# 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 4.031999975442886*${_u_distance}
variable latticeconst_converted equal 4.031999975442886*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03199997544289
Lattice spacing in x,y,z = 4.032 4.032 4.032
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.32 40.32 40.32)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000338078 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_Zhakhovsky_2009_Al__MO_519613893196_000
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 65548.3195703234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*${_u_distance})
variable      V0_metal equal 65548.3195703234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65548.3195703234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65548.3195703234 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 = 8.875
  ghost atom cutoff = 8.875
  binsize = 4.4375, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.875
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13280.906   -13280.906   -13442.777   -13442.777       313.15       313.15     65548.32     65548.32    2637.7183    2637.7183 
    1000   -13100.705   -13100.705   -13267.069   -13267.069    321.84139    321.84139    66920.644    66920.644   -357.22958   -357.22958 
Loop time of 30.6478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.819 ns/day, 8.513 hours/ns, 32.629 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    | 30.087     | 30.087     | 30.087     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092868   | 0.092868   | 0.092868   |   0.0 |  0.30
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3864     | 0.3864     | 0.3864     |   0.0 |  1.26
Other   |            | 0.0816     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13100.705   -13100.705   -13267.069   -13267.069    321.84139    321.84139    66920.644    66920.644   -357.22958   -357.22958 
    2000   -13117.511   -13117.511   -13276.926   -13276.926    308.40068    308.40068    66835.644    66835.644   -278.56148   -278.56148 
Loop time of 31.8864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.710 ns/day, 8.857 hours/ns, 31.361 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    | 31.423     | 31.423     | 31.423     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093744   | 0.093744   | 0.093744   |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30734    | 0.30734    | 0.30734    |   0.0 |  0.96
Other   |            | 0.06179    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705942 ave 705942 max 705942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705942
Ave neighs/atom = 176.486
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13117.511   -13117.511   -13276.926   -13276.926    308.40068    308.40068    66835.644    66835.644   -278.56148   -278.56148 
    3000   -13107.779   -13107.779   -13271.845   -13271.845    317.39724    317.39724    66861.977    66861.977   -107.44749   -107.44749 
Loop time of 31.8379 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.844 hours/ns, 31.409 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    | 31.448     | 31.448     | 31.448     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073585   | 0.073585   | 0.073585   |   0.0 |  0.23
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.29454    | 0.29454    | 0.29454    |   0.0 |  0.93
Other   |            | 0.02155    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706934 ave 706934 max 706934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706934
Ave neighs/atom = 176.733
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13107.779   -13107.779   -13271.845   -13271.845    317.39724    317.39724    66861.977    66861.977   -107.44749   -107.44749 
    4000   -13116.768   -13116.768    -13276.75    -13276.75    309.49463    309.49463    66798.535    66798.535    219.30893    219.30893 
Loop time of 31.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.725 ns/day, 8.808 hours/ns, 31.538 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    | 31.327     | 31.327     | 31.327     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11334    | 0.11334    | 0.11334    |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.24611    | 0.24611    | 0.24611    |   0.0 |  0.78
Other   |            | 0.02112    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706548 ave 706548 max 706548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706548
Ave neighs/atom = 176.637
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13116.768   -13116.768    -13276.75    -13276.75    309.49463    309.49463    66798.535    66798.535    219.30893    219.30893 
    5000   -13109.526   -13109.526   -13271.624   -13271.624     313.5909     313.5909    66832.545    66832.545    226.89015    226.89015 
Loop time of 31.5902 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.735 ns/day, 8.775 hours/ns, 31.655 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    | 31.048     | 31.048     | 31.048     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11335    | 0.11335    | 0.11335    |   0.0 |  0.36
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40742    | 0.40742    | 0.40742    |   0.0 |  1.29
Other   |            | 0.02146    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707262 ave 707262 max 707262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707262
Ave neighs/atom = 176.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.296837991962, Press = -147.364376162297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13109.526   -13109.526   -13271.624   -13271.624     313.5909     313.5909    66832.545    66832.545    226.89015    226.89015 
    6000   -13113.179   -13113.179   -13275.224   -13275.224    313.48757    313.48757    66844.863    66844.863   -211.45852   -211.45852 
