# 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 3.638568460941315*${_u_distance}
variable latticeconst_converted equal 3.638568460941315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63856846094132
Lattice spacing in x,y,z = 3.63857 3.63857 3.63857
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3857 36.3857 36.3857)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00052309 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 EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_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 48171.6644157312    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*1*${_u_distance})
variable      V0_metal equal 48171.6644157312/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48171.6644157312*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48171.6644157312 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13464.779   -13464.779    -13626.65    -13626.65       313.15       313.15    48171.664    48171.664    3589.1154    3589.1154 
    1000   -13288.585   -13288.585   -13453.575   -13453.575    319.18495    319.18495    48381.406    48381.406    36.170506    36.170506 
Loop time of 66.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.299 ns/day, 18.473 hours/ns, 15.037 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.969     | 65.969     | 65.969     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12828    | 0.12828    | 0.12828    |   0.0 |  0.19
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.36254    | 0.36254    | 0.36254    |   0.0 |  0.55
Other   |            | 0.04302    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13288.585   -13288.585   -13453.575   -13453.575    319.18495    319.18495    48381.406    48381.406    36.170506    36.170506 
    2000   -13304.451   -13304.451   -13468.064   -13468.064    316.52006    316.52006    48291.901    48291.901    1900.5905    1900.5905 
Loop time of 64.8333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.009 hours/ns, 15.424 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.351     | 64.351     | 64.351     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12854    | 0.12854    | 0.12854    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31088    | 0.31088    | 0.31088    |   0.0 |  0.48
Other   |            | 0.04317    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27892e+06 ave 1.27892e+06 max 1.27892e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278918
Ave neighs/atom = 319.729
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13304.451   -13304.451   -13468.064   -13468.064    316.52006    316.52006    48291.901    48291.901    1900.5905    1900.5905 
    3000   -13292.934   -13292.934   -13456.347   -13456.347     316.1326     316.1326    48414.703    48414.703   -1344.2361   -1344.2361 
Loop time of 66.7436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.204     | 66.204     | 66.204     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15482    | 0.15482    | 0.15482    |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.34236    | 0.34236    | 0.34236    |   0.0 |  0.51
Other   |            | 0.04287    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27937e+06 ave 1.27937e+06 max 1.27937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279366
Ave neighs/atom = 319.841
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13292.934   -13292.934   -13456.347   -13456.347     316.1326     316.1326    48414.703    48414.703   -1344.2361   -1344.2361 
    4000   -13299.457   -13299.457   -13463.845   -13463.845    318.01947    318.01947    48337.378    48337.378    600.06409    600.06409 
Loop time of 60.8455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.902 hours/ns, 16.435 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.407     | 60.407     | 60.407     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15917    | 0.15917    | 0.15917    |   0.0 |  0.26
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.21645    | 0.21645    | 0.21645    |   0.0 |  0.36
Other   |            | 0.06307    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279022
Ave neighs/atom = 319.755
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13299.457   -13299.457   -13463.845   -13463.845    318.01947    318.01947    48337.378    48337.378    600.06409    600.06409 
    5000   -13296.605   -13296.605   -13458.981   -13458.981    314.12689    314.12689    48400.074    48400.074   -1103.0326   -1103.0326 
Loop time of 57.2238 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.896 hours/ns, 17.475 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.659     | 56.659     | 56.659     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12908    | 0.12908    | 0.12908    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41268    | 0.41268    | 0.41268    |   0.0 |  0.72
Other   |            | 0.02307    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279412
Ave neighs/atom = 319.853
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 = 316.681142764742, Press = -170.884422093118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13296.605   -13296.605   -13458.981   -13458.981    314.12689    314.12689    48400.074    48400.074   -1103.0326   -1103.0326 
    6000   -13297.383   -13297.383   -13458.384   -13458.384    311.46637    311.46637     48301.74     48301.74    1840.3404    1840.3404 
