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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.9946166351437573*${_u_distance}
variable latticeconst_converted equal 3.9946166351437573*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99461663514376
Lattice spacing in x,y,z = 3.99462 3.99462 3.99462
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9462 39.9462 39.9462)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000492096 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
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 63741.9460982933    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.9460982933*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.9460982933 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13008.59    -13008.59   -13139.446   -13139.446       253.15       253.15    63741.946    63741.946    2192.7409    2192.7409 
    1000    -12864.61    -12864.61   -12994.798   -12994.798    251.85625    251.85625    65306.018    65306.018   -575.83488   -575.83488 
Loop time of 71.8841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.968 hours/ns, 13.911 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.404     | 71.404     | 71.404     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080806   | 0.080806   | 0.080806   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35899    | 0.35899    | 0.35899    |   0.0 |  0.50
Other   |            | 0.03975    |            |       |  0.06

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -12864.61    -12864.61   -12994.798   -12994.798    251.85625    251.85625    65306.018    65306.018   -575.83488   -575.83488 
    2000   -12876.803   -12876.803   -13004.462   -13004.462    246.96672    246.96672    65110.907    65110.907    103.52473    103.52473 
Loop time of 74.8399 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.789 hours/ns, 13.362 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.375     | 74.375     | 74.375     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10556    | 0.10556    | 0.10556    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2798     | 0.2798     | 0.2798     |   0.0 |  0.37
Other   |            | 0.07985    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  478724 ave 478724 max 478724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478724
Ave neighs/atom = 119.681
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12876.803   -12876.803   -13004.462   -13004.462    246.96672    246.96672    65110.907    65110.907    103.52473    103.52473 
    3000   -12870.402   -12870.402   -13003.007   -13003.007    256.53401    256.53401    65181.082    65181.082    -70.90327    -70.90327 
Loop time of 70.9156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.699 hours/ns, 14.101 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.467     | 70.467     | 70.467     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079869   | 0.079869   | 0.079869   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34877    | 0.34877    | 0.34877    |   0.0 |  0.49
Other   |            | 0.01986    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  483516 ave 483516 max 483516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 483516
Ave neighs/atom = 120.879
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12870.402   -12870.402   -13003.007   -13003.007    256.53401    256.53401    65181.082    65181.082    -70.90327    -70.90327 
    4000    -12872.85    -12872.85   -13000.736   -13000.736    247.40379    247.40379    65215.837    65215.837   -251.40816   -251.40816 
Loop time of 67.9771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.883 hours/ns, 14.711 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.478     | 67.478     | 67.478     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13981    | 0.13981    | 0.13981    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31922    | 0.31922    | 0.31922    |   0.0 |  0.47
Other   |            | 0.03975    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  482898 ave 482898 max 482898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482898
Ave neighs/atom = 120.725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -12872.85    -12872.85   -13000.736   -13000.736    247.40379    247.40379    65215.837    65215.837   -251.40816   -251.40816 
    5000   -12874.028   -12874.028   -13005.098   -13005.098    253.56338    253.56338    65053.111    65053.111    515.72969    515.72969 
Loop time of 62.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.367 hours/ns, 15.995 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.12      | 62.12      | 62.12      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080187   | 0.080187   | 0.080187   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3013     | 0.3013     | 0.3013     |   0.0 |  0.48
Other   |            | 0.01993    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  481902 ave 481902 max 481902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481902
Ave neighs/atom = 120.475
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 = 254.352770682728, Press = 189.316710821996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12874.028   -12874.028   -13005.098   -13005.098    253.56338    253.56338    65053.111    65053.111    515.72969    515.72969 
    6000   -12870.964   -12870.964    -13001.73    -13001.73    252.97477    252.97477    65262.554    65262.554    -556.6922    -556.6922 
Loop time of 60.6854 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.857 hours/ns, 16.478 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.218     | 60.218     | 60.218     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10938    | 0.10938    | 0.10938    |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33775    | 0.33775    | 0.33775    |   0.0 |  0.56
Other   |            | 0.02014    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  485244 ave 485244 max 485244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485244
Ave neighs/atom = 121.311
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.745816614928, Press = 3.54498097958851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12870.964   -12870.964    -13001.73    -13001.73    252.97477    252.97477    65262.554    65262.554    -556.6922    -556.6922 
    7000   -12874.575   -12874.575   -13004.503   -13004.503     251.3558     251.3558    65093.264    65093.264    302.73671    302.73671 
Loop time of 70.1099 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.475 hours/ns, 14.263 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.649     | 69.649     | 69.649     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11962    | 0.11962    | 0.11962    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3213     | 0.3213     | 0.3213     |   0.0 |  0.46
