# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.492127545177937*${_u_distance}
variable latticeconst_converted equal 3.492127545177937*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.49212754517794
Lattice spacing in x,y,z = 3.49213 3.49213 3.49213
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.9213 34.9213 34.9213)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000373125 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42586.3375406113    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*1*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42586.3375406113*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42586.3375406113 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.998
  ghost atom cutoff = 7.998
  binsize = 3.999, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.998
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13110.457   -13110.457   -13282.666   -13282.666       333.15       333.15    42586.338    42586.338     4319.262     4319.262 
    1000    -12918.12    -12918.12   -13099.296   -13099.296    350.49762    350.49762    43655.314    43655.314   -600.71138   -600.71138 
Loop time of 36.5324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.365 ns/day, 10.148 hours/ns, 27.373 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    | 36.008     | 36.008     | 36.008     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065355   | 0.065355   | 0.065355   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43708    | 0.43708    | 0.43708    |   0.0 |  1.20
Other   |            | 0.02163    |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -12918.12    -12918.12   -13099.296   -13099.296    350.49762    350.49762    43655.314    43655.314   -600.71138   -600.71138 
    2000   -12938.877   -12938.877   -13105.531   -13105.531     322.4031     322.4031    43569.269    43569.269      378.916      378.916 
Loop time of 33.3359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.592 ns/day, 9.260 hours/ns, 29.998 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.895     | 32.895     | 32.895     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094753   | 0.094753   | 0.094753   |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.28402    | 0.28402    | 0.28402    |   0.0 |  0.85
Other   |            | 0.06178    |            |       |  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:  783374 ave 783374 max 783374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783374
Ave neighs/atom = 195.844
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12938.877   -12938.877   -13105.531   -13105.531     322.4031     322.4031    43569.269    43569.269      378.916      378.916 
    3000   -12926.166   -12926.166   -13101.717   -13101.717    339.61381    339.61381    43611.191    43611.191    24.594908    24.594908 
Loop time of 34.5191 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.589 hours/ns, 28.969 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    | 33.948     | 33.948     | 33.948     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11419    | 0.11419    | 0.11419    |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39533    | 0.39533    | 0.39533    |   0.0 |  1.15
Other   |            | 0.06179    |            |       |  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:  784756 ave 784756 max 784756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784756
Ave neighs/atom = 196.189
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12926.166   -12926.166   -13101.717   -13101.717    339.61381    339.61381    43611.191    43611.191    24.594908    24.594908 
    4000   -12937.101   -12937.101   -13105.949   -13105.949     326.6477     326.6477    43586.582    43586.582   -6.8669118   -6.8669118 
Loop time of 30.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.798 ns/day, 8.577 hours/ns, 32.388 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.335     | 30.335     | 30.335     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16878    | 0.16878    | 0.16878    |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31004    | 0.31004    | 0.31004    |   0.0 |  1.00
Other   |            | 0.06176    |            |       |  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:  783950 ave 783950 max 783950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783950
Ave neighs/atom = 195.988
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12937.101   -12937.101   -13105.949   -13105.949     326.6477     326.6477    43586.582    43586.582   -6.8669118   -6.8669118 
    5000    -12927.15    -12927.15   -13103.718   -13103.718    341.58221    341.58221    43613.248    43613.248   -255.75677   -255.75677 
Loop time of 31.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.728 ns/day, 8.798 hours/ns, 31.573 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    | 31.246     | 31.246     | 31.246     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074203   | 0.074203   | 0.074203   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33079    | 0.33079    | 0.33079    |   0.0 |  1.04
Other   |            | 0.02203    |            |       |  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:  784550 ave 784550 max 784550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784550
Ave neighs/atom = 196.137
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 = 336.031497535016, Press = -10.5595459050307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -12927.15    -12927.15   -13103.718   -13103.718    341.58221    341.58221    43613.248    43613.248   -255.75677   -255.75677 
    6000   -12932.259   -12932.259   -13108.354   -13108.354    340.66731    340.66731    43610.113    43610.113   -663.39166   -663.39166 
