# 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 4.031036108732224*${_u_distance}
variable latticeconst_converted equal 4.031036108732224*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03103610873222
Lattice spacing in x,y,z = 4.03104 4.03104 4.03104
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000486135 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65501.3219949122    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65501.3219949122*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65501.3219949122 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13306.264   -13306.264    -13437.12    -13437.12       253.15       253.15    65501.322    65501.322    2133.8416    2133.8416 
    1000   -13175.076   -13175.076   -13313.508   -13313.508    267.80591    267.80591    66250.134    66250.134   -181.95984   -181.95984 
Loop time of 23.2479 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.716 ns/day, 6.458 hours/ns, 43.015 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.488     | 22.488     | 22.488     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15884    | 0.15884    | 0.15884    |   0.0 |  0.68
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.5209     | 0.5209     | 0.5209     |   0.0 |  2.24
Other   |            | 0.07976    |            |       |  0.34

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13175.076   -13175.076   -13313.508   -13313.508    267.80591    267.80591    66250.134    66250.134   -181.95984   -181.95984 
    2000   -13179.902   -13179.902    -13311.04    -13311.04    253.69433    253.69433    66240.604    66240.604   -199.71481   -199.71481 
Loop time of 25.5436 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.382 ns/day, 7.095 hours/ns, 39.149 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.001     | 25.001     | 25.001     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058773   | 0.058773   | 0.058773   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43398    | 0.43398    | 0.43398    |   0.0 |  1.70
Other   |            | 0.04953    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502558 ave 502558 max 502558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502558
Ave neighs/atom = 125.639
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13179.902   -13179.902    -13311.04    -13311.04    253.69433    253.69433    66240.604    66240.604   -199.71481   -199.71481 
    3000   -13181.688   -13181.688   -13313.726   -13313.726    255.43582    255.43582    66217.945    66217.945   -129.05015   -129.05015 
Loop time of 26.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.314 ns/day, 7.242 hours/ns, 38.358 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.61      | 25.61      | 25.61      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078725   | 0.078725   | 0.078725   |   0.0 |  0.30
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34191    | 0.34191    | 0.34191    |   0.0 |  1.31
Other   |            | 0.0398     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502176 ave 502176 max 502176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502176
Ave neighs/atom = 125.544
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13181.688   -13181.688   -13313.726   -13313.726    255.43582    255.43582    66217.945    66217.945   -129.05015   -129.05015 
    4000   -13176.298   -13176.298   -13309.598   -13309.598    257.87835    257.87835    66203.725    66203.725    431.60232    431.60232 
Loop time of 24.7863 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.486 ns/day, 6.885 hours/ns, 40.345 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.017     | 24.017     | 24.017     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058678   | 0.058678   | 0.058678   |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.671      | 0.671      | 0.671      |   0.0 |  2.71
Other   |            | 0.03976    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502482 ave 502482 max 502482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502482
Ave neighs/atom = 125.621
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13176.298   -13176.298   -13309.598   -13309.598    257.87835    257.87835    66203.725    66203.725    431.60232    431.60232 
    5000   -13182.649   -13182.649   -13312.416   -13312.416    251.04256    251.04256    66307.211    66307.211   -1203.2339   -1203.2339 
Loop time of 23.9636 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.605 ns/day, 6.657 hours/ns, 41.730 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.374     | 23.374     | 23.374     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05882    | 0.05882    | 0.05882    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51111    | 0.51111    | 0.51111    |   0.0 |  2.13
Other   |            | 0.01995    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501786 ave 501786 max 501786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501786
Ave neighs/atom = 125.447
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 = 251.151718580588, Press = 342.075750556683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13182.649   -13182.649   -13312.416   -13312.416    251.04256    251.04256    66307.211    66307.211   -1203.2339   -1203.2339 
    6000   -13177.766   -13177.766   -13308.551   -13308.551    253.01284    253.01284    66221.735    66221.735     225.7984     225.7984 
Loop time of 24.1435 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.579 ns/day, 6.707 hours/ns, 41.419 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.559     | 23.559     | 23.559     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11863    | 0.11863    | 0.11863    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36605    | 0.36605    | 0.36605    |   0.0 |  1.52
