# 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 4.045270472764969*${_u_distance}
variable latticeconst_converted equal 4.045270472764969*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04527047276497
Lattice spacing in x,y,z = 4.04527 4.04527 4.04527
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4527 40.4527 40.4527)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000472069 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_MendelevAstaRahman_2009_AlMg__MO_658278549784_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 66197.6684591887    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.6684591887/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.6684591887/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.6684591887/(1*1*${_u_distance})
variable      V0_metal equal 66197.6684591887/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66197.6684591887*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66197.6684591887 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 = 9.5
  ghost atom cutoff = 9.5
  binsize = 4.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 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    66197.668    66197.668    2611.8221    2611.8221 
    1000   -13306.918   -13306.918   -13476.331   -13476.331    327.74126    327.74126    67586.033    67586.033    1096.0311    1096.0311 
Loop time of 54.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.576 ns/day, 15.224 hours/ns, 18.247 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.906     | 53.906     | 53.906     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21221    | 0.21221    | 0.21221    |   0.0 |  0.39
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.57504    | 0.57504    | 0.57504    |   0.0 |  1.05
Other   |            | 0.1121     |            |       |  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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13306.918   -13306.918   -13476.331   -13476.331    327.74126    327.74126    67586.033    67586.033    1096.0311    1096.0311 
    2000   -13322.604   -13322.604   -13476.746   -13476.746    298.19885    298.19885     67555.38     67555.38     1284.354     1284.354 
Loop time of 59.2173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.449 hours/ns, 16.887 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    | 58.405     | 58.405     | 58.405     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14252    | 0.14252    | 0.14252    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.56806    | 0.56806    | 0.56806    |   0.0 |  0.96
Other   |            | 0.1021     |            |       |  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:  833290 ave 833290 max 833290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 833290
Ave neighs/atom = 208.322
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 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   -13476.746   -13476.746    298.19885    298.19885     67555.38     67555.38     1284.354     1284.354 
    3000   -13316.911   -13316.911   -13482.332   -13482.332    320.01823    320.01823    67638.623    67638.623   -40.684292   -40.684292 
Loop time of 63.5668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.657 hours/ns, 15.731 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.716     | 62.716     | 62.716     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21343    | 0.21343    | 0.21343    |   0.0 |  0.34
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61555    | 0.61555    | 0.61555    |   0.0 |  0.97
Other   |            | 0.02168    |            |       |  0.03

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:  833764 ave 833764 max 833764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 833764
Ave neighs/atom = 208.441
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13316.911   -13316.911   -13482.332   -13482.332    320.01823    320.01823    67638.623    67638.623   -40.684292   -40.684292 
    4000   -13317.992   -13317.992   -13478.762   -13478.762    311.02161    311.02161    67669.803    67669.803   -154.48368   -154.48368 
Loop time of 65.9629 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.323 hours/ns, 15.160 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.983     | 64.983     | 64.983     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22284    | 0.22284    | 0.22284    |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.65518    | 0.65518    | 0.65518    |   0.0 |  0.99
Other   |            | 0.1019     |            |       |  0.15

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:  832614 ave 832614 max 832614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832614
Ave neighs/atom = 208.154
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) = 7.004 | 7.004 | 7.004 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   -13478.762   -13478.762    311.02161    311.02161    67669.803    67669.803   -154.48368   -154.48368 
    5000   -13318.928   -13318.928   -13483.954   -13483.954    319.25494    319.25494    67678.543    67678.543    -522.6344    -522.6344 
Loop time of 67.9384 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.272 ns/day, 18.872 hours/ns, 14.719 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.216     | 67.216     | 67.216     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15421    | 0.15421    | 0.15421    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54676    | 0.54676    | 0.54676    |   0.0 |  0.80
Other   |            | 0.02183    |            |       |  0.03

