# 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 4.045259781181812*${_u_distance}
variable latticeconst_converted equal 4.045259781181812*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04525978118181
Lattice spacing in x,y,z = 4.04526 4.04526 4.04526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4526 40.4526 40.4526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 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_MendelevKramerBecker_2008_Al__MO_106969701023_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 66197.1435825372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*1*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66197.1435825372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66197.1435825372 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13480.757   -13480.757   -13642.628   -13642.628       313.15       313.15    66197.144    66197.144    2611.8572    2611.8572 
    1000   -13306.917   -13306.917   -13476.331   -13476.331    327.74235    327.74235    67586.068    67586.068    1095.5809    1095.5809 
Loop time of 44.8261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.452 hours/ns, 22.308 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.948     | 43.948     | 43.948     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14244    | 0.14244    | 0.14244    |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.69434    | 0.69434    | 0.69434    |   0.0 |  1.55
Other   |            | 0.04142    |            |       |  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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13306.917   -13306.917   -13476.331   -13476.331    327.74235    327.74235    67586.068    67586.068    1095.5809    1095.5809 
    2000   -13322.604   -13322.604   -13476.747   -13476.747    298.19851    298.19851    67555.386    67555.386    1284.2698    1284.2698 
Loop time of 46.7782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.847 ns/day, 12.994 hours/ns, 21.377 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.107     | 46.107     | 46.107     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21293    | 0.21293    | 0.21293    |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.39605    | 0.39605    | 0.39605    |   0.0 |  0.85
Other   |            | 0.06173    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  582158 ave 582158 max 582158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582158
Ave neighs/atom = 145.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13322.604   -13322.604   -13476.747   -13476.747    298.19851    298.19851    67555.386    67555.386    1284.2698    1284.2698 
    3000    -13316.91    -13316.91   -13482.331   -13482.331    320.01769    320.01769    67638.627    67638.627   -40.701004   -40.701004 
Loop time of 48.1404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.795 ns/day, 13.372 hours/ns, 20.773 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.493     | 47.493     | 47.493     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15318    | 0.15318    | 0.15318    |   0.0 |  0.32
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44237    | 0.44237    | 0.44237    |   0.0 |  0.92
Other   |            | 0.05171    |            |       |  0.11

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:  583612 ave 583612 max 583612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583612
Ave neighs/atom = 145.903
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13316.91    -13316.91   -13482.331   -13482.331    320.01769    320.01769    67638.627    67638.627   -40.701004   -40.701004 
    4000   -13317.992   -13317.992   -13478.763   -13478.763    311.02139    311.02139      67669.8      67669.8   -154.46576   -154.46576 
Loop time of 49.9776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.729 ns/day, 13.883 hours/ns, 20.009 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.795     | 48.795     | 48.795     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2833     | 0.2833     | 0.2833     |   0.0 |  0.57
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.80695    | 0.80695    | 0.80695    |   0.0 |  1.61
Other   |            | 0.09219    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  581718 ave 581718 max 581718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581718
Ave neighs/atom = 145.429
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13317.992   -13317.992   -13478.763   -13478.763    311.02139    311.02139      67669.8      67669.8   -154.46576   -154.46576 
    5000   -13318.928   -13318.928   -13483.955   -13483.955    319.25531    319.25531    67678.543    67678.543   -522.70255   -522.70255 
Loop time of 46.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.845 ns/day, 13.006 hours/ns, 21.358 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.948     | 45.948     | 45.948     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19382    | 0.19382    | 0.19382    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.58609    | 0.58609    | 0.58609    |   0.0 |  1.25
Other   |            | 0.09208    |            |       |  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:  581712 ave 581712 max 581712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581712
Ave neighs/atom = 145.428
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 = 316.08552187576, Press = -153.492462009954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13318.928   -13318.928   -13483.955   -13483.955    319.25531    319.25531    67678.543    67678.543   -522.70255   -522.70255 
    6000   -13315.891   -13315.891   -13479.298   -13479.298     316.1219     316.1219    67639.378    67639.378    243.21397    243.21397 
Loop time of 48.0446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.798 ns/day, 13.346 hours/ns, 20.814 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.147     | 47.147     | 47.147     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.7118     | 0.7118     | 0.7118     |   0.0 |  1.48
Other   |            | 0.0229     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581288 ave 581288 max 581288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581288
Ave neighs/atom = 145.322
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.672441039908, Press = -39.0522222001392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13315.891   -13315.891   -13479.298   -13479.298     316.1219     316.1219    67639.378    67639.378    243.21397    243.21397 
    7000   -13319.387   -13319.387   -13481.115   -13481.115     312.8745     312.8745    67585.039    67585.039    772.10028    772.10028 
Loop time of 48.5952 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.499 hours/ns, 20.578 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.624     | 47.624     | 47.624     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13291    | 0.13291    | 0.13291    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.73606    | 0.73606    | 0.73606    |   0.0 |  1.51
Other   |            | 0.1018     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581670 ave 581670 max 581670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581670
