# 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 4.050010219216347*${_u_distance}
variable latticeconst_converted equal 4.050010219216347*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05001021921635
Lattice spacing in x,y,z = 4.05001 4.05001 4.05001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5001 40.5001 40.5001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463963 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.6278633574    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*1*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.6278633574*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.6278633574 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 = 7.58441
  ghost atom cutoff = 7.58441
  binsize = 3.79221, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.58441
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13398.137   -13398.137   -13560.008   -13560.008       313.15       313.15    66430.628    66430.628    2602.6696    2602.6696 
    1000   -13221.006   -13221.006   -13386.333   -13386.333    319.83549    319.83549    67827.553    67827.553   -91.753664   -91.753664 
Loop time of 17.6213 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.903 ns/day, 4.895 hours/ns, 56.750 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.114     | 17.114     | 17.114     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12046    | 0.12046    | 0.12046    |   0.0 |  0.68
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36601    | 0.36601    | 0.36601    |   0.0 |  2.08
Other   |            | 0.02028    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13221.006   -13221.006   -13386.333   -13386.333    319.83549    319.83549    67827.553    67827.553   -91.753664   -91.753664 
    2000   -13235.147   -13235.147   -13395.812   -13395.812    310.81563    310.81563    67782.286    67782.286   -419.99976   -419.99976 
Loop time of 17.6513 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.895 ns/day, 4.903 hours/ns, 56.653 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.315     | 17.315     | 17.315     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060049   | 0.060049   | 0.060049   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23567    | 0.23567    | 0.23567    |   0.0 |  1.34
Other   |            | 0.04024    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415646 ave 415646 max 415646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415646
Ave neighs/atom = 103.912
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13235.147   -13235.147   -13395.812   -13395.812    310.81563    310.81563    67782.286    67782.286   -419.99976   -419.99976 
    3000   -13227.724   -13227.724   -13392.177   -13392.177    318.14372    318.14372     67825.21     67825.21   -497.30279   -497.30279 
Loop time of 19.9349 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.334 ns/day, 5.537 hours/ns, 50.163 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    | 19.329     | 19.329     | 19.329     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18007    | 0.18007    | 0.18007    |   0.0 |  0.90
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36608    | 0.36608    | 0.36608    |   0.0 |  1.84
Other   |            | 0.06017    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415330 ave 415330 max 415330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415330
Ave neighs/atom = 103.832
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13227.724   -13227.724   -13392.177   -13392.177    318.14372    318.14372     67825.21     67825.21   -497.30279   -497.30279 
    4000   -13234.487   -13234.487    -13391.43    -13391.43    303.61575    303.61575    67778.682    67778.682    9.6740973    9.6740973 
Loop time of 19.1362 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.515 ns/day, 5.316 hours/ns, 52.257 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.611     | 18.611     | 18.611     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079729   | 0.079729   | 0.079729   |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42538    | 0.42538    | 0.42538    |   0.0 |  2.22
Other   |            | 0.02014    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414906 ave 414906 max 414906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414906
Ave neighs/atom = 103.727
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13234.487   -13234.487    -13391.43    -13391.43    303.61575    303.61575    67778.682    67778.682    9.6740973    9.6740973 
    5000   -13229.275   -13229.275   -13393.773   -13393.773    318.23228    318.23228    67734.448    67734.448    431.89494    431.89494 
Loop time of 20.1822 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.617     | 19.617     | 19.617     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089391   | 0.089391   | 0.089391   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43537    | 0.43537    | 0.43537    |   0.0 |  2.16
Other   |            | 0.04004    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415974 ave 415974 max 415974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415974
Ave neighs/atom = 103.993
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 = 314.900140394325, Press = 318.619132505716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13229.275   -13229.275   -13393.773   -13393.773    318.23228    318.23228    67734.448    67734.448    431.89494    431.89494 
    6000   -13234.453   -13234.453   -13394.958   -13394.958    310.50865    310.50865    67701.499    67701.499    586.20398    586.20398 
Loop time of 20.4185 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.231 ns/day, 5.672 hours/ns, 48.975 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.918     | 19.918     | 19.918     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11992    | 0.11992    | 0.11992    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34018    | 0.34018    | 0.34018    |   0.0 |  1.67