Loop time of 57.2489 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.902 hours/ns, 17.468 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.671     | 56.671     | 56.671     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11801    | 0.11801    | 0.11801    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40659    | 0.40659    | 0.40659    |   0.0 |  0.71
Other   |            | 0.05306    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27908e+06 ave 1.27908e+06 max 1.27908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279080
Ave neighs/atom = 319.77
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 = 312.844793880345, Press = 21.8333071258473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13297.383   -13297.383   -13458.384   -13458.384    311.46637    311.46637     48301.74     48301.74    1840.3404    1840.3404 
    7000   -13296.666   -13296.666   -13458.239   -13458.239    312.57494    312.57494     48466.09     48466.09    -2794.056    -2794.056 
Loop time of 58.2118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.484 ns/day, 16.170 hours/ns, 17.179 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.818     | 57.818     | 57.818     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08804    | 0.08804    | 0.08804    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26861    | 0.26861    | 0.26861    |   0.0 |  0.46
Other   |            | 0.03743    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27938e+06 ave 1.27938e+06 max 1.27938e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279376
Ave neighs/atom = 319.844
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 = 313.161350985272, Press = -1.01666738657597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13296.666   -13296.666   -13458.239   -13458.239    312.57494    312.57494     48466.09     48466.09    -2794.056    -2794.056 
    8000   -13300.368   -13300.368   -13460.943   -13460.943    310.64468    310.64468    48280.309    48280.309    2459.3719    2459.3719 
Loop time of 62.5011 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.836     | 61.836     | 61.836     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12822    | 0.12822    | 0.12822    |   0.0 |  0.21
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.47357    | 0.47357    | 0.47357    |   0.0 |  0.76
Other   |            | 0.06307    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27887e+06 ave 1.27887e+06 max 1.27887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278868
Ave neighs/atom = 319.717
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 = 313.292151782955, Press = -3.50203262153861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13300.368   -13300.368   -13460.943   -13460.943    310.64468    310.64468    48280.309    48280.309    2459.3719    2459.3719 
    9000   -13296.926   -13296.926   -13461.166   -13461.166    317.73305    317.73305    48411.398    48411.398   -1286.7305   -1286.7305 
Loop time of 62.8856 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.468 hours/ns, 15.902 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.257     | 62.257     | 62.257     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16781    | 0.16781    | 0.16781    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39811    | 0.39811    | 0.39811    |   0.0 |  0.63
Other   |            | 0.06279    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27941e+06 ave 1.27941e+06 max 1.27941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279414
Ave neighs/atom = 319.853
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 = 313.182527719931, Press = 1.7546200227496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13296.926   -13296.926   -13461.166   -13461.166    317.73305    317.73305    48411.398    48411.398   -1286.7305   -1286.7305 
   10000   -13295.883   -13295.883   -13460.828   -13460.828    319.09805    319.09805    48335.271    48335.271    763.94761    763.94761 
Loop time of 65.9418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.317 hours/ns, 15.165 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.249     | 65.249     | 65.249     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22836    | 0.22836    | 0.22836    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36184    | 0.36184    | 0.36184    |   0.0 |  0.55
Other   |            | 0.103      |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279166
Ave neighs/atom = 319.791
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 = 313.381424536438, Press = -3.15118782494146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13295.883   -13295.883   -13460.828   -13460.828    319.09805    319.09805    48335.271    48335.271    763.94761    763.94761 
   11000   -13298.114   -13298.114   -13462.871   -13462.871     318.7345     318.7345    48398.529    48398.529   -1094.1861   -1094.1861 
Loop time of 70.6719 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.631 hours/ns, 14.150 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.072     | 70.072     | 70.072     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10818    | 0.10818    | 0.10818    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44889    | 0.44889    | 0.44889    |   0.0 |  0.64
Other   |            | 0.04299    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27929e+06 ave 1.27929e+06 max 1.27929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279286