Loop time of 31.7854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.461 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    | 31.139     | 31.139     | 31.139     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49191    | 0.49191    | 0.49191    |   0.0 |  1.55
Other   |            | 0.0414     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707086 ave 707086 max 707086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707086
Ave neighs/atom = 176.772
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 = 312.981434721566, Press = -15.8494868133078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13113.179   -13113.179   -13275.224   -13275.224    313.48757    313.48757    66844.863    66844.863   -211.45852   -211.45852 
    7000   -13110.242   -13110.242   -13272.622   -13272.622    314.13505    314.13505    66939.514    66939.514   -1059.6693   -1059.6693 
Loop time of 30.6328 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.821 ns/day, 8.509 hours/ns, 32.645 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.086     | 30.086     | 30.086     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17361    | 0.17361    | 0.17361    |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35194    | 0.35194    | 0.35194    |   0.0 |  1.15
Other   |            | 0.02146    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706826 ave 706826 max 706826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706826
Ave neighs/atom = 176.707
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.263063583427, Press = 1.16658626775262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13110.242   -13110.242   -13272.622   -13272.622    314.13505    314.13505    66939.514    66939.514   -1059.6693   -1059.6693 
    8000   -13112.092   -13112.092   -13276.822   -13276.822    318.68257    318.68257    66763.644    66763.644    686.03479    686.03479 
Loop time of 31.4341 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.749 ns/day, 8.732 hours/ns, 31.813 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.039     | 31.039     | 31.039     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092819   | 0.092819   | 0.092819   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28065    | 0.28065    | 0.28065    |   0.0 |  0.89
Other   |            | 0.02115    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705956 ave 705956 max 705956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705956
Ave neighs/atom = 176.489
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 = 313.095963417815, Press = 9.50952061240866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13112.092   -13112.092   -13276.822   -13276.822    318.68257    318.68257    66763.644    66763.644    686.03479    686.03479 
    9000   -13117.657   -13117.657   -13278.478   -13278.478    311.12018    311.12018    66725.973    66725.973    925.77084    925.77084 
Loop time of 29.6565 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.238 hours/ns, 33.719 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.23      | 29.23      | 29.23      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073202   | 0.073202   | 0.073202   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29191    | 0.29191    | 0.29191    |   0.0 |  0.98
Other   |            | 0.06144    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707354 ave 707354 max 707354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707354
Ave neighs/atom = 176.839
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 = 312.961911369002, Press = -11.0720060976658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13117.657   -13117.657   -13278.478   -13278.478    311.12018    311.12018    66725.973    66725.973    925.77084    925.77084 
   10000    -13112.34    -13112.34   -13273.071   -13273.071    310.94422    310.94422    66877.342    66877.342   -399.04109   -399.04109 
Loop time of 29.5456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.924 ns/day, 8.207 hours/ns, 33.846 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.162     | 29.162     | 29.162     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11296    | 0.11296    | 0.11296    |   0.0 |  0.38
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.24959    | 0.24959    | 0.24959    |   0.0 |  0.84
Other   |            | 0.02131    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707730 ave 707730 max 707730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707730
Ave neighs/atom = 176.933
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 = 312.493804351015, Press = -2.98734922148878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13112.34    -13112.34   -13273.071   -13273.071    310.94422    310.94422    66877.342    66877.342   -399.04109   -399.04109 
   11000   -13116.179   -13116.179   -13274.525   -13274.525    306.33188    306.33188    66836.141    66836.141   -113.50936   -113.50936 
Loop time of 31.7552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.311     | 31.311     | 31.311     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093321   | 0.093321   | 0.093321   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33003    | 0.33003    | 0.33003    |   0.0 |  1.04
Other   |            | 0.02123    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706530 ave 706530 max 706530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706530
Ave neighs/atom = 176.632
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 = 312.408482790968, Press = -1.2032517967392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13116.179   -13116.179   -13274.525   -13274.525    306.33188    306.33188    66836.141    66836.141   -113.50936   -113.50936 
   12000   -13108.813   -13108.813    -13273.71    -13273.71     319.0035     319.0035    66834.351    66834.351     106.3976     106.3976 
