# 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 3.61492508649826*${_u_distance}
variable latticeconst_converted equal 3.61492508649826*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61492508649826
Lattice spacing in x,y,z = 3.61493 3.61493 3.61493
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1493 36.1493 36.1493)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000357151 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47238.6964763732    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*1*${_u_distance})
variable      V0_metal equal 47238.6964763732/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47238.6964763732*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47238.6964763732 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13988.664   -13988.664   -14160.873   -14160.873       333.15       333.15    47238.696    47238.696    3893.7946    3893.7946 
    1000   -13801.332   -13801.332   -13978.107   -13978.107    341.98174    341.98174    47980.051    47980.051    941.83328    941.83328 
Loop time of 25.5558 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.381 ns/day, 7.099 hours/ns, 39.130 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.068     | 25.068     | 25.068     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093584   | 0.093584   | 0.093584   |   0.0 |  0.37
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35217    | 0.35217    | 0.35217    |   0.0 |  1.38
Other   |            | 0.04148    |            |       |  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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13801.332   -13801.332   -13978.107   -13978.107    341.98174    341.98174    47980.051    47980.051    941.83328    941.83328 
    2000   -13818.209   -13818.209   -13988.546   -13988.546    329.52863    329.52863    47987.103    47987.103   -628.46638   -628.46638 
Loop time of 26.6334 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.244 ns/day, 7.398 hours/ns, 37.547 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.218     | 26.218     | 26.218     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053105   | 0.053105   | 0.053105   |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32087    | 0.32087    | 0.32087    |   0.0 |  1.20
Other   |            | 0.04136    |            |       |  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:  585756 ave 585756 max 585756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585756
Ave neighs/atom = 146.439
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13818.209   -13818.209   -13988.546   -13988.546    329.52863    329.52863    47987.103    47987.103   -628.46638   -628.46638 
    3000   -13807.347   -13807.347   -13978.265   -13978.265    330.65203    330.65203    48032.628    48032.628   -823.69857   -823.69857 
Loop time of 27.4694 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.145 ns/day, 7.630 hours/ns, 36.404 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    | 26.903     | 26.903     | 26.903     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11344    | 0.11344    | 0.11344    |   0.0 |  0.41
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39142    | 0.39142    | 0.39142    |   0.0 |  1.42
Other   |            | 0.06135    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  585252 ave 585252 max 585252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585252
Ave neighs/atom = 146.313
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13807.347   -13807.347   -13978.265   -13978.265    330.65203    330.65203    48032.628    48032.628   -823.69857   -823.69857 
    4000   -13818.051   -13818.051   -13986.465   -13986.465    325.80728    325.80728        47967        47967    228.53294    228.53294 
Loop time of 27.5759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.133 ns/day, 7.660 hours/ns, 36.264 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.92      | 26.92      | 26.92      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12378    | 0.12378    | 0.12378    |   0.0 |  0.45
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4712     | 0.4712     | 0.4712     |   0.0 |  1.71
Other   |            | 0.06122    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  585938 ave 585938 max 585938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585938
Ave neighs/atom = 146.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13818.051   -13818.051   -13986.465   -13986.465    325.80728    325.80728        47967        47967    228.53294    228.53294 
    5000   -13807.524   -13807.524   -13982.163   -13982.163    337.84966    337.84966     47954.77     47954.77    1141.2083    1141.2083 
Loop time of 27.7786 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.110 ns/day, 7.716 hours/ns, 35.999 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    | 27.088     | 27.088     | 27.088     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13301    | 0.13301    | 0.13301    |   0.0 |  0.48
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.42073    | 0.42073    | 0.42073    |   0.0 |  1.51
Other   |            | 0.1368     |            |       |  0.49

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:  585144 ave 585144 max 585144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585144
Ave neighs/atom = 146.286
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 = 338.575797706675, Press = -51.1527756416913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13807.524   -13807.524   -13982.163   -13982.163    337.84966    337.84966     47954.77     47954.77    1141.2083    1141.2083 