Ave neighs/atom = 145.417
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.099543472787, Press = -22.64688254864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13319.387   -13319.387   -13481.115   -13481.115     312.8745     312.8745    67585.039    67585.039    772.10028    772.10028 
    8000   -13315.865   -13315.865   -13478.302   -13478.302    314.24626    314.24626     67625.51     67625.51    465.33894    465.33894 
Loop time of 47.8439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.806 ns/day, 13.290 hours/ns, 20.901 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.933     | 46.933     | 46.933     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10981    | 0.10981    | 0.10981    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.6985     | 0.6985     | 0.6985     |   0.0 |  1.46
Other   |            | 0.1025     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  582364 ave 582364 max 582364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582364
Ave neighs/atom = 145.591
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.013183400734, Press = -8.03704822656716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13315.865   -13315.865   -13478.302   -13478.302    314.24626    314.24626     67625.51     67625.51    465.33894    465.33894 
    9000   -13319.352   -13319.352   -13480.889   -13480.889    312.50537    312.50537    67648.913    67648.913   -102.93496   -102.93496 
Loop time of 45.2231 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.562 hours/ns, 22.113 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.487     | 44.487     | 44.487     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082699   | 0.082699   | 0.082699   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55138    | 0.55138    | 0.55138    |   0.0 |  1.22
Other   |            | 0.1017     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582478 ave 582478 max 582478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582478
Ave neighs/atom = 145.619
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.310971397175, Press = -4.43414681108707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13319.352   -13319.352   -13480.889   -13480.889    312.50537    312.50537    67648.913    67648.913   -102.93496   -102.93496 
   10000   -13319.321   -13319.321   -13479.929   -13479.929    310.70785    310.70785    67717.438    67717.438   -902.56214   -902.56214 
Loop time of 43.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.117 hours/ns, 22.924 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.884     | 42.884     | 42.884     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10507    | 0.10507    | 0.10507    |   0.0 |  0.24
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.57154    | 0.57154    | 0.57154    |   0.0 |  1.31
Other   |            | 0.06178    |            |       |  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:  581558 ave 581558 max 581558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581558
Ave neighs/atom = 145.389
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.494324390878, Press = -5.76802719567494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13319.321   -13319.321   -13479.929   -13479.929    310.70785    310.70785    67717.438    67717.438   -902.56214   -902.56214 
   11000   -13315.434   -13315.434   -13478.177   -13478.177    314.83754    314.83754     67742.86     67742.86   -1027.1257   -1027.1257 
Loop time of 41.1009 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.102 ns/day, 11.417 hours/ns, 24.330 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.374     | 40.374     | 40.374     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22455    | 0.22455    | 0.22455    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47934    | 0.47934    | 0.47934    |   0.0 |  1.17
Other   |            | 0.0231     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  581318 ave 581318 max 581318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581318
Ave neighs/atom = 145.329
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 = 313.568849106529, Press = -6.40643164877845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13315.434   -13315.434   -13478.177   -13478.177    314.83754    314.83754     67742.86     67742.86   -1027.1257   -1027.1257 
   12000   -13317.546   -13317.546   -13478.576   -13478.576     311.5239     311.5239     67690.14     67690.14    -435.1947    -435.1947 
Loop time of 41.2155 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.096 ns/day, 11.449 hours/ns, 24.263 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.357     | 40.357     | 40.357     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.65261    | 0.65261    | 0.65261    |   0.0 |  1.58
Other   |            | 0.07208    |            |       |  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:  581084 ave 581084 max 581084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581084
Ave neighs/atom = 145.271
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.508611973166, Press = -4.79639080551401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13317.546   -13317.546   -13478.576   -13478.576     311.5239     311.5239     67690.14     67690.14    -435.1947    -435.1947 
   13000   -13324.045   -13324.045   -13487.092   -13487.092    315.42472    315.42472    67664.202    67664.202   -721.34279   -721.34279 
Loop time of 41.4686 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.084 ns/day, 11.519 hours/ns, 24.115 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    | 40.821     | 40.821     | 40.821     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10334    | 0.10334    | 0.10334    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50199    | 0.50199    | 0.50199    |   0.0 |  1.21
Other   |            | 0.04192    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  581562 ave 581562 max 581562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581562
Ave neighs/atom = 145.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.312374570389, Press = -3.98935366446895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13324.045   -13324.045   -13487.092   -13487.092    315.42472    315.42472    67664.202    67664.202   -721.34279   -721.34279 
   14000   -13315.728   -13315.728   -13478.793   -13478.793    315.45974    315.45974    67673.267    67673.267   -141.94162   -141.94162 
Loop time of 41.6973 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.583 hours/ns, 23.982 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.09      | 41.09      | 41.09      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11309    | 0.11309    | 0.11309    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47256    | 0.47256    | 0.47256    |   0.0 |  1.13
Other   |            | 0.02208    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  580946 ave 580946 max 580946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580946
Ave neighs/atom = 145.237