Other   |            | 0.09973    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500648 ave 500648 max 500648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500648
Ave neighs/atom = 125.162
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 = 253.075954664636, Press = -12.1344746867437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13177.766   -13177.766   -13308.551   -13308.551    253.01284    253.01284    66221.735    66221.735     225.7984     225.7984 
    7000   -13180.923   -13180.923   -13311.549   -13311.549    252.70373    252.70373    66176.229    66176.229    569.23771    569.23771 
Loop time of 23.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.752 ns/day, 6.396 hours/ns, 43.427 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.464     | 22.464     | 22.464     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07839    | 0.07839    | 0.07839    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44504    | 0.44504    | 0.44504    |   0.0 |  1.93
Other   |            | 0.03941    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501988 ave 501988 max 501988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501988
Ave neighs/atom = 125.497
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 = 252.958145433153, Press = 16.4004441807385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13180.923   -13180.923   -13311.549   -13311.549    252.70373    252.70373    66176.229    66176.229    569.23771    569.23771 
    8000   -13184.412   -13184.412   -13312.594   -13312.594    247.97676    247.97676    66229.143    66229.143   -178.59158   -178.59158 
Loop time of 22.7724 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.794 ns/day, 6.326 hours/ns, 43.913 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    | 22.329     | 22.329     | 22.329     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058553   | 0.058553   | 0.058553   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34536    | 0.34536    | 0.34536    |   0.0 |  1.52
Other   |            | 0.0397     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502878 ave 502878 max 502878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502878
Ave neighs/atom = 125.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.042437408983, Press = 7.70464022712069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13184.412   -13184.412   -13312.594   -13312.594    247.97676    247.97676    66229.143    66229.143   -178.59158   -178.59158 
    9000   -13178.719   -13178.719   -13310.949   -13310.949    255.80813    255.80813    66232.287    66232.287    -37.24485    -37.24485 
Loop time of 24.4612 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.532 ns/day, 6.795 hours/ns, 40.881 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.968     | 23.968     | 23.968     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098456   | 0.098456   | 0.098456   |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.37534    | 0.37534    | 0.37534    |   0.0 |  1.53
Other   |            | 0.01973    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502368 ave 502368 max 502368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502368
Ave neighs/atom = 125.592
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 = 252.732913895015, Press = 4.37958373593503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13178.719   -13178.719   -13310.949   -13310.949    255.80813    255.80813    66232.287    66232.287    -37.24485    -37.24485 
   10000   -13185.024   -13185.024   -13313.892   -13313.892    249.30423    249.30423    66213.405    66213.405   -40.531389   -40.531389 
Loop time of 21.2802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.060 ns/day, 5.911 hours/ns, 46.992 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.826     | 20.826     | 20.826     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058317   | 0.058317   | 0.058317   |   0.0 |  0.27
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.37348    | 0.37348    | 0.37348    |   0.0 |  1.76
Other   |            | 0.02228    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501752 ave 501752 max 501752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501752
Ave neighs/atom = 125.438
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 = 252.59370144911, Press = 4.67202544147445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13185.024   -13185.024   -13313.892   -13313.892    249.30423    249.30423    66213.405    66213.405   -40.531389   -40.531389 
   11000   -13179.969   -13179.969    -13310.12    -13310.12    251.78453    251.78453    66226.665    66226.665     25.64489     25.64489 
Loop time of 22.6328 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.817 ns/day, 6.287 hours/ns, 44.184 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    | 22.122     | 22.122     | 22.122     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037985   | 0.037985   | 0.037985   |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45391    | 0.45391    | 0.45391    |   0.0 |  2.01
Other   |            | 0.01937    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502468 ave 502468 max 502468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502468
Ave neighs/atom = 125.617
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 = 252.669949127818, Press = 2.48864556519573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13179.969   -13179.969    -13310.12    -13310.12    251.78453    251.78453    66226.665    66226.665     25.64489     25.64489 
   12000   -13177.821   -13177.821   -13308.606   -13308.606    253.01154    253.01154     66188.92     66188.92      539.354      539.354 