    6000   -13816.124   -13816.124   -13984.541   -13984.541    325.81411    325.81411    47981.307    47981.307   -39.251441   -39.251441 
Loop time of 27.4918 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.143 ns/day, 7.637 hours/ns, 36.374 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    | 26.93      | 26.93      | 26.93      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093525   | 0.093525   | 0.093525   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42672    | 0.42672    | 0.42672    |   0.0 |  1.55
Other   |            | 0.04138    |            |       |  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:  586394 ave 586394 max 586394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586394
Ave neighs/atom = 146.599
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.173750947056, Press = 52.7604584227213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13816.124   -13816.124   -13984.541   -13984.541    325.81411    325.81411    47981.307    47981.307   -39.251441   -39.251441 
    7000   -13809.905   -13809.905    -13982.93    -13982.93    334.72792    334.72792    48070.828    48070.828   -2451.5682   -2451.5682 
Loop time of 26.0542 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.316 ns/day, 7.237 hours/ns, 38.382 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.579     | 25.579     | 25.579     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08807    | 0.08807    | 0.08807    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34602    | 0.34602    | 0.34602    |   0.0 |  1.33
Other   |            | 0.0413     |            |       |  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:  585604 ave 585604 max 585604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585604
Ave neighs/atom = 146.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.474696208226, Press = -3.2552543335411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13809.905   -13809.905    -13982.93    -13982.93    334.72792    334.72792    48070.828    48070.828   -2451.5682   -2451.5682 
    8000   -13807.012   -13807.012   -13981.886   -13981.886    338.30442    338.30442     48012.71     48012.71   -553.43868   -553.43868 
Loop time of 25.2891 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.025 hours/ns, 39.543 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.698     | 24.698     | 24.698     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19373    | 0.19373    | 0.19373    |   0.0 |  0.77
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.37626    | 0.37626    | 0.37626    |   0.0 |  1.49
Other   |            | 0.02139    |            |       |  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:  584448 ave 584448 max 584448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584448
Ave neighs/atom = 146.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.197354916364, Press = -13.688596625846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13807.012   -13807.012   -13981.886   -13981.886    338.30442    338.30442     48012.71     48012.71   -553.43868   -553.43868 
    9000   -13815.591   -13815.591   -13986.595   -13986.595    330.81799    330.81799    47923.786    47923.786      1509.32      1509.32 
Loop time of 25.5169 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.386 ns/day, 7.088 hours/ns, 39.190 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.777     | 24.777     | 24.777     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21368    | 0.21368    | 0.21368    |   0.0 |  0.84
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46521    | 0.46521    | 0.46521    |   0.0 |  1.82
Other   |            | 0.06144    |            |       |  0.24

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:  585098 ave 585098 max 585098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585098
Ave neighs/atom = 146.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.322468911716, Press = -3.3943831944032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13815.591   -13815.591   -13986.595   -13986.595    330.81799    330.81799    47923.786    47923.786      1509.32      1509.32 
   10000   -13804.268   -13804.268   -13979.125   -13979.125    338.27227    338.27227    47969.584    47969.584    1034.4026    1034.4026 
Loop time of 25.4221 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.399 ns/day, 7.062 hours/ns, 39.336 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.818     | 24.818     | 24.818     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1166     | 0.1166     | 0.1166     |   0.0 |  0.46
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.4059     | 0.4059     | 0.4059     |   0.0 |  1.60
Other   |            | 0.08129    |            |       |  0.32

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:  586232 ave 586232 max 586232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586232
Ave neighs/atom = 146.558
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.596867662706, Press = 4.95573840481768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13804.268   -13804.268   -13979.125   -13979.125    338.27227    338.27227    47969.584    47969.584    1034.4026    1034.4026 
   11000   -13812.631   -13812.631   -13983.913   -13983.913    331.35723    331.35723    48008.636    48008.636   -698.51557   -698.51557 
