# 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 4.065000019967556*${_u_distance}
variable latticeconst_converted equal 4.065000019967556*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06500001996756
Lattice spacing in x,y,z = 4.065 4.065 4.065
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.65 40.65 40.65)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000529051 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67170.9756148454    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67170.9756148454/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67170.9756148454/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67170.9756148454/(1*1*${_u_distance})
variable      V0_metal equal 67170.9756148454/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67170.9756148454*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67170.9756148454 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -15098.806   -15098.806       -15240       -15240       273.15       273.15    67170.976    67170.976    2245.1718    2245.1718 
    1000   -14941.357   -14941.357   -15088.727   -15088.727    285.09754    285.09754    68206.161    68206.161   -2223.4527   -2223.4527 
Loop time of 30.7964 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.806 ns/day, 8.555 hours/ns, 32.471 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.42      | 30.42      | 30.42      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073562   | 0.073562   | 0.073562   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26124    | 0.26124    | 0.26124    |   0.0 |  0.85
Other   |            | 0.04146    |            |       |  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:  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   -14941.357   -14941.357   -15088.727   -15088.727    285.09754    285.09754    68206.161    68206.161   -2223.4527   -2223.4527 
    2000   -14960.015   -14960.015   -15100.192   -15100.192    271.18204    271.18204    68057.993    68057.993   -147.97607   -147.97607 
Loop time of 31.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.655 hours/ns, 32.093 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.694     | 30.694     | 30.694     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.36
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33005    | 0.33005    | 0.33005    |   0.0 |  1.06
Other   |            | 0.02124    |            |       |  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:  699806 ave 699806 max 699806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699806
Ave neighs/atom = 174.952
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   -14960.015   -14960.015   -15100.192   -15100.192    271.18204    271.18204    68057.993    68057.993   -147.97607   -147.97607 
    3000    -14951.37    -14951.37   -15093.039   -15093.039    274.06861    274.06861    68061.298    68061.298    863.26401    863.26401 
Loop time of 31.1612 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.656 hours/ns, 32.091 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    | 30.586     | 30.586     | 30.586     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17365    | 0.17365    | 0.17365    |   0.0 |  0.56
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36053    | 0.36053    | 0.36053    |   0.0 |  1.16
Other   |            | 0.04136    |            |       |  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:  701528 ave 701528 max 701528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701528
Ave neighs/atom = 175.382
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    -14951.37    -14951.37   -15093.039   -15093.039    274.06861    274.06861    68061.298    68061.298    863.26401    863.26401 
    4000   -14952.081   -14952.081   -15093.868   -15093.868    274.29558    274.29558    68023.966    68023.966     1707.487     1707.487 
Loop time of 31.0246 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.618 hours/ns, 32.232 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.528     | 30.528     | 30.528     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11392    | 0.11392    | 0.11392    |   0.0 |  0.37
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36089    | 0.36089    | 0.36089    |   0.0 |  1.16
Other   |            | 0.02137    |            |       |  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:  701066 ave 701066 max 701066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701066
Ave neighs/atom = 175.267
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   -14952.081   -14952.081   -15093.868   -15093.868    274.29558    274.29558    68023.966    68023.966     1707.487     1707.487 
    5000   -14957.741   -14957.741   -15097.051   -15097.051    269.50522    269.50522    68087.245    68087.245   -415.38165   -415.38165 
Loop time of 31.2024 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.769 ns/day, 8.667 hours/ns, 32.049 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    | 30.755     | 30.755     | 30.755     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.134      | 0.134      | 0.134      |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25166    | 0.25166    | 0.25166    |   0.0 |  0.81
Other   |            | 0.06131    |            |       |  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:  701380 ave 701380 max 701380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701380
Ave neighs/atom = 175.345
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 = 268.493887421986, Press = 41.2095796334072