Loop time of 34.5851 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.498 ns/day, 9.607 hours/ns, 28.914 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.047     | 34.047     | 34.047     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073601   | 0.073601   | 0.073601   |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.3687     | 0.3687     | 0.3687     |   0.0 |  1.07
Other   |            | 0.09537    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706882 ave 706882 max 706882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706882
Ave neighs/atom = 176.72
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 = 312.32107719809, Press = -0.936276918077963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13108.813   -13108.813    -13273.71    -13273.71     319.0035     319.0035    66834.351    66834.351     106.3976     106.3976 
   13000   -13117.604   -13117.604   -13276.461   -13276.461    307.32095    307.32095    66823.003    66823.003   -105.97232   -105.97232 
Loop time of 31.2408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.766 ns/day, 8.678 hours/ns, 32.009 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.739     | 30.739     | 30.739     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073436   | 0.073436   | 0.073436   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38653    | 0.38653    | 0.38653    |   0.0 |  1.24
Other   |            | 0.04141    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706996 ave 706996 max 706996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706996
Ave neighs/atom = 176.749
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 = 312.224464593632, Press = -2.05148834425496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13117.604   -13117.604   -13276.461   -13276.461    307.32095    307.32095    66823.003    66823.003   -105.97232   -105.97232 
   14000   -13111.985   -13111.985   -13271.876   -13271.876    309.31989    309.31989    66929.018    66929.018   -935.54362   -935.54362 
Loop time of 33.5992 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.571 ns/day, 9.333 hours/ns, 29.763 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.093     | 33.093     | 33.093     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11435    | 0.11435    | 0.11435    |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36988    | 0.36988    | 0.36988    |   0.0 |  1.10
Other   |            | 0.02149    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707106 ave 707106 max 707106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707106
Ave neighs/atom = 176.776
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 = 312.188374222891, Press = 0.27686556294956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13111.985   -13111.985   -13271.876   -13271.876    309.31989    309.31989    66929.018    66929.018   -935.54362   -935.54362 
   15000   -13111.025   -13111.025   -13276.594   -13276.594    320.30482    320.30482    66786.576    66786.576    445.35553    445.35553 
Loop time of 41.6905 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.581 hours/ns, 23.986 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.823     | 40.823     | 40.823     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20078    | 0.20078    | 0.20078    |   0.0 |  0.48
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.62529    | 0.62529    | 0.62529    |   0.0 |  1.50
Other   |            | 0.04187    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706280 ave 706280 max 706280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706280
Ave neighs/atom = 176.57
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 = 312.250609972602, Press = 2.98905347291701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13111.025   -13111.025   -13276.594   -13276.594    320.30482    320.30482    66786.576    66786.576    445.35553    445.35553 
   16000   -13112.274   -13112.274   -13276.908   -13276.908    318.49613    318.49613        66771        66771    573.47629    573.47629 
Loop time of 42.7904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.019 ns/day, 11.886 hours/ns, 23.370 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.17      | 42.17      | 42.17      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17425    | 0.17425    | 0.17425    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40412    | 0.40412    | 0.40412    |   0.0 |  0.94
Other   |            | 0.04183    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707176 ave 707176 max 707176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707176
Ave neighs/atom = 176.794
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 = 312.369978812227, Press = -1.92880305126785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13112.274   -13112.274   -13276.908   -13276.908    318.49613    318.49613        66771        66771    573.47629    573.47629 
   17000   -13109.771   -13109.771   -13271.006   -13271.006    311.92052    311.92052    66889.156    66889.156    -388.2116    -388.2116 
Loop time of 40.4209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.138 ns/day, 11.228 hours/ns, 24.740 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.695     | 39.695     | 39.695     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074406   | 0.074406   | 0.074406   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.57126    | 0.57126    | 0.57126    |   0.0 |  1.41
Other   |            | 0.08037    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707260 ave 707260 max 707260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707260
Ave neighs/atom = 176.815
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 = 312.458969012588, Press = -1.76486656572414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13109.771   -13109.771   -13271.006   -13271.006    311.92052    311.92052    66889.156    66889.156    -388.2116    -388.2116 
   18000   -13110.821   -13110.821   -13273.905   -13273.905    315.49793    315.49793    66832.858    66832.858    27.584349    27.584349 