Other   |            | 0.0402     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416816 ave 416816 max 416816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416816
Ave neighs/atom = 104.204
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 = 312.889628115802, Press = 4.40746651203999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13234.453   -13234.453   -13394.958   -13394.958    310.50865    310.50865    67701.499    67701.499    586.20398    586.20398 
    7000   -13229.389   -13229.389   -13391.354   -13391.354    313.33097    313.33097    67861.702    67861.702   -821.12677   -821.12677 
Loop time of 20.8735 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.798 hours/ns, 47.908 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.36      | 20.36      | 20.36      |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061552   | 0.061552   | 0.061552   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41197    | 0.41197    | 0.41197    |   0.0 |  1.97
Other   |            | 0.04044    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417550 ave 417550 max 417550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417550
Ave neighs/atom = 104.388
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 = 313.25018083649, Press = -10.9858067766244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13229.389   -13229.389   -13391.354   -13391.354    313.33097    313.33097    67861.702    67861.702   -821.12677   -821.12677 
    8000   -13231.032   -13231.032   -13393.147   -13393.147    313.62201    313.62201    67884.581    67884.581   -1238.1661   -1238.1661 
Loop time of 20.1361 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.291 ns/day, 5.593 hours/ns, 49.662 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    | 19.674     | 19.674     | 19.674     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12138    | 0.12138    | 0.12138    |   0.0 |  0.60
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28057    | 0.28057    | 0.28057    |   0.0 |  1.39
Other   |            | 0.06046    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414514 ave 414514 max 414514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414514
Ave neighs/atom = 103.629
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 = 312.901665721013, Press = 14.4736012625255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13231.032   -13231.032   -13393.147   -13393.147    313.62201    313.62201    67884.581    67884.581   -1238.1661   -1238.1661 
    9000   -13237.032   -13237.032   -13397.111   -13397.111    309.68388    309.68388    67708.377    67708.377    343.08941    343.08941 
Loop time of 16.9714 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.091 ns/day, 4.714 hours/ns, 58.923 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.601     | 16.601     | 16.601     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080407   | 0.080407   | 0.080407   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24949    | 0.24949    | 0.24949    |   0.0 |  1.47
Other   |            | 0.0403     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413758 ave 413758 max 413758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413758
Ave neighs/atom = 103.439
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 = 312.738404486756, Press = 10.6256478519308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13237.032   -13237.032   -13397.111   -13397.111    309.68388    309.68388    67708.377    67708.377    343.08941    343.08941 
   10000   -13229.522   -13229.522   -13392.679   -13392.679     315.6382     315.6382    67741.612    67741.612    421.34516    421.34516 
Loop time of 18.5506 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.658 ns/day, 5.153 hours/ns, 53.907 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.047     | 18.047     | 18.047     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0797     | 0.0797     | 0.0797     |   0.0 |  0.43
Output  | 0.012482   | 0.012482   | 0.012482   |   0.0 |  0.07
Modify  | 0.3115     | 0.3115     | 0.3115     |   0.0 |  1.68
Other   |            | 0.1004     |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417188 ave 417188 max 417188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417188
Ave neighs/atom = 104.297
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 = 312.480774162441, Press = 1.5244474865013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13229.522   -13229.522   -13392.679   -13392.679     315.6382     315.6382    67741.612    67741.612    421.34516    421.34516 
   11000   -13236.216   -13236.216   -13396.568   -13396.568    310.21239    310.21239    67781.351    67781.351   -375.64422   -375.64422 
Loop time of 18.4262 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.689 ns/day, 5.118 hours/ns, 54.270 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.955     | 17.955     | 17.955     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079893   | 0.079893   | 0.079893   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35104    | 0.35104    | 0.35104    |   0.0 |  1.91
Other   |            | 0.0402     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416426 ave 416426 max 416426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416426
Ave neighs/atom = 104.106
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 = 312.365471263502, Press = -0.0509985130127715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13236.216   -13236.216   -13396.568   -13396.568    310.21239    310.21239    67781.351    67781.351   -375.64422   -375.64422 
   12000   -13230.437   -13230.437   -13390.167   -13390.167    309.00907    309.00907    67842.228    67842.228   -587.05156   -587.05156 