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   -14957.741   -14957.741   -15097.051   -15097.051    269.50522    269.50522    68087.245    68087.245   -415.38165   -415.38165 
    6000   -14951.671   -14951.671   -15094.957   -15094.957    277.19622    277.19622    68127.747    68127.747   -1133.2565   -1133.2565 
Loop time of 31.0908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.779 ns/day, 8.636 hours/ns, 32.164 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    | 30.63      | 30.63      | 30.63      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073865   | 0.073865   | 0.073865   |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34552    | 0.34552    | 0.34552    |   0.0 |  1.11
Other   |            | 0.04149    |            |       |  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:  701264 ave 701264 max 701264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701264
Ave neighs/atom = 175.316
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 = 273.087814351922, Press = 15.6790266728382
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   -14951.671   -14951.671   -15094.957   -15094.957    277.19622    277.19622    68127.747    68127.747   -1133.2565   -1133.2565 
    7000    -14954.26    -14954.26   -15096.714   -15096.714    275.58652    275.58652    68077.952    68077.952   -87.839305   -87.839305 
Loop time of 31.0507 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.625 hours/ns, 32.205 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    | 30.671     | 30.671     | 30.671     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073864   | 0.073864   | 0.073864   |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24419    | 0.24419    | 0.24419    |   0.0 |  0.79
Other   |            | 0.0612     |            |       |  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:  700944 ave 700944 max 700944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700944
Ave neighs/atom = 175.236
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 = 273.195631410245, Press = 3.2709880252939
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    -14954.26    -14954.26   -15096.714   -15096.714    275.58652    275.58652    68077.952    68077.952   -87.839305   -87.839305 
    8000   -14954.052   -14954.052   -15095.766   -15095.766    274.15446    274.15446    68086.077    68086.077   -120.57857   -120.57857 
Loop time of 31.6169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.122     | 31.122     | 31.122     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11441    | 0.11441    | 0.11441    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31921    | 0.31921    | 0.31921    |   0.0 |  1.01
Other   |            | 0.06174    |            |       |  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:  701378 ave 701378 max 701378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701378
Ave neighs/atom = 175.345
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 = 273.078199577674, Press = -0.924657767068795
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   -14954.052   -14954.052   -15095.766   -15095.766    274.15446    274.15446    68086.077    68086.077   -120.57857   -120.57857 
    9000   -14956.252   -14956.252     -15095.4     -15095.4    269.19108    269.19108    68085.413    68085.413   -163.92949   -163.92949 
Loop time of 37.7883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.286 ns/day, 10.497 hours/ns, 26.463 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.085     | 37.085     | 37.085     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13496    | 0.13496    | 0.13496    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50712    | 0.50712    | 0.50712    |   0.0 |  1.34
Other   |            | 0.06152    |            |       |  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:  701300 ave 701300 max 701300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701300
Ave neighs/atom = 175.325
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 = 273.118860946098, Press = -8.91194086612797
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   -14956.252   -14956.252     -15095.4     -15095.4    269.19108    269.19108    68085.413    68085.413   -163.92949   -163.92949 
   10000   -14953.339   -14953.339   -15096.066   -15096.066      276.114      276.114     68054.01     68054.01    645.22746    645.22746 
Loop time of 36.2919 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.381 ns/day, 10.081 hours/ns, 27.554 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.801     | 35.801     | 35.801     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12065    | 0.12065    | 0.12065    |   0.0 |  0.33
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.34825    | 0.34825    | 0.34825    |   0.0 |  0.96
Other   |            | 0.02146    |            |       |  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:  701128 ave 701128 max 701128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701128
Ave neighs/atom = 175.282
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 = 272.814809254495, Press = 2.62488162502892
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   -14953.339   -14953.339   -15096.066   -15096.066      276.114      276.114     68054.01     68054.01    645.22746    645.22746 
   11000   -14948.527   -14948.527   -15092.117   -15092.117     277.7832     277.7832    68104.318    68104.318   -115.73824   -115.73824 
Loop time of 38.0957 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.268 ns/day, 10.582 hours/ns, 26.250 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.479     | 37.479     | 37.479     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40137    | 0.40137    | 0.40137    |   0.0 |  1.05