Loop time of 31.3091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.760 ns/day, 8.697 hours/ns, 31.940 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    | 30.86      | 30.86      | 30.86      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053844   | 0.053844   | 0.053844   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37332    | 0.37332    | 0.37332    |   0.0 |  1.19
Other   |            | 0.02158    |            |       |  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:  784174 ave 784174 max 784174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784174
Ave neighs/atom = 196.043
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 = 333.344088956882, Press = -8.72450494468494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12932.259   -12932.259   -13108.354   -13108.354    340.66731    340.66731    43610.113    43610.113   -663.39166   -663.39166 
    7000   -12930.004   -12930.004   -13103.264   -13103.264    335.18301    335.18301    43596.254    43596.254    97.876047    97.876047 
Loop time of 31.4303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.749 ns/day, 8.731 hours/ns, 31.816 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    | 30.79      | 30.79      | 30.79      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12355    | 0.12355    | 0.12355    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47472    | 0.47472    | 0.47472    |   0.0 |  1.51
Other   |            | 0.04184    |            |       |  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:  784406 ave 784406 max 784406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784406
Ave neighs/atom = 196.101
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 = 333.410397807346, Press = -22.2044580040113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12930.004   -12930.004   -13103.264   -13103.264    335.18301    335.18301    43596.254    43596.254    97.876047    97.876047 
    8000   -12934.425   -12934.425   -13107.498   -13107.498    334.82143    334.82143    43496.742    43496.742    2030.5684    2030.5684 
Loop time of 31.3759 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.754 ns/day, 8.716 hours/ns, 31.872 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    | 30.907     | 30.907     | 30.907     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094311   | 0.094311   | 0.094311   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29253    | 0.29253    | 0.29253    |   0.0 |  0.93
Other   |            | 0.08177    |            |       |  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:  784198 ave 784198 max 784198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784198
Ave neighs/atom = 196.049
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 = 332.964630584913, Press = 11.7361396848989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12934.425   -12934.425   -13107.498   -13107.498    334.82143    334.82143    43496.742    43496.742    2030.5684    2030.5684 
    9000   -12930.194   -12930.194   -13102.143   -13102.143    332.64751    332.64751    43663.629    43663.629   -1400.5401   -1400.5401 
Loop time of 31.6316 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.731 ns/day, 8.787 hours/ns, 31.614 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    | 31.083     | 31.083     | 31.083     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1339     | 0.1339     | 0.1339     |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35327    | 0.35327    | 0.35327    |   0.0 |  1.12
Other   |            | 0.06182    |            |       |  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:  785632 ave 785632 max 785632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785632
Ave neighs/atom = 196.408
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 = 332.844821250102, Press = 13.6980290751813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12930.194   -12930.194   -13102.143   -13102.143    332.64751    332.64751    43663.629    43663.629   -1400.5401   -1400.5401 
   10000   -12939.015   -12939.015   -13107.748   -13107.748    326.42681    326.42681    43597.666    43597.666    -511.2255    -511.2255 
Loop time of 31.5402 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.761 hours/ns, 31.706 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    | 31.132     | 31.132     | 31.132     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11399    | 0.11399    | 0.11399    |   0.0 |  0.36
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.25214    | 0.25214    | 0.25214    |   0.0 |  0.80
Other   |            | 0.04163    |            |       |  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:  783206 ave 783206 max 783206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783206
Ave neighs/atom = 195.802
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 = 332.531423064705, Press = -7.87656003444199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12939.015   -12939.015   -13107.748   -13107.748    326.42681    326.42681    43597.666    43597.666    -511.2255    -511.2255 
   11000   -12931.705   -12931.705   -13103.754   -13103.754    332.84151    332.84151    43555.395    43555.395     1057.485     1057.485 
Loop time of 31.6649 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.729 ns/day, 8.796 hours/ns, 31.581 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    | 31.261     | 31.261     | 31.261     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11392    | 0.11392    | 0.11392    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2681     | 0.2681     | 0.2681     |   0.0 |  0.85
Other   |            | 0.02156    |            |       |  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:  784484 ave 784484 max 784484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784484