Other   |            | 0.01968    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  480870 ave 480870 max 480870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480870
Ave neighs/atom = 120.218
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.121189643258, Press = 24.6519923339178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12874.575   -12874.575   -13004.503   -13004.503     251.3558     251.3558    65093.264    65093.264    302.73671    302.73671 
    8000   -12870.321   -12870.321   -13001.675   -13001.675    254.11329    254.11329    65157.637    65157.637     52.45152     52.45152 
Loop time of 69.0577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.183 hours/ns, 14.481 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.499     | 68.499     | 68.499     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39994    | 0.39994    | 0.39994    |   0.0 |  0.58
Other   |            | 0.03984    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  484208 ave 484208 max 484208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484208
Ave neighs/atom = 121.052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.013565205057, Press = -6.1439361318045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12870.321   -12870.321   -13001.675   -13001.675    254.11329    254.11329    65157.637    65157.637     52.45152     52.45152 
    9000   -12872.986   -12872.986    -13003.51    -13003.51    252.50812    252.50812    65210.663    65210.663   -386.63435   -386.63435 
Loop time of 67.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.112     | 67.112     | 67.112     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11851    | 0.11851    | 0.11851    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35236    | 0.35236    | 0.35236    |   0.0 |  0.52
Other   |            | 0.03944    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  482336 ave 482336 max 482336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482336
Ave neighs/atom = 120.584
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.141479287184, Press = 10.3787714988662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12872.986   -12872.986    -13003.51    -13003.51    252.50812    252.50812    65210.663    65210.663   -386.63435   -386.63435 
   10000   -12871.462   -12871.462   -13004.738   -13004.738    257.83257    257.83257    65069.177    65069.177    437.14892    437.14892 
Loop time of 70.3055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.529 hours/ns, 14.224 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.655     | 69.655     | 69.655     |   0.0 | 99.07
Neigh   | 0.033372   | 0.033372   | 0.033372   |   0.0 |  0.05
Comm    | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.40856    | 0.40856    | 0.40856    |   0.0 |  0.58
Other   |            | 0.05923    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  482566 ave 482566 max 482566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482566
Ave neighs/atom = 120.641
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.43515925895, Press = 1.79311093012521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12871.462   -12871.462   -13004.738   -13004.738    257.83257    257.83257    65069.177    65069.177    437.14892    437.14892 
   11000   -12874.985   -12874.985   -13004.169   -13004.169    249.91557    249.91557    65193.582    65193.582    -282.0172    -282.0172 
Loop time of 70.3517 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.228 ns/day, 19.542 hours/ns, 14.214 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.891     | 69.891     | 69.891     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092404   | 0.092404   | 0.092404   |   0.0 |  0.13
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34905    | 0.34905    | 0.34905    |   0.0 |  0.50
Other   |            | 0.01935    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  484522 ave 484522 max 484522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484522
Ave neighs/atom = 121.13
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.378982220448, Press = 3.28994181880292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12874.985   -12874.985   -13004.169   -13004.169    249.91557    249.91557    65193.582    65193.582    -282.0172    -282.0172 
   12000   -12870.073   -12870.073   -13000.999   -13000.999    253.28591    253.28591    65158.015    65158.015    98.294984    98.294984 
Loop time of 78.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.101 ns/day, 21.801 hours/ns, 12.742 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.986     | 77.986     | 77.986     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098373   | 0.098373   | 0.098373   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35789    | 0.35789    | 0.35789    |   0.0 |  0.46
Other   |            | 0.03919    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  482412 ave 482412 max 482412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482412
Ave neighs/atom = 120.603
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.379787930632, Press = 3.77686928996663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12870.073   -12870.073   -13000.999   -13000.999    253.28591    253.28591    65158.015    65158.015    98.294984    98.294984 
   13000   -12871.345   -12871.345   -13001.169   -13001.169    251.15211    251.15211    65155.436    65155.436    91.763824    91.763824 
Loop time of 76.5766 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.98      | 75.98      | 75.98      |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098214   | 0.098214   | 0.098214   |   0.0 |  0.13
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.45849    | 0.45849    | 0.45849    |   0.0 |  0.60
Other   |            | 0.03942    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  482310 ave 482310 max 482310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482310
Ave neighs/atom = 120.578
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.324116941634, Press = 1.44319041813588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12871.345   -12871.345   -13001.169   -13001.169    251.15211    251.15211    65155.436    65155.436    91.763824    91.763824 
   14000   -12871.997   -12871.997   -13005.439   -13005.439    258.15348    258.15348     65154.46     65154.46    16.416707    16.416707 
Loop time of 72.7154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.199 hours/ns, 13.752 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.1       | 72.1       | 72.1       |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16893    | 0.16893    | 0.16893    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3074     | 0.3074     | 0.3074     |   0.0 |  0.42
Other   |            | 0.1394     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  482972 ave 482972 max 482972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482972