Other   |            | 0.08134    |            |       |  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:  701212 ave 701212 max 701212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701212
Ave neighs/atom = 175.303
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 = 273.023864635295, Press = -3.6297502839404
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   -14948.527   -14948.527   -15092.117   -15092.117     277.7832     277.7832    68104.318    68104.318   -115.73824   -115.73824 
   12000   -14954.394   -14954.394   -15096.619   -15096.619    275.14344    275.14344    68045.468    68045.468    798.92103    798.92103 
Loop time of 37.4891 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.305 ns/day, 10.414 hours/ns, 26.674 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.926     | 36.926     | 36.926     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094104   | 0.094104   | 0.094104   |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4074     | 0.4074     | 0.4074     |   0.0 |  1.09
Other   |            | 0.06143    |            |       |  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:  700772 ave 700772 max 700772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700772
Ave neighs/atom = 175.193
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 = 273.242997063525, Press = 0.637463899542556
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   -14954.394   -14954.394   -15096.619   -15096.619    275.14344    275.14344    68045.468    68045.468    798.92103    798.92103 
   13000    -14952.33    -14952.33   -15092.752   -15092.752    271.65678    271.65678    68082.823    68082.823    352.15968    352.15968 
Loop time of 35.7359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.418 ns/day, 9.927 hours/ns, 27.983 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.193     | 35.193     | 35.193     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074019   | 0.074019   | 0.074019   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42733    | 0.42733    | 0.42733    |   0.0 |  1.20
Other   |            | 0.04155    |            |       |  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:  701634 ave 701634 max 701634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701634
Ave neighs/atom = 175.409
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.325850771482, Press = 2.0333204591002
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    -14952.33    -14952.33   -15092.752   -15092.752    271.65678    271.65678    68082.823    68082.823    352.15968    352.15968 
   14000   -14953.756   -14953.756   -15092.767   -15092.767     268.9277     268.9277    68095.119    68095.119    9.0741807    9.0741807 
Loop time of 35.1771 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.771 hours/ns, 28.428 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.614     | 34.614     | 34.614     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11385    | 0.11385    | 0.11385    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36724    | 0.36724    | 0.36724    |   0.0 |  1.04
Other   |            | 0.08154    |            |       |  0.23

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:  701026 ave 701026 max 701026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701026
Ave neighs/atom = 175.256
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 = 273.338826355005, Press = 1.5430636064597
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   -14953.756   -14953.756   -15092.767   -15092.767     268.9277     268.9277    68095.119    68095.119    9.0741807    9.0741807 
   15000   -14955.032   -14955.032   -15096.463   -15096.463    273.60712    273.60712    68051.919    68051.919    572.60982    572.60982 
Loop time of 35.3167 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.810 hours/ns, 28.315 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.614     | 34.614     | 34.614     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15418    | 0.15418    | 0.15418    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52645    | 0.52645    | 0.52645    |   0.0 |  1.49
Other   |            | 0.02202    |            |       |  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:  700854 ave 700854 max 700854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700854
Ave neighs/atom = 175.214
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 = 273.243272056952, Press = 3.73195283738879
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   -14955.032   -14955.032   -15096.463   -15096.463    273.60712    273.60712    68051.919    68051.919    572.60982    572.60982 
   16000   -14955.828   -14955.828   -15095.117   -15095.117    269.46409    269.46409    68061.992    68061.992    499.93692    499.93692 
Loop time of 33.0943 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.611 ns/day, 9.193 hours/ns, 30.217 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.532     | 32.532     | 32.532     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11386    | 0.11386    | 0.11386    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40647    | 0.40647    | 0.40647    |   0.0 |  1.23
Other   |            | 0.04144    |            |       |  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:  701408 ave 701408 max 701408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701408
Ave neighs/atom = 175.352