Ave neighs/atom = 196.121
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 = 332.483322058959, Press = -2.07846142084205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12931.705   -12931.705   -13103.754   -13103.754    332.84151    332.84151    43555.395    43555.395     1057.485     1057.485 
   12000   -12936.011   -12936.011   -13104.953   -13104.953    326.82984    326.82984    43589.826    43589.826   -5.0070748   -5.0070748 
Loop time of 30.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.805 ns/day, 8.556 hours/ns, 32.464 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.288     | 30.288     | 30.288     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13401    | 0.13401    | 0.13401    |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35996    | 0.35996    | 0.35996    |   0.0 |  1.17
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:  784986 ave 784986 max 784986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784986
Ave neighs/atom = 196.246
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 = 332.460100970294, Press = 6.12184543351774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12936.011   -12936.011   -13104.953   -13104.953    326.82984    326.82984    43589.826    43589.826   -5.0070748   -5.0070748 
   13000   -12930.644   -12930.644   -13105.021   -13105.021    337.34522    337.34522    43646.371    43646.371    -1251.356    -1251.356 
Loop time of 35.4383 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.844 hours/ns, 28.218 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.851     | 34.851     | 34.851     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11441    | 0.11441    | 0.11441    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43076    | 0.43076    | 0.43076    |   0.0 |  1.22
Other   |            | 0.04173    |            |       |  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:  784600 ave 784600 max 784600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784600
Ave neighs/atom = 196.15
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 = 332.640030365635, Press = -0.592415158492592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12930.644   -12930.644   -13105.021   -13105.021    337.34522    337.34522    43646.371    43646.371    -1251.356    -1251.356 
   14000   -12935.269   -12935.269   -13105.933   -13105.933    330.16153    330.16153    43580.781    43580.781    177.87654    177.87654 
Loop time of 33.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.587 ns/day, 9.278 hours/ns, 29.939 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.839     | 32.839     | 32.839     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17378    | 0.17378    | 0.17378    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34713    | 0.34713    | 0.34713    |   0.0 |  1.04
Other   |            | 0.04132    |            |       |  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:  783382 ave 783382 max 783382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783382
Ave neighs/atom = 195.845
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 = 332.866421782926, Press = -5.88528879946118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12935.269   -12935.269   -13105.933   -13105.933    330.16153    330.16153    43580.781    43580.781    177.87654    177.87654 
   15000   -12937.372   -12937.372   -13107.424   -13107.424    328.97796    328.97796    43513.182    43513.182    1573.5116    1573.5116 
Loop time of 28.9355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.986 ns/day, 8.038 hours/ns, 34.560 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.449     | 28.449     | 28.449     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13388    | 0.13388    | 0.13388    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33126    | 0.33126    | 0.33126    |   0.0 |  1.14
Other   |            | 0.02156    |            |       |  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:  784406 ave 784406 max 784406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784406
Ave neighs/atom = 196.101
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 = 332.696232458871, Press = 7.86662363735337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12937.372   -12937.372   -13107.424   -13107.424    328.97796    328.97796    43513.182    43513.182    1573.5116    1573.5116 
   16000   -12930.391   -12930.391   -13102.931   -13102.931     333.7894     333.7894    43685.764    43685.764   -1943.9894   -1943.9894 
Loop time of 30.3116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.850 ns/day, 8.420 hours/ns, 32.991 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.947     | 29.947     | 29.947     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05386    | 0.05386    | 0.05386    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28963    | 0.28963    | 0.28963    |   0.0 |  0.96
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:  785338 ave 785338 max 785338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785338
Ave neighs/atom = 196.334
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 = 332.708783052651, Press = 2.90670704316011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12930.391   -12930.391   -13102.931   -13102.931     333.7894     333.7894    43685.764    43685.764   -1943.9894   -1943.9894 
   17000   -12939.209   -12939.209   -13110.132   -13110.132    330.66263    330.66263    43582.149    43582.149   -367.46545   -367.46545 
Loop time of 30.3502 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.847 ns/day, 8.431 hours/ns, 32.949 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.016     | 30.016     | 30.016     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073678   | 0.073678   | 0.073678   |   0.0 |  0.24