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:  832372 ave 832372 max 832372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832372
Ave neighs/atom = 208.093
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 = 316.085448548248, Press = -153.668051076382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 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   -13483.954   -13483.954    319.25494    319.25494    67678.543    67678.543    -522.6344    -522.6344 
    6000   -13315.891   -13315.891   -13479.298   -13479.298    316.12082    316.12082    67639.364    67639.364    243.41416    243.41416 
Loop time of 66.0615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.350 hours/ns, 15.137 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    | 64.992     | 64.992     | 64.992     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18391    | 0.18391    | 0.18391    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.77332    | 0.77332    | 0.77332    |   0.0 |  1.17
Other   |            | 0.1119     |            |       |  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:  832046 ave 832046 max 832046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832046
Ave neighs/atom = 208.012
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 = 312.672462424558, Press = -39.0713770028791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 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    316.12082    316.12082    67639.364    67639.364    243.41416    243.41416 
    7000   -13319.387   -13319.387   -13481.116   -13481.116    312.87584    312.87584    67585.035    67585.035    772.11354    772.11354 
Loop time of 65.7036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.002     | 65.002     | 65.002     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51727    | 0.51727    | 0.51727    |   0.0 |  0.79
Other   |            | 0.05142    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  832686 ave 832686 max 832686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832686
Ave neighs/atom = 208.172
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 = 313.099524243552, Press = -22.6503675052069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 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   -13481.116   -13481.116    312.87584    312.87584    67585.035    67585.035    772.11354    772.11354 
    8000   -13315.863   -13315.863   -13478.301   -13478.301    314.24699    314.24699    67625.513    67625.513    465.44981    465.44981 
Loop time of 63.4809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.634 hours/ns, 15.753 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.768     | 62.768     | 62.768     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12308    | 0.12308    | 0.12308    |   0.0 |  0.19
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.56822    | 0.56822    | 0.56822    |   0.0 |  0.90
Other   |            | 0.02169    |            |       |  0.03

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:  833052 ave 833052 max 833052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 833052
Ave neighs/atom = 208.263
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 = 313.013241773879, Press = -8.04057158038357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13315.863   -13315.863   -13478.301   -13478.301    314.24699    314.24699    67625.513    67625.513    465.44981    465.44981 
    9000    -13319.35    -13319.35   -13480.887   -13480.887    312.50432    312.50432    67648.883    67648.883    -102.4141    -102.4141 
Loop time of 60.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.870 hours/ns, 16.466 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.986     | 59.986     | 59.986     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083248   | 0.083248   | 0.083248   |   0.0 |  0.14
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.59152    | 0.59152    | 0.59152    |   0.0 |  0.97
Other   |            | 0.06947    |            |       |  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:  832778 ave 832778 max 832778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832778
Ave neighs/atom = 208.195
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 = 313.311436752724, Press = -4.42402596311032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13319.35    -13319.35   -13480.887   -13480.887    312.50432    312.50432    67648.883    67648.883    -102.4141    -102.4141 
   10000   -13319.259   -13319.259   -13479.896   -13479.896    310.76283    310.76283    67717.677    67717.677   -902.41921   -902.41921 
Loop time of 58.8744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.468 ns/day, 16.354 hours/ns, 16.985 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.153     | 58.153     | 58.153     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10285    | 0.10285    | 0.10285    |   0.0 |  0.17
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.52714    | 0.52714    | 0.52714    |   0.0 |  0.90
Other   |            | 0.09179    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  832620 ave 832620 max 832620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832620
Ave neighs/atom = 208.155
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 = 313.49658761469, Press = -5.75933547169421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13319.259   -13319.259   -13479.896   -13479.896    310.76283    310.76283    67717.677    67717.677   -902.41921   -902.41921 
   11000   -13315.414   -13315.414   -13478.179   -13478.179    314.87861    314.87861    67741.253    67741.253   -1006.7508   -1006.7508 
Loop time of 59.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.462 ns/day, 16.411 hours/ns, 16.927 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.34      | 58.34      | 58.34      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13378    | 0.13378    | 0.13378    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53292    | 0.53292    | 0.53292    |   0.0 |  0.90
Other   |            | 0.07176    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  831768 ave 831768 max 831768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831768
Ave neighs/atom = 207.942
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 = 313.569206517111, Press = -6.50370695567781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13315.414   -13315.414   -13478.179   -13478.179    314.87861    314.87861    67741.253    67741.253   -1006.7508   -1006.7508 
   12000   -13317.503   -13317.503   -13478.558   -13478.558    311.57102    311.57102    67690.447    67690.447   -436.99548   -436.99548 
Loop time of 56.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.683 hours/ns, 17.712 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    | 55.713     | 55.713     | 55.713     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57218    | 0.57218    | 0.57218    |   0.0 |  1.01
Other   |            | 0.02156    |            |       |  0.04