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 = 273.057450310922, Press = -1.62774165074385
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   -14955.828   -14955.828   -15095.117   -15095.117    269.46409    269.46409    68061.992    68061.992    499.93692    499.93692 
   17000   -14952.759   -14952.759   -15096.293   -15096.293    277.67499    277.67499     68068.86     68068.86    226.58182    226.58182 
Loop time of 30.8297 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.802 ns/day, 8.564 hours/ns, 32.436 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    | 30.349     | 30.349     | 30.349     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053371   | 0.053371   | 0.053371   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35617    | 0.35617    | 0.35617    |   0.0 |  1.16
Other   |            | 0.07139    |            |       |  0.23

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:  701270 ave 701270 max 701270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701270
Ave neighs/atom = 175.317
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 = 273.069959982119, Press = -0.600641763585707
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   -14952.759   -14952.759   -15096.293   -15096.293    277.67499    277.67499     68068.86     68068.86    226.58182    226.58182 
   18000   -14955.186   -14955.186   -15096.148   -15096.148    272.70054    272.70054    68034.229    68034.229    1105.3223    1105.3223 
Loop time of 30.7623 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.809 ns/day, 8.545 hours/ns, 32.507 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.343     | 30.343     | 30.343     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073836   | 0.073836   | 0.073836   |   0.0 |  0.24
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30377    | 0.30377    | 0.30377    |   0.0 |  0.99
Other   |            | 0.04126    |            |       |  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:  701174 ave 701174 max 701174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701174
Ave neighs/atom = 175.293
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 = 273.10083582044, Press = -0.432840657791576
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   -14955.186   -14955.186   -15096.148   -15096.148    272.70054    272.70054    68034.229    68034.229    1105.3223    1105.3223 
   19000   -14952.708   -14952.708   -15094.392   -15094.392     274.0971     274.0971    68126.658    68126.658   -987.92211   -987.92211 
Loop time of 30.7202 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.533 hours/ns, 32.552 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.219     | 30.219     | 30.219     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15382    | 0.15382    | 0.15382    |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30653    | 0.30653    | 0.30653    |   0.0 |  1.00
Other   |            | 0.04128    |            |       |  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:  701322 ave 701322 max 701322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701322
Ave neighs/atom = 175.331
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 = 273.096341282383, Press = 1.40490269030966
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   -14952.708   -14952.708   -15094.392   -15094.392     274.0971     274.0971    68126.658    68126.658   -987.92211   -987.92211 
   20000   -14956.436   -14956.436   -15095.446   -15095.446    268.92276    268.92276    68081.224    68081.224   -38.987561   -38.987561 
Loop time of 27.5628 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.656 hours/ns, 36.281 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.2       | 27.2       | 27.2       |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093445   | 0.093445   | 0.093445   |   0.0 |  0.34
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20775    | 0.20775    | 0.20775    |   0.0 |  0.75
Other   |            | 0.06131    |            |       |  0.22

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:  700960 ave 700960 max 700960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700960
Ave neighs/atom = 175.24
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 = 273.059846549384, Press = -1.69273684544969
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   -14956.436   -14956.436   -15095.446   -15095.446    268.92276    268.92276    68081.224    68081.224   -38.987561   -38.987561 
   21000   -14949.015   -14949.015   -15092.903   -15092.903    278.36234    278.36234     68095.35     68095.35    9.9011352    9.9011352 
Loop time of 24.8464 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.477 ns/day, 6.902 hours/ns, 40.247 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.425     | 24.425     | 24.425     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09332    | 0.09332    | 0.09332    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30648    | 0.30648    | 0.30648    |   0.0 |  1.23
Other   |            | 0.02111    |            |       |  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:  700990 ave 700990 max 700990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700990
Ave neighs/atom = 175.248
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 = 273.057051441494, Press = 1.1465470369884
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   -14949.015   -14949.015   -15092.903   -15092.903    278.36234    278.36234     68095.35     68095.35    9.9011352    9.9011352 
   22000    -14955.61    -14955.61   -15096.428   -15096.428    272.42201    272.42201    68036.847    68036.847    1018.5194    1018.5194 