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.2385     | 0.2385     | 0.2385     |   0.0 |  0.79
Other   |            | 0.02221    |            |       |  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:  782920 ave 782920 max 782920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782920
Ave neighs/atom = 195.73
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 = 332.588517297621, Press = -2.42137290699208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12939.209   -12939.209   -13110.132   -13110.132    330.66263    330.66263    43582.149    43582.149   -367.46545   -367.46545 
   18000   -12931.356   -12931.356   -13104.477   -13104.477    334.91423    334.91423    43541.923    43541.923    1337.9593    1337.9593 
Loop time of 30.4956 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.833 ns/day, 8.471 hours/ns, 32.792 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.041     | 30.041     | 30.041     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12331    | 0.12331    | 0.12331    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.29028    | 0.29028    | 0.29028    |   0.0 |  0.95
Other   |            | 0.04131    |            |       |  0.14

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:  784946 ave 784946 max 784946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784946
Ave neighs/atom = 196.237
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 = 332.539266302013, Press = -0.351963107055999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12931.356   -12931.356   -13104.477   -13104.477    334.91423    334.91423    43541.923    43541.923    1337.9593    1337.9593 
   19000   -12928.438   -12928.438   -13102.666   -13102.666    337.05523    337.05523    43609.891    43609.891   -101.06024   -101.06024 
Loop time of 31.3094 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.760 ns/day, 8.697 hours/ns, 31.939 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    | 30.743     | 30.743     | 30.743     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13343    | 0.13343    | 0.13343    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39115    | 0.39115    | 0.39115    |   0.0 |  1.25
Other   |            | 0.04142    |            |       |  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:  785036 ave 785036 max 785036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785036
Ave neighs/atom = 196.259
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 = 332.648110213148, Press = 4.12300652280506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12928.438   -12928.438   -13102.666   -13102.666    337.05523    337.05523    43609.891    43609.891   -101.06024   -101.06024 
   20000   -12932.456   -12932.456   -13104.578   -13104.578     332.9805     332.9805    43676.488    43676.488   -2024.3626   -2024.3626 
Loop time of 29.0478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.069 hours/ns, 34.426 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.545     | 28.545     | 28.545     |   0.0 | 98.27
Neigh   | 0.026709   | 0.026709   | 0.026709   |   0.0 |  0.09
Comm    | 0.1343     | 0.1343     | 0.1343     |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27016    | 0.27016    | 0.27016    |   0.0 |  0.93
Other   |            | 0.07149    |            |       |  0.25

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:  784376 ave 784376 max 784376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784376
Ave neighs/atom = 196.094
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 = 332.832378445154, Press = -2.41288835440778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12932.456   -12932.456   -13104.578   -13104.578     332.9805     332.9805    43676.488    43676.488   -2024.3626   -2024.3626 
   21000   -12931.778   -12931.778   -13106.347   -13106.347    337.71499    337.71499    43527.406    43527.406    1430.5081    1430.5081 
Loop time of 24.1118 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.583 ns/day, 6.698 hours/ns, 41.474 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.608     | 23.608     | 23.608     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094481   | 0.094481   | 0.094481   |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36743    | 0.36743    | 0.36743    |   0.0 |  1.52
Other   |            | 0.04172    |            |       |  0.17

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:  783066 ave 783066 max 783066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783066
Ave neighs/atom = 195.767
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 = 332.847095499962, Press = -4.44636189504912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12931.778   -12931.778   -13106.347   -13106.347    337.71499    337.71499    43527.406    43527.406    1430.5081    1430.5081 
   22000   -12929.649   -12929.649    -13105.23    -13105.23    339.67358    339.67358    43564.071    43564.071    822.59016    822.59016 
Loop time of 27.0377 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.196 ns/day, 7.510 hours/ns, 36.985 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.564     | 26.564     | 26.564     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13357    | 0.13357    | 0.13357    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31765    | 0.31765    | 0.31765    |   0.0 |  1.17
Other   |            | 0.02252    |            |       |  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:  785378 ave 785378 max 785378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785378
Ave neighs/atom = 196.345