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:  831422 ave 831422 max 831422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831422
Ave neighs/atom = 207.856
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 = 313.515654904413, Press = -4.853751248121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13317.503   -13317.503   -13478.558   -13478.558    311.57102    311.57102    67690.447    67690.447   -436.99548   -436.99548 
   13000   -13323.901   -13323.901   -13486.998   -13486.998    315.52165    315.52165    67667.595    67667.595   -754.72846   -754.72846 
Loop time of 57.0122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.515 ns/day, 15.837 hours/ns, 17.540 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    | 56.223     | 56.223     | 56.223     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20474    | 0.20474    | 0.20474    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50221    | 0.50221    | 0.50221    |   0.0 |  0.88
Other   |            | 0.08218    |            |       |  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:  832144 ave 832144 max 832144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832144
Ave neighs/atom = 208.036
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 = 313.307722667782, Press = -3.98678558424673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13323.901   -13323.901   -13486.998   -13486.998    315.52165    315.52165    67667.595    67667.595   -754.72846   -754.72846 
   14000    -13315.95    -13315.95   -13478.895   -13478.895    315.22761    315.22761    67675.912    67675.912   -185.71459   -185.71459 
Loop time of 59.4888 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.452 ns/day, 16.525 hours/ns, 16.810 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.736     | 58.736     | 58.736     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17452    | 0.17452    | 0.17452    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45641    | 0.45641    | 0.45641    |   0.0 |  0.77
Other   |            | 0.1222     |            |       |  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:  832078 ave 832078 max 832078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832078
Ave neighs/atom = 208.019
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 = 313.189023426324, Press = -5.84652144956169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13315.95    -13315.95   -13478.895   -13478.895    315.22761    315.22761    67675.912    67675.912   -185.71459   -185.71459 
   15000    -13317.69    -13317.69   -13479.029   -13479.029    312.12186    312.12186     67719.68     67719.68   -797.80676   -797.80676 
Loop time of 57.3736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.506 ns/day, 15.937 hours/ns, 17.430 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    | 56.731     | 56.731     | 56.731     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17876    | 0.17876    | 0.17876    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42198    | 0.42198    | 0.42198    |   0.0 |  0.74
Other   |            | 0.04172    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  832272 ave 832272 max 832272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832272
Ave neighs/atom = 208.068
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 = 313.099134212004, Press = -3.80088858208672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13317.69    -13317.69   -13479.029   -13479.029    312.12186    312.12186     67719.68     67719.68   -797.80676   -797.80676 
   16000   -13317.669   -13317.669   -13478.358   -13478.358    310.86339    310.86339    67761.208    67761.208   -1383.4784   -1383.4784 
Loop time of 56.9453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.517 ns/day, 15.818 hours/ns, 17.561 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    | 56.146     | 56.146     | 56.146     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09357    | 0.09357    | 0.09357    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60359    | 0.60359    | 0.60359    |   0.0 |  1.06
Other   |            | 0.1018     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  831814 ave 831814 max 831814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831814
Ave neighs/atom = 207.953
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 = 313.090251317524, Press = -4.1460350710401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13317.669   -13317.669   -13478.358   -13478.358    310.86339    310.86339    67761.208    67761.208   -1383.4784   -1383.4784 
   17000   -13312.082   -13312.082   -13477.391   -13477.391    319.80156    319.80156    67759.721    67759.721   -1156.4803   -1156.4803 
Loop time of 55.9819 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.543 ns/day, 15.551 hours/ns, 17.863 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.301     | 55.301     | 55.301     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13388    | 0.13388    | 0.13388    |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.48542    | 0.48542    | 0.48542    |   0.0 |  0.87
Other   |            | 0.0618     |            |       |  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:  831232 ave 831232 max 831232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831232
Ave neighs/atom = 207.808
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 = 313.181697829582, Press = -0.576801898688572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13312.082   -13312.082   -13477.391   -13477.391    319.80156    319.80156    67759.721    67759.721   -1156.4803   -1156.4803 
   18000   -13321.004   -13321.004   -13479.328   -13479.328    306.28896    306.28896    67693.011    67693.011   -672.55265   -672.55265 
Loop time of 48.9127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.766 ns/day, 13.587 hours/ns, 20.445 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.441     | 48.441     | 48.441     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11646    | 0.11646    | 0.11646    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31335    | 0.31335    | 0.31335    |   0.0 |  0.64
Other   |            | 0.04206    |            |       |  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:  831206 ave 831206 max 831206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831206
Ave neighs/atom = 207.802
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.278278115521, Press = 0.879276013083198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13321.004   -13321.004   -13479.328   -13479.328    306.28896    306.28896    67693.011    67693.011   -672.55265   -672.55265 
   19000    -13315.38    -13315.38   -13476.981   -13476.981    312.62838    312.62838     67718.91     67718.91   -542.40551   -542.40551 
Loop time of 48.5748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.493 hours/ns, 20.587 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.139     | 48.139     | 48.139     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083338   | 0.083338   | 0.083338   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33095    | 0.33095    | 0.33095    |   0.0 |  0.68
Other   |            | 0.02162    |            |       |  0.04