Loop time of 21.1074 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.093 ns/day, 5.863 hours/ns, 47.377 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    | 20.545     | 20.545     | 20.545     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098369   | 0.098369   | 0.098369   |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40432    | 0.40432    | 0.40432    |   0.0 |  1.92
Other   |            | 0.05959    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501856 ave 501856 max 501856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501856
Ave neighs/atom = 125.464
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 = 252.587677319171, Press = 4.04205921395515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13177.821   -13177.821   -13308.606   -13308.606    253.01154    253.01154     66188.92     66188.92      539.354      539.354 
   13000   -13183.351   -13183.351   -13310.958   -13310.958    246.86624    246.86624    66320.501    66320.501   -1248.4211   -1248.4211 
Loop time of 20.8273 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.148 ns/day, 5.785 hours/ns, 48.014 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.284     | 20.284     | 20.284     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098537   | 0.098537   | 0.098537   |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36511    | 0.36511    | 0.36511    |   0.0 |  1.75
Other   |            | 0.07955    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501908 ave 501908 max 501908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501908
Ave neighs/atom = 125.477
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 = 252.531068561327, Press = 3.84367437004996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13183.351   -13183.351   -13310.958   -13310.958    246.86624    246.86624    66320.501    66320.501   -1248.4211   -1248.4211 
   14000   -13177.494   -13177.494   -13309.074   -13309.074    254.54908    254.54908    66227.799    66227.799    127.77242    127.77242 
Loop time of 17.3895 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.969 ns/day, 4.830 hours/ns, 57.506 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.996     | 16.996     | 16.996     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0583     | 0.0583     | 0.0583     |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31541    | 0.31541    | 0.31541    |   0.0 |  1.81
Other   |            | 0.01943    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500270 ave 500270 max 500270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500270
Ave neighs/atom = 125.067
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 = 252.464851709975, Press = -1.9368709111193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13177.494   -13177.494   -13309.074   -13309.074    254.54908    254.54908    66227.799    66227.799    127.77242    127.77242 
   15000    -13180.66    -13180.66   -13311.272   -13311.272    252.67804    252.67804    66162.709    66162.709    736.06332    736.06332 
Loop time of 20.8127 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.151 ns/day, 5.781 hours/ns, 48.048 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.476     | 20.476     | 20.476     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058559   | 0.058559   | 0.058559   |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25837    | 0.25837    | 0.25837    |   0.0 |  1.24
Other   |            | 0.01944    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501316 ave 501316 max 501316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501316
Ave neighs/atom = 125.329
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 = 252.486773035373, Press = 3.26278444238532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13180.66    -13180.66   -13311.272   -13311.272    252.67804    252.67804    66162.709    66162.709    736.06332    736.06332 
   16000   -13180.876   -13180.876   -13310.872   -13310.872     251.4862     251.4862    66245.261    66245.261   -406.91903   -406.91903 
Loop time of 20.0545 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.308 ns/day, 5.571 hours/ns, 49.864 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.67      | 19.67      | 19.67      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059633   | 0.059633   | 0.059633   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28582    | 0.28582    | 0.28582    |   0.0 |  1.43
Other   |            | 0.03938    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502630 ave 502630 max 502630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502630
Ave neighs/atom = 125.657
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 = 252.624890056636, Press = 3.03669431529697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13180.876   -13180.876   -13310.872   -13310.872     251.4862     251.4862    66245.261    66245.261   -406.91903   -406.91903 
   17000   -13178.047   -13178.047   -13310.736   -13310.736    256.69508    256.69508    66256.741    66256.741   -357.10086   -357.10086 
Loop time of 21.7241 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.977 ns/day, 6.034 hours/ns, 46.032 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.989     | 20.989     | 20.989     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098863   | 0.098863   | 0.098863   |   0.0 |  0.46
Output  | 0.020112   | 0.020112   | 0.020112   |   0.0 |  0.09
Modify  | 0.5164     | 0.5164     | 0.5164     |   0.0 |  2.38
Other   |            | 0.0999     |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501216 ave 501216 max 501216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501216
Ave neighs/atom = 125.304
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 = 252.722321958762, Press = 0.387434433539133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13178.047   -13178.047   -13310.736   -13310.736    256.69508    256.69508    66256.741    66256.741   -357.10086   -357.10086 