Loop time of 18.4455 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.684 ns/day, 5.124 hours/ns, 54.214 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.999     | 17.999     | 17.999     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060207   | 0.060207   | 0.060207   |   0.0 |  0.33
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.32586    | 0.32586    | 0.32586    |   0.0 |  1.77
Other   |            | 0.06039    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415604 ave 415604 max 415604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415604
Ave neighs/atom = 103.901
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 = 312.423744322093, Press = 5.53657393819501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13230.437   -13230.437   -13390.167   -13390.167    309.00907    309.00907    67842.228    67842.228   -587.05156   -587.05156 
   13000   -13226.553   -13226.553    -13390.96    -13390.96    318.05489    318.05489    67768.393    67768.393    192.55788    192.55788 
Loop time of 15.4491 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.593 ns/day, 4.291 hours/ns, 64.729 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.116     | 15.116     | 15.116     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060025   | 0.060025   | 0.060025   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25244    | 0.25244    | 0.25244    |   0.0 |  1.63
Other   |            | 0.02022    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415010 ave 415010 max 415010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415010
Ave neighs/atom = 103.752
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 = 312.583833881825, Press = 8.47815101778616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13226.553   -13226.553    -13390.96    -13390.96    318.05489    318.05489    67768.393    67768.393    192.55788    192.55788 
   14000   -13232.829   -13232.829   -13394.107   -13394.107    312.00361    312.00361    67651.331    67651.331    1302.0555    1302.0555 
Loop time of 18.2137 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.744 ns/day, 5.059 hours/ns, 54.904 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.737     | 17.737     | 17.737     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080137   | 0.080137   | 0.080137   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35574    | 0.35574    | 0.35574    |   0.0 |  1.95
Other   |            | 0.04038    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416500 ave 416500 max 416500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416500
Ave neighs/atom = 104.125
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 = 312.630292007757, Press = 2.25400906095518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13232.829   -13232.829   -13394.107   -13394.107    312.00361    312.00361    67651.331    67651.331    1302.0555    1302.0555 
   15000   -13235.694   -13235.694   -13394.525   -13394.525    307.26862    307.26862    67728.838    67728.838    316.12604    316.12604 
Loop time of 17.7471 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.868 ns/day, 4.930 hours/ns, 56.347 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.32      | 17.32      | 17.32      |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10965    | 0.10965    | 0.10965    |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27742    | 0.27742    | 0.27742    |   0.0 |  1.56
Other   |            | 0.04018    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418460 ave 418460 max 418460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418460
Ave neighs/atom = 104.615
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 = 312.455354406918, Press = 1.08504230450118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13235.694   -13235.694   -13394.525   -13394.525    307.26862    307.26862    67728.838    67728.838    316.12604    316.12604 
   16000   -13229.537   -13229.537    -13392.15    -13392.15    314.58697    314.58697    67793.215    67793.215   -177.52966   -177.52966 
Loop time of 16.5513 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.220 ns/day, 4.598 hours/ns, 60.418 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.139     | 16.139     | 16.139     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060694   | 0.060694   | 0.060694   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31152    | 0.31152    | 0.31152    |   0.0 |  1.88
Other   |            | 0.0402     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417156 ave 417156 max 417156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417156
Ave neighs/atom = 104.289
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 = 312.425116261218, Press = 1.05221049376963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13229.537   -13229.537    -13392.15    -13392.15    314.58697    314.58697    67793.215    67793.215   -177.52966   -177.52966 
   17000   -13238.083   -13238.083   -13395.673   -13395.673    304.86742    304.86742     67803.71     67803.71   -607.79301   -607.79301 
Loop time of 16.5087 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.234 ns/day, 4.586 hours/ns, 60.574 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.147     | 16.147     | 16.147     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079633   | 0.079633   | 0.079633   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24199    | 0.24199    | 0.24199    |   0.0 |  1.47
Other   |            | 0.04013    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415782 ave 415782 max 415782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415782