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 = 313.192327841476, Press = -5.98401076338578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13315.728   -13315.728   -13478.793   -13478.793    315.45974    315.45974    67673.267    67673.267   -141.94162   -141.94162 
   15000   -13316.902   -13316.902   -13478.724   -13478.724    313.05532    313.05532    67715.434    67715.434   -711.13619   -711.13619 
Loop time of 38.5813 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.239 ns/day, 10.717 hours/ns, 25.919 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.936     | 37.936     | 37.936     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17339    | 0.17339    | 0.17339    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41007    | 0.41007    | 0.41007    |   0.0 |  1.06
Other   |            | 0.06188    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  581616 ave 581616 max 581616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581616
Ave neighs/atom = 145.404
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.116272306583, Press = -3.8518057612164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13316.902   -13316.902   -13478.724   -13478.724    313.05532    313.05532    67715.434    67715.434   -711.13619   -711.13619 
   16000   -13314.798   -13314.798   -13476.993   -13476.993    313.77673    313.77673    67758.103    67758.103   -1203.7481   -1203.7481 
Loop time of 45.1248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.915 ns/day, 12.535 hours/ns, 22.161 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.984     | 43.984     | 43.984     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23459    | 0.23459    | 0.23459    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.8142     | 0.8142     | 0.8142     |   0.0 |  1.80
Other   |            | 0.09221    |            |       |  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:  581122 ave 581122 max 581122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581122
Ave neighs/atom = 145.28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.399058566942, Press = -4.17871332302664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13314.798   -13314.798   -13476.993   -13476.993    313.77673    313.77673    67758.103    67758.103   -1203.7481   -1203.7481 
   17000   -13321.478   -13321.478   -13482.369   -13482.369     311.2553     311.2553    67716.923    67716.923   -1111.3328   -1111.3328 
Loop time of 42.0041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.057 ns/day, 11.668 hours/ns, 23.807 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.246     | 41.246     | 41.246     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20375    | 0.20375    | 0.20375    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53198    | 0.53198    | 0.53198    |   0.0 |  1.27
Other   |            | 0.02203    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580860 ave 580860 max 580860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580860
Ave neighs/atom = 145.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.416918250565, Press = -1.25911823721974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13321.478   -13321.478   -13482.369   -13482.369     311.2553     311.2553    67716.923    67716.923   -1111.3328   -1111.3328 
   18000   -13314.883   -13314.883   -13476.138   -13476.138    311.95874    311.95874    67704.174    67704.174   -499.18444   -499.18444 
Loop time of 44.4246 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.945 ns/day, 12.340 hours/ns, 22.510 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.605     | 43.605     | 43.605     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13357    | 0.13357    | 0.13357    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61348    | 0.61348    | 0.61348    |   0.0 |  1.38
Other   |            | 0.07201    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  580590 ave 580590 max 580590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580590
Ave neighs/atom = 145.148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.4734599117, Press = 0.388775464005102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13314.883   -13314.883   -13476.138   -13476.138    311.95874    311.95874    67704.174    67704.174   -499.18444   -499.18444 
   19000   -13316.499   -13316.499   -13477.474   -13477.474    311.41836    311.41836    67705.477    67705.477    -427.0727    -427.0727 
Loop time of 40.9954 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.108 ns/day, 11.388 hours/ns, 24.393 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.263     | 40.263     | 40.263     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19331    | 0.19331    | 0.19331    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49704    | 0.49704    | 0.49704    |   0.0 |  1.21
Other   |            | 0.04176    |            |       |  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:  581298 ave 581298 max 581298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581298
Ave neighs/atom = 145.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.362765656564, Press = 0.233836841554229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13316.499   -13316.499   -13477.474   -13477.474    311.41836    311.41836    67705.477    67705.477    -427.0727    -427.0727 
   20000   -13319.472   -13319.472   -13477.649   -13477.649    306.00433    306.00433    67702.432    67702.432   -484.78736   -484.78736 
Loop time of 42.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.052 ns/day, 11.693 hours/ns, 23.755 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.231     | 41.231     | 41.231     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2127     | 0.2127     | 0.2127     |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59007    | 0.59007    | 0.59007    |   0.0 |  1.40
Other   |            | 0.06231    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  581456 ave 581456 max 581456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581456
Ave neighs/atom = 145.364
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.283142522855, Press = -0.483630127758146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13319.472   -13319.472   -13477.649   -13477.649    306.00433    306.00433    67702.432    67702.432   -484.78736   -484.78736 
   21000   -13317.056   -13317.056   -13479.894   -13479.894    315.02217    315.02217    67714.322    67714.322   -720.02885   -720.02885 
Loop time of 40.2573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.146 ns/day, 11.183 hours/ns, 24.840 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.347     | 39.347     | 39.347     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19361    | 0.19361    | 0.19361    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.67423    | 0.67423    | 0.67423    |   0.0 |  1.67
Other   |            | 0.04212    |            |       |  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:  581438 ave 581438 max 581438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581438
Ave neighs/atom = 145.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67650.8888197682

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0