   18000   -13180.111   -13180.111   -13310.927   -13310.927    253.07108    253.07108    66168.731    66168.731    666.07412    666.07412 
Loop time of 22.1676 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.898 ns/day, 6.158 hours/ns, 45.111 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.612     | 21.612     | 21.612     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14859    | 0.14859    | 0.14859    |   0.0 |  0.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37523    | 0.37523    | 0.37523    |   0.0 |  1.69
Other   |            | 0.03156    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501060 ave 501060 max 501060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501060
Ave neighs/atom = 125.265
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 = 252.855185650251, Press = 1.71974779554379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13180.111   -13180.111   -13310.927   -13310.927    253.07108    253.07108    66168.731    66168.731    666.07412    666.07412 
   19000   -13180.423   -13180.423   -13310.083   -13310.083    250.83464    250.83464    66282.724    66282.724    -591.0473    -591.0473 
Loop time of 20.4776 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.219 ns/day, 5.688 hours/ns, 48.834 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.084     | 20.084     | 20.084     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080191   | 0.080191   | 0.080191   |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29353    | 0.29353    | 0.29353    |   0.0 |  1.43
Other   |            | 0.01956    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502760 ave 502760 max 502760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502760
Ave neighs/atom = 125.69
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 = 252.857153629711, Press = 2.95555014509268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13180.423   -13180.423   -13310.083   -13310.083    250.83464    250.83464    66282.724    66282.724    -591.0473    -591.0473 
   20000   -13180.355   -13180.355   -13311.945   -13311.945    254.56835    254.56835    66289.922    66289.922   -787.19058   -787.19058 
Loop time of 19.5898 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.410 ns/day, 5.442 hours/ns, 51.047 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.077     | 19.077     | 19.077     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078496   | 0.078496   | 0.078496   |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35461    | 0.35461    | 0.35461    |   0.0 |  1.81
Other   |            | 0.07955    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500808 ave 500808 max 500808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500808
Ave neighs/atom = 125.202
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 = 252.879313088182, Press = -0.626797190815341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13180.355   -13180.355   -13311.945   -13311.945    254.56835    254.56835    66289.922    66289.922   -787.19058   -787.19058 
   21000   -13178.606   -13178.606   -13310.233   -13310.233    254.64086    254.64086    66036.533    66036.533    2438.2552    2438.2552 
Loop time of 21.8909 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.947 ns/day, 6.081 hours/ns, 45.681 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.466     | 21.466     | 21.466     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098911   | 0.098911   | 0.098911   |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26613    | 0.26613    | 0.26613    |   0.0 |  1.22
Other   |            | 0.05974    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501098 ave 501098 max 501098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501098
Ave neighs/atom = 125.275
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 = 252.776063131099, Press = 0.200220607913179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13178.606   -13178.606   -13310.233   -13310.233    254.64086    254.64086    66036.533    66036.533    2438.2552    2438.2552 
   22000   -13183.239   -13183.239   -13310.225   -13310.225      245.663      245.663    66204.528    66204.528    153.53349    153.53349 
Loop time of 21.9401 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.938 ns/day, 6.094 hours/ns, 45.579 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.497     | 21.497     | 21.497     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078596   | 0.078596   | 0.078596   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34475    | 0.34475    | 0.34475    |   0.0 |  1.57
Other   |            | 0.01948    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  504422 ave 504422 max 504422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 504422
Ave neighs/atom = 126.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.784091453667, Press = 3.21290942578144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13183.239   -13183.239   -13310.225   -13310.225      245.663      245.663    66204.528    66204.528    153.53349    153.53349 
   23000   -13179.374   -13179.374   -13310.573   -13310.573    253.81326    253.81326    66307.206    66307.206   -1038.8121   -1038.8121 
Loop time of 20.4883 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.217 ns/day, 5.691 hours/ns, 48.808 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.063     | 20.063     | 20.063     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058953   | 0.058953   | 0.058953   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32618    | 0.32618    | 0.32618    |   0.0 |  1.59
Other   |            | 0.03969    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501950 ave 501950 max 501950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501950