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 = 332.950785235872, Press = 2.19601910973456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12929.649   -12929.649    -13105.23    -13105.23    339.67358    339.67358    43564.071    43564.071    822.59016    822.59016 
   23000   -12934.433   -12934.433   -13104.044   -13104.044    328.12414    328.12414    43619.946    43619.946   -514.66634   -514.66634 
Loop time of 24.1712 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.575 ns/day, 6.714 hours/ns, 41.372 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.666     | 23.666     | 23.666     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17402    | 0.17402    | 0.17402    |   0.0 |  0.72
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30951    | 0.30951    | 0.30951    |   0.0 |  1.28
Other   |            | 0.02144    |            |       |  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:  784600 ave 784600 max 784600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784600
Ave neighs/atom = 196.15
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 = 332.968008335508, Press = 1.29630978218372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12934.433   -12934.433   -13104.044   -13104.044    328.12414    328.12414    43619.946    43619.946   -514.66634   -514.66634 
   24000   -12932.673   -12932.673   -13104.171   -13104.171    331.77561    331.77561    43592.504    43592.504    119.02489    119.02489 
Loop time of 30.3275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.424 hours/ns, 32.973 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.862     | 29.862     | 29.862     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11416    | 0.11416    | 0.11416    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31946    | 0.31946    | 0.31946    |   0.0 |  1.05
Other   |            | 0.03138    |            |       |  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:  783984 ave 783984 max 783984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783984
Ave neighs/atom = 195.996
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 = 333.040290359765, Press = -1.47393164945317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12932.673   -12932.673   -13104.171   -13104.171    331.77561    331.77561    43592.504    43592.504    119.02489    119.02489 
   25000   -12932.706   -12932.706   -13106.951   -13106.951    337.08843    337.08843    43548.939    43548.939    949.02332    949.02332 
Loop time of 31.4225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.750 ns/day, 8.728 hours/ns, 31.824 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    | 30.98      | 30.98      | 30.98      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13334    | 0.13334    | 0.13334    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2675     | 0.2675     | 0.2675     |   0.0 |  0.85
Other   |            | 0.04133    |            |       |  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:  784596 ave 784596 max 784596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784596
Ave neighs/atom = 196.149
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 = 333.101506063208, Press = -0.306850810230471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12932.706   -12932.706   -13106.951   -13106.951    337.08843    337.08843    43548.939    43548.939    949.02332    949.02332 
   26000   -12929.409   -12929.409    -13103.93    -13103.93     337.6229     337.6229    43672.271    43672.271   -1702.6376   -1702.6376 
Loop time of 31.7318 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.723 ns/day, 8.814 hours/ns, 31.514 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    | 31.29      | 31.29      | 31.29      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093316   | 0.093316   | 0.093316   |   0.0 |  0.29
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32721    | 0.32721    | 0.32721    |   0.0 |  1.03
Other   |            | 0.02134    |            |       |  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:  785224 ave 785224 max 785224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785224
Ave neighs/atom = 196.306
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 = 333.196516618506, Press = 3.66690451312008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12929.409   -12929.409    -13103.93    -13103.93     337.6229     337.6229    43672.271    43672.271   -1702.6376   -1702.6376 
   27000   -12933.667   -12933.667   -13104.936   -13104.936    331.33268    331.33268    43665.314    43665.314   -1753.3949   -1753.3949 
Loop time of 32.9022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.139 hours/ns, 30.393 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    | 32.376     | 32.376     | 32.376     |   0.0 | 98.40
Neigh   | 0.04471    | 0.04471    | 0.04471    |   0.0 |  0.14
Comm    | 0.093971   | 0.093971   | 0.093971   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36672    | 0.36672    | 0.36672    |   0.0 |  1.11
Other   |            | 0.02102    |            |       |  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:  785586 ave 785586 max 785586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785586
Ave neighs/atom = 196.397
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 = 333.182273716774, Press = -2.7424661275372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12933.667   -12933.667   -13104.936   -13104.936    331.33268    331.33268    43665.314    43665.314   -1753.3949   -1753.3949 
   28000   -12925.785   -12925.785   -13101.843   -13101.843    340.59559    340.59559     43574.63     43574.63    926.58265    926.58265 
Loop time of 31.2483 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.765 ns/day, 8.680 hours/ns, 32.002 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    | 30.755     | 30.755     | 30.755     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053381   | 0.053381   | 0.053381   |   0.0 |  0.17