Loop time of 23.4586 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.683 ns/day, 6.516 hours/ns, 42.628 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.019     | 23.019     | 23.019     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07289    | 0.07289    | 0.07289    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32551    | 0.32551    | 0.32551    |   0.0 |  1.39
Other   |            | 0.04122    |            |       |  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:  586518 ave 586518 max 586518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586518
Ave neighs/atom = 146.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.687023911533, Press = 3.24397725955471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13812.631   -13812.631   -13983.913   -13983.913    331.35723    331.35723    48008.636    48008.636   -698.51557   -698.51557 
   12000   -13812.394   -13812.394   -13986.631   -13986.631     337.0745     337.0745    48023.377    48023.377   -1372.4124   -1372.4124 
Loop time of 23.6694 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.650 ns/day, 6.575 hours/ns, 42.249 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.062     | 23.062     | 23.062     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15384    | 0.15384    | 0.15384    |   0.0 |  0.65
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42618    | 0.42618    | 0.42618    |   0.0 |  1.80
Other   |            | 0.02758    |            |       |  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:  584980 ave 584980 max 584980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584980
Ave neighs/atom = 146.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.800469276245, Press = -5.41384218617413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13812.394   -13812.394   -13986.631   -13986.631     337.0745     337.0745    48023.377    48023.377   -1372.4124   -1372.4124 
   13000   -13813.111   -13813.111   -13985.834   -13985.834     334.1443     334.1443    47934.142    47934.142    1312.6858    1312.6858 
Loop time of 23.3796 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.696 ns/day, 6.494 hours/ns, 42.772 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.899     | 22.899     | 22.899     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1135     | 0.1135     | 0.1135     |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34624    | 0.34624    | 0.34624    |   0.0 |  1.48
Other   |            | 0.02124    |            |       |  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:  584568 ave 584568 max 584568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584568
Ave neighs/atom = 146.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.717403860275, Press = -7.57663937705388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13813.111   -13813.111   -13985.834   -13985.834     334.1443     334.1443    47934.142    47934.142    1312.6858    1312.6858 
   14000   -13807.192   -13807.192   -13983.139   -13983.139    340.38232    340.38232    47924.092    47924.092    1961.7291    1961.7291 
Loop time of 23.5095 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.675 ns/day, 6.530 hours/ns, 42.536 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.053     | 23.053     | 23.053     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073376   | 0.073376   | 0.073376   |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34147    | 0.34147    | 0.34147    |   0.0 |  1.45
Other   |            | 0.0414     |            |       |  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:  586066 ave 586066 max 586066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586066
Ave neighs/atom = 146.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.803187643452, Press = 4.84361357200308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13807.192   -13807.192   -13983.139   -13983.139    340.38232    340.38232    47924.092    47924.092    1961.7291    1961.7291 
   15000   -13815.559   -13815.559   -13988.668   -13988.668    334.89038    334.89038    47982.295    47982.295    -422.6302    -422.6302 
Loop time of 23.4107 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.691 ns/day, 6.503 hours/ns, 42.716 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.981     | 22.981     | 22.981     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093109   | 0.093109   | 0.093109   |   0.0 |  0.40
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29504    | 0.29504    | 0.29504    |   0.0 |  1.26
Other   |            | 0.04163    |            |       |  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:  586826 ave 586826 max 586826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586826
Ave neighs/atom = 146.707
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.894907087261, Press = 3.78580370257497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13815.559   -13815.559   -13988.668   -13988.668    334.89038    334.89038    47982.295    47982.295    -422.6302    -422.6302 
   16000   -13814.954   -13814.954   -13984.932   -13984.932    328.83367    328.83367    48003.237    48003.237   -681.63875   -681.63875 
Loop time of 20.6412 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.186 ns/day, 5.734 hours/ns, 48.447 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.238     | 20.238     | 20.238     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053718   | 0.053718   | 0.053718   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30769    | 0.30769    | 0.30769    |   0.0 |  1.49