Ave neighs/atom = 125.487
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 = 252.779218709704, Press = 0.911712089881271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13179.374   -13179.374   -13310.573   -13310.573    253.81326    253.81326    66307.206    66307.206   -1038.8121   -1038.8121 
   24000   -13180.569   -13180.569   -13311.446   -13311.446    253.18986    253.18986    66193.343    66193.343    286.99841    286.99841 
Loop time of 21.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.112 ns/day, 5.837 hours/ns, 47.590 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    | 20.6       | 20.6       | 20.6       |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058628   | 0.058628   | 0.058628   |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29428    | 0.29428    | 0.29428    |   0.0 |  1.40
Other   |            | 0.05943    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500202 ave 500202 max 500202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500202
Ave neighs/atom = 125.05
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 = 252.834393668956, Press = 0.25067229819934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13180.569   -13180.569   -13311.446   -13311.446    253.18986    253.18986    66193.343    66193.343    286.99841    286.99841 
   25000   -13174.287   -13174.287   -13306.967   -13306.967    256.67752    256.67752     66212.42     66212.42    281.20091    281.20091 
Loop time of 21.0555 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.103 ns/day, 5.849 hours/ns, 47.494 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.528     | 20.528     | 20.528     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078657   | 0.078657   | 0.078657   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.428      | 0.428      | 0.428      |   0.0 |  2.03
Other   |            | 0.02063    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502368 ave 502368 max 502368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502368
Ave neighs/atom = 125.592
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 = 252.89730826354, Press = 1.46682112174519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13174.287   -13174.287   -13306.967   -13306.967    256.67752    256.67752     66212.42     66212.42    281.20091    281.20091 
   26000   -13179.351   -13179.351   -13311.016   -13311.016    254.71523    254.71523    66231.923    66231.923   -170.10255   -170.10255 
Loop time of 19.6379 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.400 ns/day, 5.455 hours/ns, 50.922 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.071     | 19.071     | 19.071     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078393   | 0.078393   | 0.078393   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42923    | 0.42923    | 0.42923    |   0.0 |  2.19
Other   |            | 0.05942    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501008 ave 501008 max 501008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501008
Ave neighs/atom = 125.252
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 = 252.92826880358, Press = 1.74525649330552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13179.351   -13179.351   -13311.016   -13311.016    254.71523    254.71523    66231.923    66231.923   -170.10255   -170.10255 
   27000   -13183.585   -13183.585   -13313.706   -13313.706     251.7286     251.7286    66257.004    66257.004   -529.79188   -529.79188 
Loop time of 18.5486 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.658 ns/day, 5.152 hours/ns, 53.912 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    | 18.215     | 18.215     | 18.215     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089612   | 0.089612   | 0.089612   |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20429    | 0.20429    | 0.20429    |   0.0 |  1.10
Other   |            | 0.03951    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501256 ave 501256 max 501256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501256
Ave neighs/atom = 125.314
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 = 252.911082733231, Press = -0.476455726503369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13183.585   -13183.585   -13313.706   -13313.706     251.7286     251.7286    66257.004    66257.004   -529.79188   -529.79188 
   28000   -13178.099   -13178.099   -13311.496   -13311.496    258.06591    258.06591    66104.669    66104.669    1562.9678    1562.9678 
Loop time of 17.5902 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.912 ns/day, 4.886 hours/ns, 56.850 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    | 17.138     | 17.138     | 17.138     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078088   | 0.078088   | 0.078088   |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33484    | 0.33484    | 0.33484    |   0.0 |  1.90
Other   |            | 0.03962    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501656 ave 501656 max 501656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501656
Ave neighs/atom = 125.414
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 = 252.860216242917, Press = 1.202159879942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13178.099   -13178.099   -13311.496   -13311.496    258.06591    258.06591    66104.669    66104.669    1562.9678    1562.9678 
   29000    -13178.99    -13178.99   -13312.299   -13312.299    257.89631    257.89631    66244.741    66244.741   -318.95322   -318.95322 
Loop time of 18.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.706 ns/day, 5.100 hours/ns, 54.463 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    | 17.898     | 17.898     | 17.898     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13896    | 0.13896    | 0.13896    |   0.0 |  0.76