Ave neighs/atom = 319.822
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 = 313.530060508272, Press = 5.96555554060183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13298.114   -13298.114   -13462.871   -13462.871     318.7345     318.7345    48398.529    48398.529   -1094.1861   -1094.1861 
   12000   -13292.062   -13292.062   -13461.536   -13461.536    327.85861    327.85861    48333.804    48333.804    986.51644    986.51644 
Loop time of 70.7142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.643 hours/ns, 14.141 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.905     | 69.905     | 69.905     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20852    | 0.20852    | 0.20852    |   0.0 |  0.29
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.55706    | 0.55706    | 0.55706    |   0.0 |  0.79
Other   |            | 0.04314    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27901e+06 ave 1.27901e+06 max 1.27901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279014
Ave neighs/atom = 319.753
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 = 313.713253002464, Press = -7.11859118760405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13292.062   -13292.062   -13461.536   -13461.536    327.85861    327.85861    48333.804    48333.804    986.51644    986.51644 
   13000   -13299.162   -13299.162   -13463.264   -13463.264    317.46502    317.46502    48377.309    48377.309   -465.16323   -465.16323 
Loop time of 69.1811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.217 hours/ns, 14.455 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.542     | 68.542     | 68.542     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22759    | 0.22759    | 0.22759    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32858    | 0.32858    | 0.32858    |   0.0 |  0.47
Other   |            | 0.08269    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27921e+06 ave 1.27921e+06 max 1.27921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279206
Ave neighs/atom = 319.801
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 = 313.802909075687, Press = 6.63953839372049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13299.162   -13299.162   -13463.264   -13463.264    317.46502    317.46502    48377.309    48377.309   -465.16323   -465.16323 
   14000    -13290.27    -13290.27   -13454.627   -13454.627     317.9587     317.9587    48372.204    48372.204    87.176151    87.176151 
Loop time of 65.2751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.132 hours/ns, 15.320 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.716     | 64.716     | 64.716     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088065   | 0.088065   | 0.088065   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42858    | 0.42858    | 0.42858    |   0.0 |  0.66
Other   |            | 0.04284    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2793e+06 ave 1.2793e+06 max 1.2793e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279300
Ave neighs/atom = 319.825
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 = 313.767235811807, Press = -3.17080666592179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13290.27    -13290.27   -13454.627   -13454.627     317.9587     317.9587    48372.204    48372.204    87.176151    87.176151 
   15000   -13299.883   -13299.883   -13458.773   -13458.773    307.38379    307.38379    48359.215    48359.215    127.66798    127.66798 
Loop time of 60.4252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.785 hours/ns, 16.549 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.926     | 59.926     | 59.926     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087977   | 0.087977   | 0.087977   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35816    | 0.35816    | 0.35816    |   0.0 |  0.59
Other   |            | 0.05282    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27897e+06 ave 1.27897e+06 max 1.27897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278968
Ave neighs/atom = 319.742
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 = 313.887489139833, Press = 2.22596352906885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13299.883   -13299.883   -13458.773   -13458.773    307.38379    307.38379    48359.215    48359.215    127.66798    127.66798 
   16000    -13293.95    -13293.95   -13460.109   -13460.109    321.44561    321.44561    48354.082    48354.082    460.70772    460.70772 
Loop time of 61.6067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.402 ns/day, 17.113 hours/ns, 16.232 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.016     | 61.016     | 61.016     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10728    | 0.10728    | 0.10728    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40028    | 0.40028    | 0.40028    |   0.0 |  0.65
Other   |            | 0.08293    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279040
Ave neighs/atom = 319.76
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 = 313.983344555847, Press = -1.16140627969561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13293.95    -13293.95   -13460.109   -13460.109    321.44561    321.44561    48354.082    48354.082    460.70772    460.70772 
   17000   -13298.069   -13298.069   -13458.682   -13458.682    310.71576    310.71576    48391.567    48391.567   -653.96332   -653.96332 