Other   |            | 0.0415     |            |       |  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:  585558 ave 585558 max 585558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585558
Ave neighs/atom = 146.389
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.776476364102, Press = -0.380819836566155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13814.954   -13814.954   -13984.932   -13984.932    328.83367    328.83367    48003.237    48003.237   -681.63875   -681.63875 
   17000   -13812.516   -13812.516   -13983.458   -13983.458    330.69742    330.69742    47972.358    47972.358    368.73882    368.73882 
Loop time of 24.2069 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.569 ns/day, 6.724 hours/ns, 41.311 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.734     | 23.734     | 23.734     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12326    | 0.12326    | 0.12326    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28795    | 0.28795    | 0.28795    |   0.0 |  1.19
Other   |            | 0.06121    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  585216 ave 585216 max 585216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585216
Ave neighs/atom = 146.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.540447409953, Press = -1.79589673670842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13812.516   -13812.516   -13983.458   -13983.458    330.69742    330.69742    47972.358    47972.358    368.73882    368.73882 
   18000   -13816.111   -13816.111    -13986.12    -13986.12    328.89392    328.89392    47935.778    47935.778    1182.0004    1182.0004 
Loop time of 26.3506 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.279 ns/day, 7.320 hours/ns, 37.950 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.668     | 25.668     | 25.668     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13316    | 0.13316    | 0.13316    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46825    | 0.46825    | 0.46825    |   0.0 |  1.78
Other   |            | 0.08144    |            |       |  0.31

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:  585912 ave 585912 max 585912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585912
Ave neighs/atom = 146.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.439503884187, Press = -2.76910234820934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13816.111   -13816.111    -13986.12    -13986.12    328.89392    328.89392    47935.778    47935.778    1182.0004    1182.0004 
   19000   -13810.099   -13810.099   -13984.386   -13984.386    337.17073    337.17073    47927.463    47927.463    1627.8385    1627.8385 
Loop time of 26.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.293 ns/day, 7.289 hours/ns, 38.108 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.599     | 25.599     | 25.599     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092622   | 0.092622   | 0.092622   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50771    | 0.50771    | 0.50771    |   0.0 |  1.93
Other   |            | 0.04125    |            |       |  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:  586138 ave 586138 max 586138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586138
Ave neighs/atom = 146.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.294561092569, Press = 4.29846318980557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13810.099   -13810.099   -13984.386   -13984.386    337.17073    337.17073    47927.463    47927.463    1627.8385    1627.8385 
   20000   -13809.565   -13809.565   -13984.383   -13984.383    338.19689    338.19689    48063.541    48063.541   -2233.9375   -2233.9375 
Loop time of 25.2081 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.427 ns/day, 7.002 hours/ns, 39.670 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    | 24.668     | 24.668     | 24.668     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063991   | 0.063991   | 0.063991   |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43461    | 0.43461    | 0.43461    |   0.0 |  1.72
Other   |            | 0.04166    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  586332 ave 586332 max 586332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586332
Ave neighs/atom = 146.583
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.183401753736, Press = 2.56252098824465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13809.565   -13809.565   -13984.383   -13984.383    338.19689    338.19689    48063.541    48063.541   -2233.9375   -2233.9375 
   21000   -13819.298   -13819.298   -13989.715   -13989.715    329.68248    329.68248    47988.334    47988.334   -743.72396   -743.72396 
Loop time of 26.4217 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.270 ns/day, 7.339 hours/ns, 37.848 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.868     | 25.868     | 25.868     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14453    | 0.14453    | 0.14453    |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32756    | 0.32756    | 0.32756    |   0.0 |  1.24
Other   |            | 0.08152    |            |       |  0.31

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:  583822 ave 583822 max 583822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 583822
Ave neighs/atom = 145.956
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.088599083836, Press = -0.828833316900231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13819.298   -13819.298   -13989.715   -13989.715    329.68248    329.68248    47988.334    47988.334   -743.72396   -743.72396 