Ave neighs/atom = 103.945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.345798350806, Press = 2.75202311969492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13238.083   -13238.083   -13395.673   -13395.673    304.86742    304.86742     67803.71     67803.71   -607.79301   -607.79301 
   18000   -13230.068   -13230.068   -13391.645   -13391.645    312.58175    312.58175    67670.167    67670.167    1281.4715    1281.4715 
Loop time of 14.8797 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.807 ns/day, 4.133 hours/ns, 67.206 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.551     | 14.551     | 14.551     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059192   | 0.059192   | 0.059192   |   0.0 |  0.40
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.24942    | 0.24942    | 0.24942    |   0.0 |  1.68
Other   |            | 0.01996    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415476 ave 415476 max 415476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415476
Ave neighs/atom = 103.869
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 = 312.340735202423, Press = 6.47632690153233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13230.068   -13230.068   -13391.645   -13391.645    312.58175    312.58175    67670.167    67670.167    1281.4715    1281.4715 
   19000   -13232.901   -13232.901   -13393.219   -13393.219    310.14756    310.14756    67672.258    67672.258    1091.8084    1091.8084 
Loop time of 14.7807 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.845 ns/day, 4.106 hours/ns, 67.656 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.398     | 14.398     | 14.398     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040068   | 0.040068   | 0.040068   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3021     | 0.3021     | 0.3021     |   0.0 |  2.04
Other   |            | 0.04028    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418258 ave 418258 max 418258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418258
Ave neighs/atom = 104.564
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 = 312.448065564816, Press = -0.10370214908264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13232.901   -13232.901   -13393.219   -13393.219    310.14756    310.14756    67672.258    67672.258    1091.8084    1091.8084 
   20000   -13231.089   -13231.089   -13394.946   -13394.946    316.99275    316.99275    67800.948    67800.948   -572.94879   -572.94879 
Loop time of 14.1459 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.108 ns/day, 3.929 hours/ns, 70.692 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.713     | 13.713     | 13.713     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060337   | 0.060337   | 0.060337   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31198    | 0.31198    | 0.31198    |   0.0 |  2.21
Other   |            | 0.06054    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418242 ave 418242 max 418242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418242
Ave neighs/atom = 104.561
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 = 312.561764774761, Press = 0.75150362007225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13231.089   -13231.089   -13394.946   -13394.946    316.99275    316.99275    67800.948    67800.948   -572.94879   -572.94879 
   21000   -13231.599   -13231.599   -13392.997   -13392.997     312.2353     312.2353    67790.772    67790.772   -230.92628   -230.92628 
Loop time of 16.7303 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.164 ns/day, 4.647 hours/ns, 59.772 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.311     | 16.311     | 16.311     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.65
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28951    | 0.28951    | 0.28951    |   0.0 |  1.73
Other   |            | 0.01997    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415448 ave 415448 max 415448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415448
Ave neighs/atom = 103.862
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 = 312.62487186953, Press = 2.1490611521031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13231.599   -13231.599   -13392.997   -13392.997     312.2353     312.2353    67790.772    67790.772   -230.92628   -230.92628 
   22000   -13231.742   -13231.742   -13394.111   -13394.111     314.1144     314.1144    67731.293    67731.293    411.45343    411.45343 
Loop time of 15.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.664 ns/day, 4.238 hours/ns, 65.552 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.907     | 14.907     | 14.907     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059276   | 0.059276   | 0.059276   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26922    | 0.26922    | 0.26922    |   0.0 |  1.76
Other   |            | 0.01988    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415368 ave 415368 max 415368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415368
Ave neighs/atom = 103.842
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 = 312.614007248714, Press = 2.86901013021249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13231.742   -13231.742   -13394.111   -13394.111     314.1144     314.1144    67731.293    67731.293    411.45343    411.45343 
   23000   -13236.429   -13236.429   -13395.657   -13395.657    308.03622    308.03622    67651.953    67651.953    1145.3439    1145.3439 
Loop time of 13.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.387 ns/day, 3.758 hours/ns, 73.921 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.217     | 13.217     | 13.217     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060217   | 0.060217   | 0.060217   |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23032    | 0.23032    | 0.23032    |   0.0 |  1.70
Other   |            | 0.02047    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417082 ave 417082 max 417082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417082