Loop time of 58.4315 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.231 hours/ns, 17.114 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.892     | 57.892     | 57.892     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18844    | 0.18844    | 0.18844    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2882     | 0.2882     | 0.2882     |   0.0 |  0.49
Other   |            | 0.063      |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27915e+06 ave 1.27915e+06 max 1.27915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279148
Ave neighs/atom = 319.787
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 = 313.901662834629, Press = 4.70624720887097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13298.069   -13298.069   -13458.682   -13458.682    310.71576    310.71576    48391.567    48391.567   -653.96332   -653.96332 
   18000   -13290.859   -13290.859   -13453.774   -13453.774    315.17158    315.17158    48362.732    48362.732    564.45045    564.45045 
Loop time of 59.6092 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.449 ns/day, 16.558 hours/ns, 16.776 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.091     | 59.091     | 59.091     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16791    | 0.16791    | 0.16791    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30766    | 0.30766    | 0.30766    |   0.0 |  0.52
Other   |            | 0.04294    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27891e+06 ave 1.27891e+06 max 1.27891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278912
Ave neighs/atom = 319.728
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 = 314.007002729368, Press = -5.96870020369138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13290.859   -13290.859   -13453.774   -13453.774    315.17158    315.17158    48362.732    48362.732    564.45045    564.45045 
   19000    -13298.04    -13298.04   -13461.922   -13461.922    317.04191    317.04191    48371.475    48371.475   -285.43885   -285.43885 
Loop time of 56.8819 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.801 hours/ns, 17.580 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.285     | 56.285     | 56.285     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067932   | 0.067932   | 0.067932   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38626    | 0.38626    | 0.38626    |   0.0 |  0.68
Other   |            | 0.143      |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27884e+06 ave 1.27884e+06 max 1.27884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278842
Ave neighs/atom = 319.711
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 = 313.960076452435, Press = 3.99594149347275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13298.04    -13298.04   -13461.922   -13461.922    317.04191    317.04191    48371.475    48371.475   -285.43885   -285.43885 
   20000   -13296.634   -13296.634   -13458.495   -13458.495    313.12933    313.12933    48381.344    48381.344   -396.81553   -396.81553 
Loop time of 55.7855 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.549 ns/day, 15.496 hours/ns, 17.926 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.296     | 55.296     | 55.296     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088451   | 0.088451   | 0.088451   |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31809    | 0.31809    | 0.31809    |   0.0 |  0.57
Other   |            | 0.08327    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279108
Ave neighs/atom = 319.777
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 = 313.863995941463, Press = -1.62476174965978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13296.634   -13296.634   -13458.495   -13458.495    313.12933    313.12933    48381.344    48381.344   -396.81553   -396.81553 
   21000   -13303.574   -13303.574   -13463.097   -13463.097    308.60743    308.60743    48354.294    48354.294    95.732937    95.732937 
Loop time of 64.9526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.283     | 64.283     | 64.283     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21314    | 0.21314    | 0.21314    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39323    | 0.39323    | 0.39323    |   0.0 |  0.61
Other   |            | 0.06292    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2792e+06 ave 1.2792e+06 max 1.2792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279202
Ave neighs/atom = 319.8
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 = 313.752030311756, Press = 2.03691948242282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13303.574   -13303.574   -13463.097   -13463.097    308.60743    308.60743    48354.294    48354.294    95.732937    95.732937 
   22000   -13295.083   -13295.083   -13454.625   -13454.625    308.64338    308.64338    48392.355    48392.355   -657.71723   -657.71723 
Loop time of 62.1571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.390 ns/day, 17.266 hours/ns, 16.088 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.519     | 61.519     | 61.519     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14764    | 0.14764    | 0.14764    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4675     | 0.4675     | 0.4675     |   0.0 |  0.75