Loop time of 40.7745 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.119 ns/day, 11.326 hours/ns, 24.525 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.104     | 40.104     | 40.104     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21423    | 0.21423    | 0.21423    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43445    | 0.43445    | 0.43445    |   0.0 |  1.07
Other   |            | 0.02177    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706500 ave 706500 max 706500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706500
Ave neighs/atom = 176.625
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 = 312.716661534652, Press = 0.890509317635804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13110.821   -13110.821   -13273.905   -13273.905    315.49793    315.49793    66832.858    66832.858    27.584349    27.584349 
   19000    -13112.11    -13112.11   -13273.643   -13273.643    312.49604    312.49604    66792.124    66792.124    531.00675    531.00675 
Loop time of 44.8269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.452 hours/ns, 22.308 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.028     | 44.028     | 44.028     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14534    | 0.14534    | 0.14534    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57189    | 0.57189    | 0.57189    |   0.0 |  1.28
Other   |            | 0.082      |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706838 ave 706838 max 706838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706838
Ave neighs/atom = 176.709
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 = 312.687626623747, Press = -0.579946688027864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13112.11    -13112.11   -13273.643   -13273.643    312.49604    312.49604    66792.124    66792.124    531.00675    531.00675 
   20000   -13112.569   -13112.569   -13273.213   -13273.213    310.77701    310.77701    66855.404    66855.404   -189.74882   -189.74882 
Loop time of 42.9892 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.010 ns/day, 11.941 hours/ns, 23.262 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.275     | 42.275     | 42.275     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17471    | 0.17471    | 0.17471    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49796    | 0.49796    | 0.49796    |   0.0 |  1.16
Other   |            | 0.04195    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707370 ave 707370 max 707370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707370
Ave neighs/atom = 176.843
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 = 312.748061169545, Press = -1.77603354944234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13112.569   -13112.569   -13273.213   -13273.213    310.77701    310.77701    66855.404    66855.404   -189.74882   -189.74882 
   21000   -13112.568   -13112.568    -13276.15    -13276.15    316.46143    316.46143    66879.812    66879.812   -667.97388   -667.97388 
Loop time of 45.3124 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.542     | 44.542     | 44.542     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55428    | 0.55428    | 0.55428    |   0.0 |  1.22
Other   |            | 0.08185    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706820 ave 706820 max 706820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706820
Ave neighs/atom = 176.705
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 = 312.642195361667, Press = -0.101449904435772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13112.568   -13112.568    -13276.15    -13276.15    316.46143    316.46143    66879.812    66879.812   -667.97388   -667.97388 
   22000   -13114.123   -13114.123   -13276.303   -13276.303    313.74844    313.74844    66754.646    66754.646    724.76056    724.76056 
Loop time of 44.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.950 ns/day, 12.306 hours/ns, 22.572 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.558     | 43.558     | 43.558     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17429    | 0.17429    | 0.17429    |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4481     | 0.4481     | 0.4481     |   0.0 |  1.01
Other   |            | 0.1221     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706614 ave 706614 max 706614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706614
Ave neighs/atom = 176.654
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 = 312.67575082902, Press = 1.18768649847006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13114.123   -13114.123   -13276.303   -13276.303    313.74844    313.74844    66754.646    66754.646    724.76056    724.76056 
   23000   -13109.474   -13109.474   -13271.285   -13271.285    313.03461    313.03461    66735.316    66735.316    1342.9256    1342.9256 
Loop time of 41.8214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.066 ns/day, 11.617 hours/ns, 23.911 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.115     | 41.115     | 41.115     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13417    | 0.13417    | 0.13417    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46998    | 0.46998    | 0.46998    |   0.0 |  1.12
Other   |            | 0.1019     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707658 ave 707658 max 707658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707658
Ave neighs/atom = 176.915
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 = 312.697446190916, Press = -2.28444133861119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13109.474   -13109.474   -13271.285   -13271.285    313.03461    313.03461    66735.316    66735.316    1342.9256    1342.9256 
   24000   -13112.248   -13112.248   -13272.704   -13272.704    310.41321    310.41321    66894.632    66894.632    -576.5654    -576.5654 