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28421    | 0.28421    | 0.28421    |   0.0 |  1.55
Other   |            | 0.03953    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  503914 ave 503914 max 503914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 503914
Ave neighs/atom = 125.978
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 = 252.841571830786, Press = 1.93576850260421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -13178.99    -13178.99   -13312.299   -13312.299    257.89631    257.89631    66244.741    66244.741   -318.95322   -318.95322 
   30000   -13177.551   -13177.551   -13307.997   -13307.997    252.35826    252.35826    66274.627    66274.627   -389.77019   -389.77019 
Loop time of 17.3777 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.972 ns/day, 4.827 hours/ns, 57.545 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.792     | 16.792     | 16.792     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077957   | 0.077957   | 0.077957   |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44779    | 0.44779    | 0.44779    |   0.0 |  2.58
Other   |            | 0.05967    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502378 ave 502378 max 502378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502378
Ave neighs/atom = 125.594
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 = 252.921159436385, Press = 0.417189206748438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13177.551   -13177.551   -13307.997   -13307.997    252.35826    252.35826    66274.627    66274.627   -389.77019   -389.77019 
   31000   -13178.809   -13178.809   -13310.184   -13310.184    254.15359    254.15359    66186.983    66186.983    579.51489    579.51489 
Loop time of 16.6634 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.185 ns/day, 4.629 hours/ns, 60.012 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.232     | 16.232     | 16.232     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057854   | 0.057854   | 0.057854   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35395    | 0.35395    | 0.35395    |   0.0 |  2.12
Other   |            | 0.01936    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500678 ave 500678 max 500678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500678
Ave neighs/atom = 125.169
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 = 252.938173646409, Press = 0.847566739593876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13178.809   -13178.809   -13310.184   -13310.184    254.15359    254.15359    66186.983    66186.983    579.51489    579.51489 
   32000   -13187.911   -13187.911   -13313.833   -13313.833    243.60428    243.60428    66193.784    66193.784    139.86968    139.86968 
Loop time of 17.4071 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.963 ns/day, 4.835 hours/ns, 57.448 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.935     | 16.935     | 16.935     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069209   | 0.069209   | 0.069209   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36299    | 0.36299    | 0.36299    |   0.0 |  2.09
Other   |            | 0.03966    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502840 ave 502840 max 502840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502840
Ave neighs/atom = 125.71
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 = 252.943209828332, Press = 1.09943479353489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13187.911   -13187.911   -13313.833   -13313.833    243.60428    243.60428    66193.784    66193.784    139.86968    139.86968 
   33000   -13179.215   -13179.215   -13309.182   -13309.182    251.43075    251.43075    66259.692    66259.692   -257.52851   -257.52851 
Loop time of 16.2661 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.312 ns/day, 4.518 hours/ns, 61.477 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.963     | 15.963     | 15.963     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038091   | 0.038091   | 0.038091   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22515    | 0.22515    | 0.22515    |   0.0 |  1.38
Other   |            | 0.03944    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  503018 ave 503018 max 503018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 503018
Ave neighs/atom = 125.754
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 = 252.884523413132, Press = 0.501889941686332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13179.215   -13179.215   -13309.182   -13309.182    251.43075    251.43075    66259.692    66259.692   -257.52851   -257.52851 
   34000   -13181.119   -13181.119   -13312.471   -13312.471     254.1094     254.1094    66185.264    66185.264    355.69268    355.69268 
Loop time of 15.5602 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.553 ns/day, 4.322 hours/ns, 64.267 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.275     | 15.275     | 15.275     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038044   | 0.038044   | 0.038044   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20734    | 0.20734    | 0.20734    |   0.0 |  1.33
Other   |            | 0.03938    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500836 ave 500836 max 500836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500836
Ave neighs/atom = 125.209
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 = 252.889302456272, Press = 0.568767302946398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13181.119   -13181.119   -13312.471   -13312.471     254.1094     254.1094    66185.264    66185.264    355.69268    355.69268 