Ave neighs/atom = 104.27
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 = 312.648278046294, Press = -0.1449209758371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13236.429   -13236.429   -13395.657   -13395.657    308.03622    308.03622    67651.953    67651.953    1145.3439    1145.3439 
   24000   -13230.512   -13230.512   -13391.567   -13391.567    311.57128    311.57128    67837.818    67837.818    -652.2149    -652.2149 
Loop time of 12.9739 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.660 ns/day, 3.604 hours/ns, 77.078 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.604     | 12.604     | 12.604     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039872   | 0.039872   | 0.039872   |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30996    | 0.30996    | 0.30996    |   0.0 |  2.39
Other   |            | 0.0202     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418418 ave 418418 max 418418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418418
Ave neighs/atom = 104.605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.61187010795, Press = -0.813286336528845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13230.512   -13230.512   -13391.567   -13391.567    311.57128    311.57128    67837.818    67837.818    -652.2149    -652.2149 
   25000   -13232.449   -13232.449   -13392.787   -13392.787    310.18585    310.18585    67822.939    67822.939   -615.46253   -615.46253 
Loop time of 11.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.310 ns/day, 3.283 hours/ns, 84.602 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.529     | 11.529     | 11.529     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059734   | 0.059734   | 0.059734   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21093    | 0.21093    | 0.21093    |   0.0 |  1.78
Other   |            | 0.02023    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414684 ave 414684 max 414684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414684
Ave neighs/atom = 103.671
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 = 312.597051439516, Press = 1.88556959673665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13232.449   -13232.449   -13392.787   -13392.787    310.18585    310.18585    67822.939    67822.939   -615.46253   -615.46253 
   26000   -13233.222   -13233.222   -13392.522   -13392.522     308.1777     308.1777    67726.414    67726.414    417.09067    417.09067 
Loop time of 10.6317 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.127 ns/day, 2.953 hours/ns, 94.059 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.339     | 10.339     | 10.339     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03982    | 0.03982    | 0.03982    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23239    | 0.23239    | 0.23239    |   0.0 |  2.19
Other   |            | 0.02024    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415242 ave 415242 max 415242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415242
Ave neighs/atom = 103.811
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 = 312.619966777363, Press = 1.29792608291086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13233.222   -13233.222   -13392.522   -13392.522     308.1777     308.1777    67726.414    67726.414    417.09067    417.09067 
   27000   -13234.407   -13234.407   -13398.089   -13398.089    316.65232    316.65232    67766.413    67766.413   -346.19795   -346.19795 
Loop time of 10.2428 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.435 ns/day, 2.845 hours/ns, 97.629 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9892     | 9.9892     | 9.9892     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039206   | 0.039206   | 0.039206   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19375    | 0.19375    | 0.19375    |   0.0 |  1.89
Other   |            | 0.02068    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417182 ave 417182 max 417182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417182
Ave neighs/atom = 104.296
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 = 312.540459741867, Press = 0.748170818298517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13234.407   -13234.407   -13398.089   -13398.089    316.65232    316.65232    67766.413    67766.413   -346.19795   -346.19795 
   28000   -13233.583   -13233.583   -13390.725   -13390.725    304.00223    304.00223    67753.306    67753.306    281.83145    281.83145 
Loop time of 10.7589 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.031 ns/day, 2.989 hours/ns, 92.946 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.529     | 10.529     | 10.529     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039336   | 0.039336   | 0.039336   |   0.0 |  0.37
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.17067    | 0.17067    | 0.17067    |   0.0 |  1.59
Other   |            | 0.02015    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416350 ave 416350 max 416350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416350
Ave neighs/atom = 104.088
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 = 312.57981049475, Press = 0.952063863518944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13233.583   -13233.583   -13390.725   -13390.725    304.00223    304.00223    67753.306    67753.306    281.83145    281.83145 
   29000   -13226.546   -13226.546   -13391.847   -13391.847    319.78573    319.78573    67764.815    67764.815    188.68306    188.68306 
Loop time of 10.0809 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.571 ns/day, 2.800 hours/ns, 99.197 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8054     | 9.8054     | 9.8054     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039404   | 0.039404   | 0.039404   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21586    | 0.21586    | 0.21586    |   0.0 |  2.14