Loop time of 41.6054 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.557 hours/ns, 24.035 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.816     | 40.816     | 40.816     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21449    | 0.21449    | 0.21449    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53242    | 0.53242    | 0.53242    |   0.0 |  1.28
Other   |            | 0.04194    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707778 ave 707778 max 707778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707778
Ave neighs/atom = 176.945
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 = 312.754161673214, Press = -1.22662465256329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13112.248   -13112.248   -13272.704   -13272.704    310.41321    310.41321    66894.632    66894.632    -576.5654    -576.5654 
   25000   -13112.036   -13112.036   -13276.118   -13276.118    317.42857    317.42857    66839.532    66839.532   -130.76866   -130.76866 
Loop time of 40.3987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.139 ns/day, 11.222 hours/ns, 24.753 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.818     | 39.818     | 39.818     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15418    | 0.15418    | 0.15418    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39493    | 0.39493    | 0.39493    |   0.0 |  0.98
Other   |            | 0.03154    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706346 ave 706346 max 706346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706346
Ave neighs/atom = 176.587
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 = 312.677880259375, Press = 0.191178133707255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13112.036   -13112.036   -13276.118   -13276.118    317.42857    317.42857    66839.532    66839.532   -130.76866   -130.76866 
   26000   -13111.808   -13111.808   -13275.999   -13275.999    317.63723    317.63723    66839.815    66839.815   -164.91697   -164.91697 
Loop time of 40.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.137 ns/day, 11.230 hours/ns, 24.736 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.685     | 39.685     | 39.685     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12467    | 0.12467    | 0.12467    |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.53505    | 0.53505    | 0.53505    |   0.0 |  1.32
Other   |            | 0.08191    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706854 ave 706854 max 706854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706854
Ave neighs/atom = 176.714
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 = 312.689988717949, Press = -0.524285366905552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13111.808   -13111.808   -13275.999   -13275.999    317.63723    317.63723    66839.815    66839.815   -164.91697   -164.91697 
   27000   -13114.112   -13114.112   -13274.656   -13274.656    310.58235    310.58235    66855.483    66855.483   -289.77944   -289.77944 
Loop time of 38.7573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.229 ns/day, 10.766 hours/ns, 25.802 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.075     | 38.075     | 38.075     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094821   | 0.094821   | 0.094821   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48544    | 0.48544    | 0.48544    |   0.0 |  1.25
Other   |            | 0.1022     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706940 ave 706940 max 706940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706940
Ave neighs/atom = 176.735
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 = 312.730610922591, Press = -0.255094742573887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13114.112   -13114.112   -13274.656   -13274.656    310.58235    310.58235    66855.483    66855.483   -289.77944   -289.77944 
   28000    -13107.59    -13107.59   -13272.162   -13272.162    318.37612    318.37612    66827.437    66827.437    297.05622    297.05622 
Loop time of 39.7101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.176 ns/day, 11.031 hours/ns, 25.183 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.938     | 38.938     | 38.938     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23455    | 0.23455    | 0.23455    |   0.0 |  0.59
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47521    | 0.47521    | 0.47521    |   0.0 |  1.20
Other   |            | 0.06189    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706932 ave 706932 max 706932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706932
Ave neighs/atom = 176.733
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 = 312.850035142026, Press = 0.378022754521805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13107.59    -13107.59   -13272.162   -13272.162    318.37612    318.37612    66827.437    66827.437    297.05622    297.05622 
   29000   -13112.516   -13112.516   -13275.528   -13275.528    315.35848    315.35848    66774.268    66774.268    600.33625    600.33625 
Loop time of 37.0057 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.335 ns/day, 10.279 hours/ns, 27.023 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.393     | 36.393     | 36.393     |   0.0 | 98.35
Neigh   | 0.039557   | 0.039557   | 0.039557   |   0.0 |  0.11
Comm    | 0.17569    | 0.17569    | 0.17569    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37517    | 0.37517    | 0.37517    |   0.0 |  1.01
Other   |            | 0.02177    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706558 ave 706558 max 706558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706558
Ave neighs/atom = 176.639
Neighbor list builds = 1
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 = 312.858834862793, Press = -1.41096364592565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13112.516   -13112.516   -13275.528   -13275.528    315.35848    315.35848    66774.268    66774.268    600.33625    600.33625 
