000   -74585.688   -74585.688   -74742.363   -74742.363    303.09856    303.09856    207210.78    207210.78   -1512.0422   -1512.0422 
Loop time of 58.4241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.229 hours/ns, 17.116 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.767     | 57.767     | 57.767     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22796    | 0.22796    | 0.22796    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34482    | 0.34482    | 0.34482    |   0.0 |  0.59
Other   |            | 0.08477    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72262e+06 ave 2.72262e+06 max 2.72262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722622
Ave neighs/atom = 680.655
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 = 312.78045784123, Press = 6.03483597025437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -74585.688   -74585.688   -74742.363   -74742.363    303.09856    303.09856    207210.78    207210.78   -1512.0422   -1512.0422 
    7000   -74589.219   -74589.219   -74755.345   -74755.345    321.38242    321.38242    207155.87    207155.87   -729.32748   -729.32748 
Loop time of 59.2922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.457 ns/day, 16.470 hours/ns, 16.866 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.46      | 58.46      | 58.46      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15585    | 0.15585    | 0.15585    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.6123     | 0.6123     | 0.6123     |   0.0 |  1.03
Other   |            | 0.0644     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72102e+06 ave 2.72102e+06 max 2.72102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721020
Ave neighs/atom = 680.255
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 = 312.783121261607, Press = -3.38294115995472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -74589.219   -74589.219   -74755.345   -74755.345    321.38242    321.38242    207155.87    207155.87   -729.32748   -729.32748 
    8000   -74588.684   -74588.684    -74748.62    -74748.62    309.40741    309.40741    207175.95    207175.95   -949.66944   -949.66944 
Loop time of 60.0605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.683 hours/ns, 16.650 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.21      | 59.21      | 59.21      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20697    | 0.20697    | 0.20697    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.51825    | 0.51825    | 0.51825    |   0.0 |  0.86
Other   |            | 0.1249     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72214e+06 ave 2.72214e+06 max 2.72214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722138
Ave neighs/atom = 680.534
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 = 312.825637980236, Press = -0.430710079783174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -74588.684   -74588.684    -74748.62    -74748.62    309.40741    309.40741    207175.95    207175.95   -949.66944   -949.66944 
    9000   -74587.019   -74587.019   -74758.924   -74758.924    332.56172    332.56172    207123.38    207123.38   -108.79713   -108.79713 
Loop time of 56.5964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.006     | 56.006     | 56.006     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17365    | 0.17365    | 0.17365    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37275    | 0.37275    | 0.37275    |   0.0 |  0.66
Other   |            | 0.04444    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72161e+06 ave 2.72161e+06 max 2.72161e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721614
Ave neighs/atom = 680.404
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 = 312.850298084154, Press = 3.22028318019689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -74587.019   -74587.019   -74758.924   -74758.924    332.56172    332.56172    207123.38    207123.38   -108.79713   -108.79713 
   10000   -74594.278   -74594.278   -74750.424   -74750.424    302.07543    302.07543     207113.8     207113.8    370.82357    370.82357 
Loop time of 57.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.954 hours/ns, 17.411 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.643     | 56.643     | 56.643     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1634     | 0.1634     | 0.1634     |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.54256    | 0.54256    | 0.54256    |   0.0 |  0.94
Other   |            | 0.08462    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72213e+06 ave 2.72213e+06 max 2.72213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722134
Ave neighs/atom = 680.534
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 = 312.586592406936, Press = 2.03745741247066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -74594.278   -74594.278   -74750.424   -74750.424    302.07543    302.07543     207113.8     207113.8    370.82357    370.82357 
   11000   -74586.719   -74586.719   -74751.186   -74751.186    318.17217    318.17217    207140.11    207140.11   -222.21907   -222.21907 
Loop time of 59.8252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.444 ns/day, 16.618 hours/ns, 16.715 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.976     | 58.976     | 58.976     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25098    | 0.25098    | 0.25098    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51389    | 0.51389    | 0.51389    |   0.0 |  0.86