Loop time of 25.9876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.325 ns/day, 7.219 hours/ns, 38.480 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.463     | 25.463     | 25.463     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12961    | 0.12961    | 0.12961    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33517    | 0.33517    | 0.33517    |   0.0 |  1.29
Other   |            | 0.05994    |            |       |  0.23

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:  700966 ave 700966 max 700966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700966
Ave neighs/atom = 175.242
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 = 273.110262123497, Press = 0.495067522889699
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    -14955.61    -14955.61   -15096.428   -15096.428    272.42201    272.42201    68036.847    68036.847    1018.5194    1018.5194 
   23000   -14954.298   -14954.298   -15092.429   -15092.429    267.22352    267.22352    68044.708    68044.708    1364.9717    1364.9717 
Loop time of 24.9693 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.460 ns/day, 6.936 hours/ns, 40.049 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.593     | 24.593     | 24.593     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1144     | 0.1144     | 0.1144     |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24102    | 0.24102    | 0.24102    |   0.0 |  0.97
Other   |            | 0.02126    |            |       |  0.09

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:  701422 ave 701422 max 701422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701422
Ave neighs/atom = 175.356
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 = 273.159989529513, Press = 0.326599999620173
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   -14954.298   -14954.298   -15092.429   -15092.429    267.22352    267.22352    68044.708    68044.708    1364.9717    1364.9717 
   24000   -14955.589   -14955.589   -15095.458   -15095.458    270.58632    270.58632    68068.846    68068.846    279.03691    279.03691 
Loop time of 26.3342 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.281 ns/day, 7.315 hours/ns, 37.973 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.912     | 25.912     | 25.912     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11404    | 0.11404    | 0.11404    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2457     | 0.2457     | 0.2457     |   0.0 |  0.93
Other   |            | 0.06226    |            |       |  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:  701174 ave 701174 max 701174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701174
Ave neighs/atom = 175.293
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 = 273.170489212126, Press = -1.20183607409202
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   -14955.589   -14955.589   -15095.458   -15095.458    270.58632    270.58632    68068.846    68068.846    279.03691    279.03691 
   25000   -14953.582   -14953.582   -15095.094   -15095.094     273.7654     273.7654    68041.248    68041.248    1057.7106    1057.7106 
Loop time of 25.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.346 ns/day, 7.173 hours/ns, 38.724 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.523     | 25.523     | 25.523     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053591   | 0.053591   | 0.053591   |   0.0 |  0.21
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.22628    | 0.22628    | 0.22628    |   0.0 |  0.88
Other   |            | 0.02136    |            |       |  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:  701132 ave 701132 max 701132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701132
Ave neighs/atom = 175.283
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 = 273.12705737258, Press = 2.19005892124708
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   -14953.582   -14953.582   -15095.094   -15095.094     273.7654     273.7654    68041.248    68041.248    1057.7106    1057.7106 
   26000   -14949.838   -14949.838   -15094.292   -15094.292     279.4553     279.4553    68033.785    68033.785    1456.1618    1456.1618 
Loop time of 25.2939 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.535 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.845     | 24.845     | 24.845     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13744    | 0.13744    | 0.13744    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24963    | 0.24963    | 0.24963    |   0.0 |  0.99
Other   |            | 0.06143    |            |       |  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:  701188 ave 701188 max 701188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701188
Ave neighs/atom = 175.297
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 = 273.12312814319, Press = -0.381691514733159
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   -14949.838   -14949.838   -15094.292   -15094.292     279.4553     279.4553    68033.785    68033.785    1456.1618    1456.1618 
   27000   -14955.643   -14955.643   -15097.663   -15097.663    274.74752    274.74752    68098.151    68098.151   -800.75361   -800.75361 
Loop time of 22.2098 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.890 ns/day, 6.169 hours/ns, 45.025 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.869     | 21.869     | 21.869     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093539   | 0.093539   | 0.093539   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22596    | 0.22596    | 0.22596    |   0.0 |  1.02