   35000   -13175.756   -13175.756   -13309.998   -13309.998    259.70159    259.70159      66237.5      66237.5   -82.721018   -82.721018 
Loop time of 17.2193 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.018 ns/day, 4.783 hours/ns, 58.075 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.785     | 16.785     | 16.785     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038102   | 0.038102   | 0.038102   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33636    | 0.33636    | 0.33636    |   0.0 |  1.95
Other   |            | 0.0594     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  503064 ave 503064 max 503064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 503064
Ave neighs/atom = 125.766
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 = 252.939400356884, Press = 1.67337263030229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13175.756   -13175.756   -13309.998   -13309.998    259.70159    259.70159      66237.5      66237.5   -82.721018   -82.721018 
   36000   -13180.109   -13180.109   -13311.226   -13311.226    253.65422    253.65422    66356.769    66356.769   -1535.9184   -1535.9184 
Loop time of 20.2294 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.271 ns/day, 5.619 hours/ns, 49.433 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.734     | 19.734     | 19.734     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1588     | 0.1588     | 0.1588     |   0.0 |  0.79
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31704    | 0.31704    | 0.31704    |   0.0 |  1.57
Other   |            | 0.01972    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501502 ave 501502 max 501502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501502
Ave neighs/atom = 125.376
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 = 252.964544022228, Press = 0.263976285986758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13180.109   -13180.109   -13311.226   -13311.226    253.65422    253.65422    66356.769    66356.769   -1535.9184   -1535.9184 
   37000    -13175.96    -13175.96   -13307.459   -13307.459    254.39364    254.39364    66174.204    66174.204    782.18719    782.18719 
Loop time of 26.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.606     | 25.606     | 25.606     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099031   | 0.099031   | 0.099031   |   0.0 |  0.38
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36906    | 0.36906    | 0.36906    |   0.0 |  1.41
Other   |            | 0.04017    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500316 ave 500316 max 500316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500316
Ave neighs/atom = 125.079
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 = 253.02151643466, Press = 0.245761440413853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -13175.96    -13175.96   -13307.459   -13307.459    254.39364    254.39364    66174.204    66174.204    782.18719    782.18719 
   38000   -13178.891   -13178.891   -13309.472   -13309.472    252.61767    252.61767    66205.315    66205.315    379.92599    379.92599 
Loop time of 28.0624 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.079 ns/day, 7.795 hours/ns, 35.635 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.491     | 27.491     | 27.491     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11955    | 0.11955    | 0.11955    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39137    | 0.39137    | 0.39137    |   0.0 |  1.39
Other   |            | 0.06014    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  502066 ave 502066 max 502066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502066
Ave neighs/atom = 125.516
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 = 253.017619487738, Press = 1.54319789267833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13178.891   -13178.891   -13309.472   -13309.472    252.61767    252.61767    66205.315    66205.315    379.92599    379.92599 
   39000   -13182.533   -13182.533   -13311.009   -13311.009    248.54398    248.54398    66300.007    66300.007   -870.16247   -870.16247 
Loop time of 27.6094 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.129 ns/day, 7.669 hours/ns, 36.220 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.982     | 26.982     | 26.982     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11921    | 0.11921    | 0.11921    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42806    | 0.42806    | 0.42806    |   0.0 |  1.55
Other   |            | 0.08002    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  501870 ave 501870 max 501870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501870
Ave neighs/atom = 125.468
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 = 253.038534462724, Press = 0.677864580771235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13182.533   -13182.533   -13311.009   -13311.009    248.54398    248.54398    66300.007    66300.007   -870.16247   -870.16247 
   40000   -13178.444   -13178.444   -13311.258   -13311.258    256.93852    256.93852    66198.136    66198.136    347.71724    347.71724 
Loop time of 30.4467 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.838 ns/day, 8.457 hours/ns, 32.844 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.793     | 29.793     | 29.793     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1595     | 0.1595     | 0.1595     |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42943    | 0.42943    | 0.42943    |   0.0 |  1.41
Other   |            | 0.06426    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  500972 ave 500972 max 500972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500972
Ave neighs/atom = 125.243
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66227.6557956116

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0