Other   |            | 0.08428    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.722e+06 ave 2.722e+06 max 2.722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722004
Ave neighs/atom = 680.501
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 = 312.594232171616, Press = 0.230828504627042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -74586.719   -74586.719   -74751.186   -74751.186    318.17217    318.17217    207140.11    207140.11   -222.21907   -222.21907 
   12000   -74588.579   -74588.579   -74750.591   -74750.591    313.42462    313.42462    207155.93    207155.93   -562.57327   -562.57327 
Loop time of 60.2326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.731 hours/ns, 16.602 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.502     | 59.502     | 59.502     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20318    | 0.20318    | 0.20318    |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.44276    | 0.44276    | 0.44276    |   0.0 |  0.74
Other   |            | 0.08456    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72176e+06 ave 2.72176e+06 max 2.72176e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721758
Ave neighs/atom = 680.439
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 = 312.577560960166, Press = -0.107952074925256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -74588.579   -74588.579   -74750.591   -74750.591    313.42462    313.42462    207155.93    207155.93   -562.57327   -562.57327 
   13000   -74588.787   -74588.787   -74748.194   -74748.194     308.3826     308.3826    207080.03    207080.03     1241.519     1241.519 
Loop time of 58.5184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.476 ns/day, 16.255 hours/ns, 17.089 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.929     | 57.929     | 57.929     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26337    | 0.26337    | 0.26337    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26156    | 0.26156    | 0.26156    |   0.0 |  0.45
Other   |            | 0.06432    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72199e+06 ave 2.72199e+06 max 2.72199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721992
Ave neighs/atom = 680.498
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 = 312.61783916555, Press = -0.228884638929169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -74588.787   -74588.787   -74748.194   -74748.194     308.3826     308.3826    207080.03    207080.03     1241.519     1241.519 
   14000   -74586.306   -74586.306   -74753.743   -74753.743    323.91744    323.91744    207217.34    207217.34   -2062.9049   -2062.9049 
Loop time of 59.7371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.594 hours/ns, 16.740 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.001     | 59.001     | 59.001     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27517    | 0.27517    | 0.27517    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41612    | 0.41612    | 0.41612    |   0.0 |  0.70
Other   |            | 0.04499    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72204e+06 ave 2.72204e+06 max 2.72204e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722036
Ave neighs/atom = 680.509
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 = 312.583016630532, Press = -0.225867377013394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -74586.306   -74586.306   -74753.743   -74753.743    323.91744    323.91744    207217.34    207217.34   -2062.9049   -2062.9049 
   15000   -74590.777   -74590.777   -74757.696   -74757.696      322.917      322.917    207177.39    207177.39   -1306.3475   -1306.3475 
Loop time of 57.8858 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.079 hours/ns, 17.275 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.183     | 57.183     | 57.183     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16305    | 0.16305    | 0.16305    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43493    | 0.43493    | 0.43493    |   0.0 |  0.75
Other   |            | 0.1046     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72139e+06 ave 2.72139e+06 max 2.72139e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721394
Ave neighs/atom = 680.348
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 = 312.55713127722, Press = -0.399738599611008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -74590.777   -74590.777   -74757.696   -74757.696      322.917      322.917    207177.39    207177.39   -1306.3475   -1306.3475 
   16000   -74587.896   -74587.896   -74746.963   -74746.963    307.72542    307.72542    207072.12    207072.12    1469.6066    1469.6066 
Loop time of 56.1309 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.539 ns/day, 15.592 hours/ns, 17.815 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.591     | 55.591     | 55.591     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22365    | 0.22365    | 0.22365    |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27203    | 0.27203    | 0.27203    |   0.0 |  0.48
Other   |            | 0.04433    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72172e+06 ave 2.72172e+06 max 2.72172e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721720
Ave neighs/atom = 680.43
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 = 312.489850614924, Press = 0.759470127934091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -74587.896   -74587.896   -74746.963   -74746.963    307.72542    307.72542    207072.12    207072.12    1469.6066    1469.6066 
   17000   -74591.437   -74591.437   -74746.946   -74746.946    300.84306    300.84306    207156.85    207156.85   -473.67181   -473.67181 