Other   |            | 0.02123    |            |       |  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:  701092 ave 701092 max 701092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701092
Ave neighs/atom = 175.273
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 = 273.153626913568, Press = -0.735598586900549
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   -14955.643   -14955.643   -15097.663   -15097.663    274.74752    274.74752    68098.151    68098.151   -800.75361   -800.75361 
   28000    -14953.08    -14953.08   -15096.439   -15096.439    277.33874    277.33874    68058.247    68058.247    464.11277    464.11277 
Loop time of 22.6949 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.807 ns/day, 6.304 hours/ns, 44.063 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.313     | 22.313     | 22.313     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13421    | 0.13421    | 0.13421    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22642    | 0.22642    | 0.22642    |   0.0 |  1.00
Other   |            | 0.02143    |            |       |  0.09

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:  701176 ave 701176 max 701176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701176
Ave neighs/atom = 175.294
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 = 273.133181491297, Press = 0.287673002777399
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    -14953.08    -14953.08   -15096.439   -15096.439    277.33874    277.33874    68058.247    68058.247    464.11277    464.11277 
   29000   -14949.584   -14949.584   -15091.831   -15091.831    275.18556    275.18556    68091.678    68091.678    301.25611    301.25611 
Loop time of 25.1195 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.440 ns/day, 6.978 hours/ns, 39.810 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    | 24.73      | 24.73      | 24.73      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084829   | 0.084829   | 0.084829   |   0.0 |  0.34
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26368    | 0.26368    | 0.26368    |   0.0 |  1.05
Other   |            | 0.04128    |            |       |  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:  701230 ave 701230 max 701230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701230
Ave neighs/atom = 175.308
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 = 273.13254594417, Press = 0.906726489101687
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   -14949.584   -14949.584   -15091.831   -15091.831    275.18556    275.18556    68091.678    68091.678    301.25611    301.25611 
   30000    -14955.24    -14955.24   -15097.076   -15097.076    274.39087    274.39087    68029.846    68029.846    1056.2518    1056.2518 
Loop time of 27.4739 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.145 ns/day, 7.632 hours/ns, 36.398 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    | 27         | 27         | 27         |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13386    | 0.13386    | 0.13386    |   0.0 |  0.49
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27866    | 0.27866    | 0.27866    |   0.0 |  1.01
Other   |            | 0.06129    |            |       |  0.22

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:  700756 ave 700756 max 700756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700756
Ave neighs/atom = 175.189
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 = 273.136009757946, Press = -0.636287582360203
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    -14955.24    -14955.24   -15097.076   -15097.076    274.39087    274.39087    68029.846    68029.846    1056.2518    1056.2518 
   31000   -14953.247   -14953.247    -15096.08    -15096.08    276.31874    276.31874    68074.605    68074.605    74.471765    74.471765 
Loop time of 28.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.013 ns/day, 7.965 hours/ns, 34.875 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.202     | 28.202     | 28.202     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073388   | 0.073388   | 0.073388   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37656    | 0.37656    | 0.37656    |   0.0 |  1.31
Other   |            | 0.0212     |            |       |  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:  701236 ave 701236 max 701236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701236
Ave neighs/atom = 175.309
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 = 273.136448107547, Press = -0.242890429586059
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   -14953.247   -14953.247    -15096.08    -15096.08    276.31874    276.31874    68074.605    68074.605    74.471765    74.471765 
   32000   -14946.675   -14946.675   -15093.119   -15093.119    283.30533    283.30533    68071.864    68071.864     690.6451     690.6451 
Loop time of 30.5911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.824 ns/day, 8.498 hours/ns, 32.689 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.09      | 30.09      | 30.09      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32606    | 0.32606    | 0.32606    |   0.0 |  1.07
Other   |            | 0.06151    |            |       |  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:  701056 ave 701056 max 701056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701056
Ave neighs/atom = 175.264
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68084.5391028029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0