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.39899    | 0.39899    | 0.39899    |   0.0 |  1.28
Other   |            | 0.0413     |            |       |  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:  783160 ave 783160 max 783160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783160
Ave neighs/atom = 195.79
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 = 333.284896563947, Press = -1.1569231519682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12925.785   -12925.785   -13101.843   -13101.843    340.59559    340.59559     43574.63     43574.63    926.58265    926.58265 
   29000   -12932.188   -12932.188   -13105.523   -13105.523    335.32896    335.32896    43583.197    43583.197    250.27181    250.27181 
Loop time of 30.3456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.847 ns/day, 8.429 hours/ns, 32.954 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.983     | 29.983     | 29.983     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052672   | 0.052672   | 0.052672   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28826    | 0.28826    | 0.28826    |   0.0 |  0.95
Other   |            | 0.02118    |            |       |  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:  784798 ave 784798 max 784798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784798
Ave neighs/atom = 196.2
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 = 333.306592494283, Press = 0.908506204802899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12932.188   -12932.188   -13105.523   -13105.523    335.32896    335.32896    43583.197    43583.197    250.27181    250.27181 
   30000   -12934.836   -12934.836   -13105.549   -13105.549    330.25666    330.25666    43622.276    43622.276   -764.68677   -764.68677 
Loop time of 26.5469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.255 ns/day, 7.374 hours/ns, 37.669 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.101     | 26.101     | 26.101     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05374    | 0.05374    | 0.05374    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35128    | 0.35128    | 0.35128    |   0.0 |  1.32
Other   |            | 0.04132    |            |       |  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:  784384 ave 784384 max 784384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784384
Ave neighs/atom = 196.096
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 = 333.35783941445, Press = -1.03668772089146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12934.836   -12934.836   -13105.549   -13105.549    330.25666    330.25666    43622.276    43622.276   -764.68677   -764.68677 
   31000   -12929.265   -12929.265    -13103.03    -13103.03    336.16023    336.16023    43526.237    43526.237    1861.6545    1861.6545 
Loop time of 27.3512 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.159 ns/day, 7.598 hours/ns, 36.562 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.9       | 26.9       | 26.9       |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13298    | 0.13298    | 0.13298    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29739    | 0.29739    | 0.29739    |   0.0 |  1.09
Other   |            | 0.0212     |            |       |  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:  784088 ave 784088 max 784088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784088
Ave neighs/atom = 196.022
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 = 333.336394191101, Press = -1.59678924247209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12929.265   -12929.265    -13103.03    -13103.03    336.16023    336.16023    43526.237    43526.237    1861.6545    1861.6545 
   32000   -12935.785   -12935.785   -13106.502   -13106.502    330.26366    330.26366    43537.922    43537.922     1188.883     1188.883 
Loop time of 23.9991 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.600 ns/day, 6.666 hours/ns, 41.668 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.627     | 23.627     | 23.627     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063499   | 0.063499   | 0.063499   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24756    | 0.24756    | 0.24756    |   0.0 |  1.03
Other   |            | 0.06112    |            |       |  0.25

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:  785442 ave 785442 max 785442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785442
Ave neighs/atom = 196.361
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 = 333.30870653419, Press = 3.98032392798173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12935.785   -12935.785   -13106.502   -13106.502    330.26366    330.26366    43537.922    43537.922     1188.883     1188.883 
   33000   -12926.717   -12926.717   -13098.782   -13098.782    332.87144    332.87144    43681.228    43681.228   -1244.7744   -1244.7744 
Loop time of 23.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.651 ns/day, 6.574 hours/ns, 42.255 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.307     | 23.307     | 23.307     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052851   | 0.052851   | 0.052851   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28567    | 0.28567    | 0.28567    |   0.0 |  1.21
Other   |            | 0.02096    |            |       |  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:  785558 ave 785558 max 785558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785558
Ave neighs/atom = 196.389
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43594.651612988

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0