Loop time of 57.2732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.909 hours/ns, 17.460 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.568     | 56.568     | 56.568     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23657    | 0.23657    | 0.23657    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36399    | 0.36399    | 0.36399    |   0.0 |  0.64
Other   |            | 0.1051     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72214e+06 ave 2.72214e+06 max 2.72214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722144
Ave neighs/atom = 680.536
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 = 312.510550664419, Press = 0.137405995826486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -74591.437   -74591.437   -74746.946   -74746.946    300.84306    300.84306    207156.85    207156.85   -473.67181   -473.67181 
   18000    -74588.42    -74588.42    -74750.25    -74750.25    313.07238    313.07238     207087.4     207087.4    1013.6074    1013.6074 
Loop time of 57.3233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.507 ns/day, 15.923 hours/ns, 17.445 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.594     | 56.594     | 56.594     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24363    | 0.24363    | 0.24363    |   0.0 |  0.43
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.42158    | 0.42158    | 0.42158    |   0.0 |  0.74
Other   |            | 0.06399    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72177e+06 ave 2.72177e+06 max 2.72177e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721774
Ave neighs/atom = 680.443
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 = 312.619970186271, Press = 0.427929600849502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -74588.42    -74588.42    -74750.25    -74750.25    313.07238    313.07238     207087.4     207087.4    1013.6074    1013.6074 
   19000   -74587.406   -74587.406   -74752.253   -74752.253    318.90875    318.90875    207142.78    207142.78   -317.19299   -317.19299 
Loop time of 54.7868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.219 hours/ns, 18.253 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.084     | 54.084     | 54.084     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30454    | 0.30454    | 0.30454    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37359    | 0.37359    | 0.37359    |   0.0 |  0.68
Other   |            | 0.02498    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72238e+06 ave 2.72238e+06 max 2.72238e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722380
Ave neighs/atom = 680.595
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 = 312.642260154618, Press = 0.79567875749751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -74587.406   -74587.406   -74752.253   -74752.253    318.90875    318.90875    207142.78    207142.78   -317.19299   -317.19299 
   20000    -74595.01    -74595.01    -74751.84    -74751.84    303.39787    303.39787    207074.92    207074.92    1202.3384    1202.3384 
Loop time of 54.1106 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.597 ns/day, 15.031 hours/ns, 18.481 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.387     | 53.387     | 53.387     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24319    | 0.24319    | 0.24319    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43534    | 0.43534    | 0.43534    |   0.0 |  0.80
Other   |            | 0.04456    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.722e+06 ave 2.722e+06 max 2.722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722002
Ave neighs/atom = 680.5
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 = 312.541035031013, Press = 0.210505532988603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -74595.01    -74595.01    -74751.84    -74751.84    303.39787    303.39787    207074.92    207074.92    1202.3384    1202.3384 
   21000   -74589.756   -74589.756   -74750.966   -74750.966     311.8718     311.8718    207062.57    207062.57     1533.503     1533.503 
Loop time of 54.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.596 ns/day, 15.034 hours/ns, 18.476 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.349     | 53.349     | 53.349     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20451    | 0.20451    | 0.20451    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48592    | 0.48592    | 0.48592    |   0.0 |  0.90
Other   |            | 0.08485    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72232e+06 ave 2.72232e+06 max 2.72232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722320
Ave neighs/atom = 680.58
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 = 312.550766130895, Press = 0.0975260780190566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -74589.756   -74589.756   -74750.966   -74750.966     311.8718     311.8718    207062.57    207062.57     1533.503     1533.503 
   22000   -74583.119   -74583.119   -74744.241   -74744.241    311.70084    311.70084     207184.7     207184.7   -971.71433   -971.71433 
Loop time of 54.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.596 ns/day, 15.038 hours/ns, 18.472 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.51      | 53.51      | 53.51      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26426    | 0.26426    | 0.26426    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3168     | 0.3168     | 0.3168     |   0.0 |  0.59