   30000   -13111.269   -13111.269   -13274.594   -13274.594    315.96248    315.96248    66957.977    66957.977   -1432.4883   -1432.4883 
Loop time of 35.3549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.821 hours/ns, 28.285 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.817     | 34.817     | 34.817     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1269     | 0.1269     | 0.1269     |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36922    | 0.36922    | 0.36922    |   0.0 |  1.04
Other   |            | 0.04208    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707272 ave 707272 max 707272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707272
Ave neighs/atom = 176.818
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 = 312.9051566974, Press = -2.17516426654529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13111.269   -13111.269   -13274.594   -13274.594    315.96248    315.96248    66957.977    66957.977   -1432.4883   -1432.4883 
   31000    -13107.13    -13107.13   -13271.346   -13271.346    317.68721    317.68721    66925.194    66925.194     -789.665     -789.665 
Loop time of 34.2521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.522 ns/day, 9.514 hours/ns, 29.195 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    | 33.816     | 33.816     | 33.816     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11522    | 0.11522    | 0.11522    |   0.0 |  0.34
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.2988     | 0.2988     | 0.2988     |   0.0 |  0.87
Other   |            | 0.02174    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705768 ave 705768 max 705768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705768
Ave neighs/atom = 176.442
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 = 312.926246622124, Press = 1.24278015646231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -13107.13    -13107.13   -13271.346   -13271.346    317.68721    317.68721    66925.194    66925.194     -789.665     -789.665 
   32000   -13112.533   -13112.533   -13272.802   -13272.802    310.05254    310.05254    66763.282    66763.282    889.28411    889.28411 
Loop time of 33.6731 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.354 hours/ns, 29.697 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.212     | 33.212     | 33.212     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12564    | 0.12564    | 0.12564    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27361    | 0.27361    | 0.27361    |   0.0 |  0.81
Other   |            | 0.06201    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706310 ave 706310 max 706310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706310
Ave neighs/atom = 176.577
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 = 312.996117039185, Press = 0.350156039951297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13112.533   -13112.533   -13272.802   -13272.802    310.05254    310.05254    66763.282    66763.282    889.28411    889.28411 
   33000   -13110.137   -13110.137   -13276.741   -13276.741    322.30778    322.30778    66832.663    66832.663   -50.794567   -50.794567 
Loop time of 32.8182 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.116 hours/ns, 30.471 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    | 32.354     | 32.354     | 32.354     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075281   | 0.075281   | 0.075281   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36677    | 0.36677    | 0.36677    |   0.0 |  1.12
Other   |            | 0.022      |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  707404 ave 707404 max 707404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 707404
Ave neighs/atom = 176.851
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 = 313.026481957493, Press = -1.54417699930342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13110.137   -13110.137   -13276.741   -13276.741    322.30778    322.30778    66832.663    66832.663   -50.794567   -50.794567 
   34000   -13115.091   -13115.091   -13277.499   -13277.499    314.18955    314.18955    66901.952    66901.952   -1052.6018   -1052.6018 
Loop time of 29.1843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.960 ns/day, 8.107 hours/ns, 34.265 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.751     | 28.751     | 28.751     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11476    | 0.11476    | 0.11476    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2963     | 0.2963     | 0.2963     |   0.0 |  1.02
Other   |            | 0.02218    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706992 ave 706992 max 706992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706992
Ave neighs/atom = 176.748
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 = 313.050133066793, Press = -0.396711798622039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13115.091   -13115.091   -13277.499   -13277.499    314.18955    314.18955    66901.952    66901.952   -1052.6018   -1052.6018 
   35000   -13107.128   -13107.128   -13270.424   -13270.424    315.90723    315.90723    66843.386    66843.386     148.6614     148.6614 
Loop time of 35.4176 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.439 ns/day, 9.838 hours/ns, 28.235 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.787     | 34.787     | 34.787     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11387    | 0.11387    | 0.11387    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49496    | 0.49496    | 0.49496    |   0.0 |  1.40
Other   |            | 0.02164    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  706260 ave 706260 max 706260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 706260
Ave neighs/atom = 176.565
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
66836.9627395329

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0