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:  831840 ave 831840 max 831840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831840
Ave neighs/atom = 207.96
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 = 313.378769407211, Press = 1.06895526287696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13315.38    -13315.38   -13476.981   -13476.981    312.62838    312.62838     67718.91     67718.91   -542.40551   -542.40551 
   20000   -13320.962   -13320.962   -13478.482   -13478.482    304.73371    304.73371    67708.572    67708.572   -650.41505   -650.41505 
Loop time of 44.4089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.336 hours/ns, 22.518 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.861     | 43.861     | 43.861     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14461    | 0.14461    | 0.14461    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38114    | 0.38114    | 0.38114    |   0.0 |  0.86
Other   |            | 0.02163    |            |       |  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:  831746 ave 831746 max 831746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831746
Ave neighs/atom = 207.936
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 = 313.362890371323, Press = 1.02195653104232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13320.962   -13320.962   -13478.482   -13478.482    304.73371    304.73371    67708.572    67708.572   -650.41505   -650.41505 
   21000   -13315.593   -13315.593   -13479.005   -13479.005    316.13133    316.13133    67699.578    67699.578   -456.37159   -456.37159 
Loop time of 43.9939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.964 ns/day, 12.221 hours/ns, 22.730 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.327     | 43.327     | 43.327     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17347    | 0.17347    | 0.17347    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41146    | 0.41146    | 0.41146    |   0.0 |  0.94
Other   |            | 0.08193    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  831860 ave 831860 max 831860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 831860
Ave neighs/atom = 207.965
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 = 313.229474620121, Press = 1.57246506675796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13315.593   -13315.593   -13479.005   -13479.005    316.13133    316.13133    67699.578    67699.578   -456.37159   -456.37159 
   22000   -13319.936   -13319.936   -13482.668   -13482.668    314.81571    314.81571    67636.134    67636.134   -29.464361   -29.464361 
Loop time of 42.5156 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.032 ns/day, 11.810 hours/ns, 23.521 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.01      | 42.01      | 42.01      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15336    | 0.15336    | 0.15336    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3309     | 0.3309     | 0.3309     |   0.0 |  0.78
Other   |            | 0.02164    |            |       |  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:  832016 ave 832016 max 832016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832016
Ave neighs/atom = 208.004
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 = 313.23216356374, Press = 4.18212652483103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13319.936   -13319.936   -13482.668   -13482.668    314.81571    314.81571    67636.134    67636.134   -29.464361   -29.464361 
   23000   -13318.679   -13318.679   -13481.037   -13481.037     314.0925     314.0925    67630.237    67630.237    123.13653    123.13653 
Loop time of 43.2653 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.018 hours/ns, 23.113 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.628     | 42.628     | 42.628     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1733     | 0.1733     | 0.1733     |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42201    | 0.42201    | 0.42201    |   0.0 |  0.98
Other   |            | 0.04179    |            |       |  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:  832498 ave 832498 max 832498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832498
Ave neighs/atom = 208.125
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 = 313.333612582435, Press = 1.27031360103108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13318.679   -13318.679   -13481.037   -13481.037     314.0925     314.0925    67630.237    67630.237    123.13653    123.13653 
   24000   -13315.871   -13315.871   -13478.923   -13478.923    315.43353    315.43353    67658.285    67658.285   -66.133797   -66.133797 
Loop time of 40.9479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.110 ns/day, 11.374 hours/ns, 24.421 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.418     | 40.418     | 40.418     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33251    | 0.33251    | 0.33251    |   0.0 |  0.81
Other   |            | 0.04375    |            |       |  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:  832732 ave 832732 max 832732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 832732
Ave neighs/atom = 208.183
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
67651.4531200522

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0