Other   |            | 0.04474    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72236e+06 ave 2.72236e+06 max 2.72236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722362
Ave neighs/atom = 680.591
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 = 312.640335057977, Press = 0.352631322301242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -74583.119   -74583.119   -74744.241   -74744.241    311.70084    311.70084     207184.7     207184.7   -971.71433   -971.71433 
   23000   -74589.373   -74589.373   -74752.052   -74752.052    314.71261    314.71261    207052.16    207052.16    1759.3833    1759.3833 
Loop time of 52.5019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.646 ns/day, 14.584 hours/ns, 19.047 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.695     | 51.695     | 51.695     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22976    | 0.22976    | 0.22976    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49392    | 0.49392    | 0.49392    |   0.0 |  0.94
Other   |            | 0.08356    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.7213e+06 ave 2.7213e+06 max 2.7213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721302
Ave neighs/atom = 680.326
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 = 312.679563906367, Press = 0.621748071926869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -74589.373   -74589.373   -74752.052   -74752.052    314.71261    314.71261    207052.16    207052.16    1759.3833    1759.3833 
   24000   -74590.108   -74590.108   -74750.786   -74750.786    310.84275    310.84275    207101.87    207101.87     648.5399     648.5399 
Loop time of 54.7764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.216 hours/ns, 18.256 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.212     | 54.212     | 54.212     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17806    | 0.17806    | 0.17806    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36221    | 0.36221    | 0.36221    |   0.0 |  0.66
Other   |            | 0.02425    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72249e+06 ave 2.72249e+06 max 2.72249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722488
Ave neighs/atom = 680.622
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 = 312.703293497639, Press = -0.683678901462488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -74590.108   -74590.108   -74750.786   -74750.786    310.84275    310.84275    207101.87    207101.87     648.5399     648.5399 
   25000   -74586.487   -74586.487   -74747.747   -74747.747    311.96875    311.96875    207170.13    207170.13   -772.84147   -772.84147 
Loop time of 55.6386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.553 ns/day, 15.455 hours/ns, 17.973 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.066     | 55.066     | 55.066     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40339    | 0.40339    | 0.40339    |   0.0 |  0.73
Other   |            | 0.0448     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72218e+06 ave 2.72218e+06 max 2.72218e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722180
Ave neighs/atom = 680.545
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 = 312.798384599096, Press = -0.228778500109732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -74586.487   -74586.487   -74747.747   -74747.747    311.96875    311.96875    207170.13    207170.13   -772.84147   -772.84147 
   26000    -74591.14    -74591.14   -74752.517   -74752.517    312.19502    312.19502    207134.76    207134.76   -169.89437   -169.89437 
Loop time of 53.1191 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.627 ns/day, 14.755 hours/ns, 18.826 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.411     | 52.411     | 52.411     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27362    | 0.27362    | 0.27362    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3926     | 0.3926     | 0.3926     |   0.0 |  0.74
Other   |            | 0.04227    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72146e+06 ave 2.72146e+06 max 2.72146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721462
Ave neighs/atom = 680.365
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 = 312.796219710672, Press = 0.566861150649691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -74591.14    -74591.14   -74752.517   -74752.517    312.19502    312.19502    207134.76    207134.76   -169.89437   -169.89437 
   27000   -74584.201   -74584.201   -74746.881   -74746.881    314.71624    314.71624    207177.47    207177.47   -901.79107   -901.79107 
Loop time of 54.5064 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.926     | 53.926     | 53.926     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40247    | 0.40247    | 0.40247    |   0.0 |  0.74
Other   |            | 0.02457    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.722e+06 ave 2.722e+06 max 2.722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721998
Ave neighs/atom = 680.5
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 = 312.81679277528, Press = 0.141737936680944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -74584.201   -74584.201   -74746.881   -74746.881    314.71624    314.71624    207177.47    207177.47   -901.79107   -901.79107 
   28000   -74588.973   -74588.973   -74747.896   -74747.896    307.44573    307.44573     207110.2     207110.2    573.49617    573.49617 
Loop time of 53.6265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.611 ns/day, 14.896 hours/ns, 18.647 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.98      | 52.98      | 52.98      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40416    | 0.40416    | 0.40416    |   0.0 |  0.75