Ave neighs/atom = 120.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.510418795292, Press = 3.05316859322047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12871.997   -12871.997   -13005.439   -13005.439    258.15348    258.15348     65154.46     65154.46    16.416707    16.416707 
   15000   -12874.775   -12874.775   -13004.087   -13004.087    250.16424    250.16424    65129.136    65129.136    131.83445    131.83445 
Loop time of 78.5283 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.813 hours/ns, 12.734 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.013     | 78.013     | 78.013     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058093   | 0.058093   | 0.058093   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37749    | 0.37749    | 0.37749    |   0.0 |  0.48
Other   |            | 0.07927    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  483542 ave 483542 max 483542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 483542
Ave neighs/atom = 120.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.367463635303, Press = 1.14867220841962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12874.775   -12874.775   -13004.087   -13004.087    250.16424    250.16424    65129.136    65129.136    131.83445    131.83445 
   16000   -12870.679   -12870.679   -13001.842   -13001.842    253.74375    253.74375    65222.027    65222.027   -301.12031   -301.12031 
Loop time of 87.6058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.986 ns/day, 24.335 hours/ns, 11.415 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    | 87.008     | 87.008     | 87.008     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11893    | 0.11893    | 0.11893    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43895    | 0.43895    | 0.43895    |   0.0 |  0.50
Other   |            | 0.0395     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  484020 ave 484020 max 484020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484020
Ave neighs/atom = 121.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.353639683596, Press = 2.12041227137965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12870.679   -12870.679   -13001.842   -13001.842    253.74375    253.74375    65222.027    65222.027   -301.12031   -301.12031 
   17000   -12873.381   -12873.381   -13005.121   -13005.121    254.86098    254.86098    64924.492    64924.492    1242.8181    1242.8181 
Loop time of 87.9912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.442 hours/ns, 11.365 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    | 87.314     | 87.314     | 87.314     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078596   | 0.078596   | 0.078596   |   0.0 |  0.09
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.53934    | 0.53934    | 0.53934    |   0.0 |  0.61
Other   |            | 0.05942    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  481760 ave 481760 max 481760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481760
Ave neighs/atom = 120.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.33438708932, Press = 2.48269707913929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12873.381   -12873.381   -13005.121   -13005.121    254.86098    254.86098    64924.492    64924.492    1242.8181    1242.8181 
   18000   -12870.849   -12870.849   -13003.629   -13003.629    256.87287    256.87287    65264.737    65264.737   -543.40125   -543.40125 
Loop time of 88.1417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.484 hours/ns, 11.345 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    | 87.523     | 87.523     | 87.523     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15956    | 0.15956    | 0.15956    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37963    | 0.37963    | 0.37963    |   0.0 |  0.43
Other   |            | 0.07955    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  486778 ave 486778 max 486778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 486778
Ave neighs/atom = 121.695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.412391424513, Press = -1.45424823781929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12870.849   -12870.849   -13003.629   -13003.629    256.87287    256.87287    65264.737    65264.737   -543.40125   -543.40125 
   19000   -12870.254   -12870.254   -13002.334   -13002.334    255.51736    255.51736    65185.132    65185.132    -157.6593    -157.6593 
Loop time of 84.8493 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.569 hours/ns, 11.786 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    | 84.213     | 84.213     | 84.213     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17893    | 0.17893    | 0.17893    |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41762    | 0.41762    | 0.41762    |   0.0 |  0.49
Other   |            | 0.03937    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  481498 ave 481498 max 481498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481498
Ave neighs/atom = 120.374
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.375124835034, Press = 3.40554625647689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12870.254   -12870.254   -13002.334   -13002.334    255.51736    255.51736    65185.132    65185.132    -157.6593    -157.6593 
   20000   -12876.054   -12876.054   -13004.453   -13004.453    248.39722    248.39722    65068.181    65068.181    416.69478    416.69478 
Loop time of 81.4663 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.630 hours/ns, 12.275 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.879     | 80.879     | 80.879     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058545   | 0.058545   | 0.058545   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41932    | 0.41932    | 0.41932    |   0.0 |  0.51
Other   |            | 0.1092     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  481880 ave 481880 max 481880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481880
Ave neighs/atom = 120.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.356483001683, Press = 0.320039330554394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12876.054   -12876.054   -13004.453   -13004.453    248.39722    248.39722    65068.181    65068.181    416.69478    416.69478 
   21000   -12868.053   -12868.053   -13001.359   -13001.359    257.89067    257.89067     65261.71     65261.71   -498.34361   -498.34361 
Loop time of 82.5988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.046 ns/day, 22.944 hours/ns, 12.107 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.868     | 81.868     | 81.868     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55973    | 0.55973    | 0.55973    |   0.0 |  0.68
Other   |            | 0.05945    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  484710 ave 484710 max 484710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484710
Ave neighs/atom = 121.177