Other   |            | 0.02272    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27922e+06 ave 1.27922e+06 max 1.27922e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279222
Ave neighs/atom = 319.805
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 = 313.65038369933, Press = -2.70514488756432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13295.083   -13295.083   -13454.625   -13454.625    308.64338    308.64338    48392.355    48392.355   -657.71723   -657.71723 
   23000   -13301.143   -13301.143   -13462.739   -13462.739    312.61861    312.61861     48288.57     48288.57    2092.8849    2092.8849 
Loop time of 57.6902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.498 ns/day, 16.025 hours/ns, 17.334 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.043     | 57.043     | 57.043     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1887     | 0.1887     | 0.1887     |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41527    | 0.41527    | 0.41527    |   0.0 |  0.72
Other   |            | 0.04346    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278954
Ave neighs/atom = 319.738
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 = 313.593622217107, Press = 4.26795458877909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13301.143   -13301.143   -13462.739   -13462.739    312.61861    312.61861     48288.57     48288.57    2092.8849    2092.8849 
   24000    -13298.46    -13298.46   -13459.822   -13459.822    312.16495    312.16495    48426.089    48426.089   -1757.3687   -1757.3687 
Loop time of 59.6191 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.449 ns/day, 16.561 hours/ns, 16.773 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.068     | 59.068     | 59.068     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10757    | 0.10757    | 0.10757    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42028    | 0.42028    | 0.42028    |   0.0 |  0.70
Other   |            | 0.0228     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279398
Ave neighs/atom = 319.849
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 = 313.585113823027, Press = -2.54199839022826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13298.46    -13298.46   -13459.822   -13459.822    312.16495    312.16495    48426.089    48426.089   -1757.3687   -1757.3687 
   25000       -13296       -13296   -13459.896   -13459.896    317.06783    317.06783    48344.616    48344.616    668.26955    668.26955 
Loop time of 57.6786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.498 ns/day, 16.022 hours/ns, 17.337 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.971     | 56.971     | 56.971     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22799    | 0.22799    | 0.22799    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39693    | 0.39693    | 0.39693    |   0.0 |  0.69
Other   |            | 0.08287    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27893e+06 ave 1.27893e+06 max 1.27893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278928
Ave neighs/atom = 319.732
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 = 313.588285091899, Press = 1.29009096904161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000       -13296       -13296   -13459.896   -13459.896    317.06783    317.06783    48344.616    48344.616    668.26955    668.26955 
   26000   -13294.515   -13294.515   -13458.942   -13458.942    318.09383    318.09383    48414.147    48414.147   -1313.2471   -1313.2471 
Loop time of 55.2965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.360 hours/ns, 18.084 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.818     | 54.818     | 54.818     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14873    | 0.14873    | 0.14873    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30691    | 0.30691    | 0.30691    |   0.0 |  0.56
Other   |            | 0.02288    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27913e+06 ave 1.27913e+06 max 1.27913e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279126
Ave neighs/atom = 319.781
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 = 313.568474225887, Press = -0.456149342442944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13294.515   -13294.515   -13458.942   -13458.942    318.09383    318.09383    48414.147    48414.147   -1313.2471   -1313.2471 
   27000   -13297.991   -13297.991    -13459.47    -13459.47    312.39215    312.39215    48324.506    48324.506    1228.5246    1228.5246 
Loop time of 51.6125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.337 hours/ns, 19.375 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.156     | 51.156     | 51.156     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12759    | 0.12759    | 0.12759    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30642    | 0.30642    | 0.30642    |   0.0 |  0.59
Other   |            | 0.0226     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27887e+06 ave 1.27887e+06 max 1.27887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278874
Ave neighs/atom = 319.719
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 = 313.653871456279, Press = 1.38268301153285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13297.991   -13297.991    -13459.47    -13459.47    312.39215    312.39215    48324.506    48324.506    1228.5246    1228.5246 
   28000    -13299.91    -13299.91    -13459.29    -13459.29    308.33072    308.33072    48409.297    48409.297   -1194.4845   -1194.4845 