Other   |            | 0.07689    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.7215e+06 ave 2.7215e+06 max 2.7215e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721496
Ave neighs/atom = 680.374
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 = 312.873687295215, Press = -0.0356663899545899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -74588.973   -74588.973   -74747.896   -74747.896    307.44573    307.44573     207110.2     207110.2    573.49617    573.49617 
   29000   -74588.792   -74588.792   -74746.197   -74746.197    304.51134    304.51134    207147.41    207147.41   -210.31137   -210.31137 
Loop time of 52.5001 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.646 ns/day, 14.583 hours/ns, 19.048 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.812     | 51.812     | 51.812     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20558    | 0.20558    | 0.20558    |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38747    | 0.38747    | 0.38747    |   0.0 |  0.74
Other   |            | 0.09521    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72202e+06 ave 2.72202e+06 max 2.72202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722016
Ave neighs/atom = 680.504
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 = 312.96504575498, Press = -0.666931217435378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -74588.792   -74588.792   -74746.197   -74746.197    304.51134    304.51134    207147.41    207147.41   -210.31137   -210.31137 
   30000   -74584.586   -74584.586   -74748.372   -74748.372    316.85604    316.85604     207218.8     207218.8   -1893.8772   -1893.8772 
Loop time of 52.1812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.656 ns/day, 14.495 hours/ns, 19.164 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.334     | 51.334     | 51.334     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34463    | 0.34463    | 0.34463    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43792    | 0.43792    | 0.43792    |   0.0 |  0.84
Other   |            | 0.06473    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.7217e+06 ave 2.7217e+06 max 2.7217e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721700
Ave neighs/atom = 680.425
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 = 312.989207928685, Press = 0.247509388253403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -74584.586   -74584.586   -74748.372   -74748.372    316.85604    316.85604     207218.8     207218.8   -1893.8772   -1893.8772 
   31000   -74590.666   -74590.666    -74749.67    -74749.67    307.60392    307.60392    207114.82    207114.82    396.16308    396.16308 
Loop time of 52.8331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.635 ns/day, 14.676 hours/ns, 18.928 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.03      | 52.03      | 52.03      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22951    | 0.22951    | 0.22951    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50912    | 0.50912    | 0.50912    |   0.0 |  0.96
Other   |            | 0.0647     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72124e+06 ave 2.72124e+06 max 2.72124e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721244
Ave neighs/atom = 680.311
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 = 312.986480336189, Press = 0.365322205643845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -74590.666   -74590.666    -74749.67    -74749.67    307.60392    307.60392    207114.82    207114.82    396.16308    396.16308 
   32000   -74583.636   -74583.636   -74747.448   -74747.448    316.90514    316.90514    207119.16    207119.16    416.67411    416.67411 
Loop time of 50.3501 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.716 ns/day, 13.986 hours/ns, 19.861 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.851     | 49.851     | 49.851     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13334    | 0.13334    | 0.13334    |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34109    | 0.34109    | 0.34109    |   0.0 |  0.68
Other   |            | 0.02436    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72215e+06 ave 2.72215e+06 max 2.72215e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722146
Ave neighs/atom = 680.537
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 = 313.018093917528, Press = -0.221025713855781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -74583.636   -74583.636   -74747.448   -74747.448    316.90514    316.90514    207119.16    207119.16    416.67411    416.67411 
   33000   -74589.318   -74589.318   -74747.772   -74747.772    306.54015    306.54015    207180.86    207180.86   -1039.8079   -1039.8079 
Loop time of 50.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.719 ns/day, 13.962 hours/ns, 19.895 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.713     | 49.713     | 49.713     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1837     | 0.1837     | 0.1837     |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34216    | 0.34216    | 0.34216    |   0.0 |  0.68
Other   |            | 0.02462    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72181e+06 ave 2.72181e+06 max 2.72181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721806
Ave neighs/atom = 680.452
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
207131.952779313

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0