Other   |            | 0.02024    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416770 ave 416770 max 416770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416770
Ave neighs/atom = 104.192
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 = 312.594361299295, Press = 0.795559149296222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13226.546   -13226.546   -13391.847   -13391.847    319.78573    319.78573    67764.815    67764.815    188.68306    188.68306 
   30000   -13233.357   -13233.357   -13393.396   -13393.396    309.60705    309.60705    67792.661    67792.661   -285.15903   -285.15903 
Loop time of 12.0631 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.162 ns/day, 3.351 hours/ns, 82.897 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.745     | 11.745     | 11.745     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069081   | 0.069081   | 0.069081   |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22865    | 0.22865    | 0.22865    |   0.0 |  1.90
Other   |            | 0.02011    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416848 ave 416848 max 416848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416848
Ave neighs/atom = 104.212
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 = 312.630301631874, Press = -0.184446033711271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13233.357   -13233.357   -13393.396   -13393.396    309.60705    309.60705    67792.661    67792.661   -285.15903   -285.15903 
   31000   -13235.297   -13235.297   -13393.429   -13393.429    305.91668    305.91668     67872.15     67872.15   -1226.0271   -1226.0271 
Loop time of 9.38236 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.209 ns/day, 2.606 hours/ns, 106.583 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1512     | 9.1512     | 9.1512     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039567   | 0.039567   | 0.039567   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17166    | 0.17166    | 0.17166    |   0.0 |  1.83
Other   |            | 0.01993    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415382 ave 415382 max 415382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415382
Ave neighs/atom = 103.846
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 = 312.656044056098, Press = 0.570771328981366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13235.297   -13235.297   -13393.429   -13393.429    305.91668    305.91668     67872.15     67872.15   -1226.0271   -1226.0271 
   32000   -13227.341   -13227.341   -13389.643   -13389.643    313.98403    313.98403    67781.853    67781.853    199.00188    199.00188 
Loop time of 9.38917 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.202 ns/day, 2.608 hours/ns, 106.506 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1559     | 9.1559     | 9.1559     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04043    | 0.04043    | 0.04043    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1724     | 0.1724     | 0.1724     |   0.0 |  1.84
Other   |            | 0.02043    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414030 ave 414030 max 414030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414030
Ave neighs/atom = 103.507
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 = 312.701528120944, Press = 1.53706697802108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13227.341   -13227.341   -13389.643   -13389.643    313.98403    313.98403    67781.853    67781.853    199.00188    199.00188 
   33000   -13232.218   -13232.218   -13395.111   -13395.111    315.12762    315.12762    67720.569    67720.569    414.44935    414.44935 
Loop time of 9.44815 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.145 ns/day, 2.624 hours/ns, 105.841 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2162     | 9.2162     | 9.2162     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039855   | 0.039855   | 0.039855   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1717     | 0.1717     | 0.1717     |   0.0 |  1.82
Other   |            | 0.02036    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416302 ave 416302 max 416302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416302
Ave neighs/atom = 104.076
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 = 312.765136425713, Press = 0.548537276688124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13232.218   -13232.218   -13395.111   -13395.111    315.12762    315.12762    67720.569    67720.569    414.44935    414.44935 
   34000   -13224.403   -13224.403   -13389.773   -13389.773    319.91928    319.91928    67822.191    67822.191   -272.10203   -272.10203 
Loop time of 9.44105 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.152 ns/day, 2.623 hours/ns, 105.920 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2096     | 9.2096     | 9.2096     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039664   | 0.039664   | 0.039664   |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17162    | 0.17162    | 0.17162    |   0.0 |  1.82
Other   |            | 0.02016    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416908 ave 416908 max 416908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416908
Ave neighs/atom = 104.227
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 = 312.828598728519, Press = 0.286843583742727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13224.403   -13224.403   -13389.773   -13389.773    319.91928    319.91928    67822.191    67822.191   -272.10203   -272.10203 
   35000   -13231.242   -13231.242   -13392.258   -13392.258    311.49671    311.49671    67763.246    67763.246     222.0206     222.0206 