Loop time of 47.6479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.236 hours/ns, 20.987 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.152     | 47.152     | 47.152     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12772    | 0.12772    | 0.12772    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32554    | 0.32554    | 0.32554    |   0.0 |  0.68
Other   |            | 0.04253    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279116
Ave neighs/atom = 319.779
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 = 313.580075361036, Press = 0.492147776425702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13299.91    -13299.91    -13459.29    -13459.29    308.33072    308.33072    48409.297    48409.297   -1194.4845   -1194.4845 
   29000   -13297.078   -13297.078   -13461.628   -13461.628    318.33322    318.33322    48316.431    48316.431    1224.4099    1224.4099 
Loop time of 47.8967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.804 ns/day, 13.305 hours/ns, 20.878 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.38      | 47.38      | 47.38      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10782    | 0.10782    | 0.10782    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34626    | 0.34626    | 0.34626    |   0.0 |  0.72
Other   |            | 0.06274    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279020
Ave neighs/atom = 319.755
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 = 313.51510688855, Press = -0.664037160699827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13297.078   -13297.078   -13461.628   -13461.628    318.33322    318.33322    48316.431    48316.431    1224.4099    1224.4099 
   30000   -13296.844   -13296.844   -13460.399   -13460.399    316.40793    316.40793    48434.759    48434.759   -2163.9684   -2163.9684 
Loop time of 45.5386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.147     | 45.147     | 45.147     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12347    | 0.12347    | 0.12347    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22544    | 0.22544    | 0.22544    |   0.0 |  0.50
Other   |            | 0.04251    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279352
Ave neighs/atom = 319.838
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 = 313.452404485607, Press = 2.56690515054647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13296.844   -13296.844   -13460.399   -13460.399    316.40793    316.40793    48434.759    48434.759   -2163.9684   -2163.9684 
   31000   -13301.477   -13301.477   -13465.897   -13465.897    318.08153    318.08153    48336.699    48336.699    464.81021    464.81021 
Loop time of 43.3734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.048 hours/ns, 23.056 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.015     | 43.015     | 43.015     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087308   | 0.087308   | 0.087308   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24869    | 0.24869    | 0.24869    |   0.0 |  0.57
Other   |            | 0.02274    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27903e+06 ave 1.27903e+06 max 1.27903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279026
Ave neighs/atom = 319.757
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 = 313.456683066484, Press = -1.56800870036859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13301.477   -13301.477   -13465.897   -13465.897    318.08153    318.08153    48336.699    48336.699    464.81021    464.81021 
   32000    -13296.63    -13296.63   -13459.583   -13459.583    315.24383    315.24383    48367.036    48367.036   -103.99985   -103.99985 
Loop time of 43.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.998 ns/day, 12.014 hours/ns, 23.121 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.912     | 42.912     | 42.912     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088158   | 0.088158   | 0.088158   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20666    | 0.20666    | 0.20666    |   0.0 |  0.48
Other   |            | 0.04297    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2792e+06 ave 1.2792e+06 max 1.2792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279200
Ave neighs/atom = 319.8
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 = 313.432298611087, Press = 1.5299192256047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -13296.63    -13296.63   -13459.583   -13459.583    315.24383    315.24383    48367.036    48367.036   -103.99985   -103.99985 
   33000   -13300.904   -13300.904   -13461.104   -13461.104    309.91699    309.91699    48346.402    48346.402    366.07685    366.07685 
Loop time of 43.8665 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.970 ns/day, 12.185 hours/ns, 22.796 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.49      | 43.49      | 43.49      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087777   | 0.087777   | 0.087777   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26602    | 0.26602    | 0.26602    |   0.0 |  0.61
Other   |            | 0.02256    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279118
Ave neighs/atom = 319.779
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
48365.6495513809

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0