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.383890699164, Press = 1.77679500731094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12868.053   -12868.053   -13001.359   -13001.359    257.89067    257.89067     65261.71     65261.71   -498.34361   -498.34361 
   22000   -12872.835   -12872.835   -13002.334   -13002.334    250.52432    250.52432    65020.401    65020.401    751.17487    751.17487 
Loop time of 80.5284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.369 hours/ns, 12.418 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.931     | 79.931     | 79.931     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058374   | 0.058374   | 0.058374   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47963    | 0.47963    | 0.47963    |   0.0 |  0.60
Other   |            | 0.05939    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  480556 ave 480556 max 480556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480556
Ave neighs/atom = 120.139
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.349951170238, Press = 2.16083082938349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12872.835   -12872.835   -13002.334   -13002.334    250.52432    250.52432    65020.401    65020.401    751.17487    751.17487 
   23000    -12873.67    -12873.67   -13004.547   -13004.547    253.19166    253.19166     65280.32     65280.32   -721.50278   -721.50278 
Loop time of 75.4332 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.145 ns/day, 20.954 hours/ns, 13.257 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.791     | 74.791     | 74.791     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089998   | 0.089998   | 0.089998   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4728     | 0.4728     | 0.4728     |   0.0 |  0.63
Other   |            | 0.07941    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  484504 ave 484504 max 484504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484504
Ave neighs/atom = 121.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.31562275241, Press = -1.31167850600269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -12873.67    -12873.67   -13004.547   -13004.547    253.19166    253.19166     65280.32     65280.32   -721.50278   -721.50278 
   24000   -12872.169   -12872.169   -13005.284   -13005.284    257.51944    257.51944    65148.753    65148.753     16.73412     16.73412 
Loop time of 66.1425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.373 hours/ns, 15.119 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.746     | 65.746     | 65.746     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058421   | 0.058421   | 0.058421   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31889    | 0.31889    | 0.31889    |   0.0 |  0.48
Other   |            | 0.01931    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  480694 ave 480694 max 480694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480694
Ave neighs/atom = 120.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.332508175222, Press = 2.76780730152721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12872.169   -12872.169   -13005.284   -13005.284    257.51944    257.51944    65148.753    65148.753     16.73412     16.73412 
   25000   -12874.747   -12874.747   -13004.875   -13004.875    251.74114    251.74114    65091.419    65091.419    358.00243    358.00243 
Loop time of 60.2503 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.736 hours/ns, 16.597 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.829     | 59.829     | 59.829     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058656   | 0.058656   | 0.058656   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32285    | 0.32285    | 0.32285    |   0.0 |  0.54
Other   |            | 0.03928    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  483402 ave 483402 max 483402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 483402
Ave neighs/atom = 120.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.34335659016, Press = 0.51488344229408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12874.747   -12874.747   -13004.875   -13004.875    251.74114    251.74114    65091.419    65091.419    358.00243    358.00243 
   26000   -12869.978   -12869.978   -13003.779   -13003.779    258.84734    258.84734     65222.36     65222.36    -284.0543    -284.0543 
Loop time of 58.6385 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.473 ns/day, 16.288 hours/ns, 17.054 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.121     | 58.121     | 58.121     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07877    | 0.07877    | 0.07877    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41957    | 0.41957    | 0.41957    |   0.0 |  0.72
Other   |            | 0.01942    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  484540 ave 484540 max 484540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 484540
Ave neighs/atom = 121.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.312484152575, Press = 1.28070079778836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12869.978   -12869.978   -13003.779   -13003.779    258.84734    258.84734     65222.36     65222.36    -284.0543    -284.0543 
   27000   -12879.779   -12879.779   -13006.231   -13006.231    244.63124    244.63124    65020.952    65020.952    590.50456    590.50456 
Loop time of 55.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.66      | 54.66      | 54.66      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068786   | 0.068786   | 0.068786   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35842    | 0.35842    | 0.35842    |   0.0 |  0.65
Other   |            | 0.05893    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  482156 ave 482156 max 482156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 482156
Ave neighs/atom = 120.539
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.265693321912, Press = 1.08873365060225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12879.779   -12879.779   -13006.231   -13006.231    244.63124    244.63124    65020.952    65020.952    590.50456    590.50456 
   28000   -12868.908   -12868.908   -13001.248   -13001.248    256.02232    256.02232     65323.04     65323.04   -797.65768   -797.65768 
Loop time of 65.8321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.287 hours/ns, 15.190 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.385     | 65.385     | 65.385     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038438   | 0.038438   | 0.038438   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36985    | 0.36985    | 0.36985    |   0.0 |  0.56
Other   |            | 0.03926    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  485744 ave 485744 max 485744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485744
Ave neighs/atom = 121.436
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
65153.1966929179

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0