Loop time of 12.3599 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.990 ns/day, 3.433 hours/ns, 80.907 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.112     | 12.112     | 12.112     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039285   | 0.039285   | 0.039285   |   0.0 |  0.32
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.189      | 0.189      | 0.189      |   0.0 |  1.53
Other   |            | 0.01998    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415476 ave 415476 max 415476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415476
Ave neighs/atom = 103.869
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 = 312.854383514502, Press = 0.810181760228816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13231.242   -13231.242   -13392.258   -13392.258    311.49671    311.49671    67763.246    67763.246     222.0206     222.0206 
   36000   -13227.449   -13227.449   -13391.079   -13391.079    316.55391    316.55391    67781.563    67781.563    70.472022    70.472022 
Loop time of 12.9399 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.677 ns/day, 3.594 hours/ns, 77.281 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.65      | 12.65      | 12.65      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059718   | 0.059718   | 0.059718   |   0.0 |  0.46
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.20955    | 0.20955    | 0.20955    |   0.0 |  1.62
Other   |            | 0.02012    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416212 ave 416212 max 416212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416212
Ave neighs/atom = 104.053
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 = 312.902242406956, Press = 0.344836763067921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13227.449   -13227.449   -13391.079   -13391.079    316.55391    316.55391    67781.563    67781.563    70.472022    70.472022 
   37000   -13235.564   -13235.564   -13393.647   -13393.647    305.82189    305.82189    67809.036    67809.036   -503.46718   -503.46718 
Loop time of 12.5274 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.897 ns/day, 3.480 hours/ns, 79.825 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.235     | 12.235     | 12.235     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03974    | 0.03974    | 0.03974    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23194    | 0.23194    | 0.23194    |   0.0 |  1.85
Other   |            | 0.02019    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416246 ave 416246 max 416246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416246
Ave neighs/atom = 104.061
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 = 312.899869352934, Press = -0.309748524219455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13235.564   -13235.564   -13393.647   -13393.647    305.82189    305.82189    67809.036    67809.036   -503.46718   -503.46718 
   38000   -13231.188   -13231.188   -13394.021   -13394.021    315.01245    315.01245    67873.485    67873.485   -1264.1876   -1264.1876 
Loop time of 11.7352 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.362 ns/day, 3.260 hours/ns, 85.214 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.462     | 11.462     | 11.462     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041526   | 0.041526   | 0.041526   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19163    | 0.19163    | 0.19163    |   0.0 |  1.63
Other   |            | 0.04027    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415138 ave 415138 max 415138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415138
Ave neighs/atom = 103.784
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 = 312.910268275314, Press = 1.39137431258398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13231.188   -13231.188   -13394.021   -13394.021    315.01245    315.01245    67873.485    67873.485   -1264.1876   -1264.1876 
   39000   -13226.057   -13226.057   -13388.802   -13388.802    314.84263    314.84263    67747.453    67747.453    631.53864    631.53864 
Loop time of 11.3346 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.623 ns/day, 3.149 hours/ns, 88.225 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.084     | 11.084     | 11.084     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03977    | 0.03977    | 0.03977    |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19107    | 0.19107    | 0.19107    |   0.0 |  1.69
Other   |            | 0.02003    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414160 ave 414160 max 414160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414160
Ave neighs/atom = 103.54
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 = 312.930076057427, Press = 1.62936467449739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13226.057   -13226.057   -13388.802   -13388.802    314.84263    314.84263    67747.453    67747.453    631.53864    631.53864 
   40000   -13233.864   -13233.864   -13395.317   -13395.317    312.34005    312.34005    67684.393    67684.393    839.55507    839.55507 
Loop time of 12.2574 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.049 ns/day, 3.405 hours/ns, 81.584 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.947     | 11.947     | 11.947     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059532   | 0.059532   | 0.059532   |   0.0 |  0.49
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.23081    | 0.23081    | 0.23081    |   0.0 |  1.88
Other   |            | 0.0203     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416906 ave 416906 max 416906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416906
Ave neighs/atom = 104.227
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
67769.8935500818

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0