   22000   -13811.604   -13811.604   -13986.442   -13986.442    338.23684    338.23684    47963.551    47963.551    435.46965    435.46965 
Loop time of 26.6566 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.241 ns/day, 7.405 hours/ns, 37.514 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.093     | 26.093     | 26.093     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15288    | 0.15288    | 0.15288    |   0.0 |  0.57
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34939    | 0.34939    | 0.34939    |   0.0 |  1.31
Other   |            | 0.06116    |            |       |  0.23

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:  584882 ave 584882 max 584882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584882
Ave neighs/atom = 146.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.022550759323, Press = -1.73920767220478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13811.604   -13811.604   -13986.442   -13986.442    338.23684    338.23684    47963.551    47963.551    435.46965    435.46965 
   23000   -13814.393   -13814.393   -13983.524   -13983.524     327.1952     327.1952    47941.901    47941.901    1244.4934    1244.4934 
Loop time of 25.5211 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.385 ns/day, 7.089 hours/ns, 39.183 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.939     | 24.939     | 24.939     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11263    | 0.11263    | 0.11263    |   0.0 |  0.44
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.44773    | 0.44773    | 0.44773    |   0.0 |  1.75
Other   |            | 0.02133    |            |       |  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:  585520 ave 585520 max 585520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585520
Ave neighs/atom = 146.38
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.051133855899, Press = 0.353864190315862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13814.393   -13814.393   -13983.524   -13983.524     327.1952     327.1952    47941.901    47941.901    1244.4934    1244.4934 
   24000   -13809.691   -13809.691   -13984.385   -13984.385    337.95682    337.95682    47986.206    47986.206    22.418375    22.418375 
Loop time of 24.8083 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.483 ns/day, 6.891 hours/ns, 40.309 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.196     | 24.196     | 24.196     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11893    | 0.11893    | 0.11893    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4714     | 0.4714     | 0.4714     |   0.0 |  1.90
Other   |            | 0.02142    |            |       |  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:  586362 ave 586362 max 586362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586362
Ave neighs/atom = 146.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.992677955527, Press = 2.58088915647845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13809.691   -13809.691   -13984.385   -13984.385    337.95682    337.95682    47986.206    47986.206    22.418375    22.418375 
   25000   -13819.838   -13819.838   -13989.308   -13989.308    327.85134    327.85134    48049.803    48049.803   -2516.4117   -2516.4117 
Loop time of 30.7707 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.808 ns/day, 8.547 hours/ns, 32.498 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    | 30.167     | 30.167     | 30.167     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15305    | 0.15305    | 0.15305    |   0.0 |  0.50
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.38875    | 0.38875    | 0.38875    |   0.0 |  1.26
Other   |            | 0.06135    |            |       |  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:  585352 ave 585352 max 585352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585352
Ave neighs/atom = 146.338
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.925395424136, Press = 0.778794993747129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13819.838   -13819.838   -13989.308   -13989.308    327.85134    327.85134    48049.803    48049.803   -2516.4117   -2516.4117 
   26000   -13812.307   -13812.307   -13983.388   -13983.388    330.96857    330.96857    48005.806    48005.806    -575.7366    -575.7366 
Loop time of 30.4172 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.840 ns/day, 8.449 hours/ns, 32.876 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.804     | 29.804     | 29.804     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093097   | 0.093097   | 0.093097   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4679     | 0.4679     | 0.4679     |   0.0 |  1.54
Other   |            | 0.05217    |            |       |  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:  584038 ave 584038 max 584038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584038
Ave neighs/atom = 146.01
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.873552803722, Press = -2.21447869060221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13812.307   -13812.307   -13983.388   -13983.388    330.96857    330.96857    48005.806    48005.806    -575.7366    -575.7366 
   27000   -13812.295   -13812.295   -13986.196   -13986.196    336.42386    336.42386    47977.186    47977.186    20.465983    20.465983 
Loop time of 29.3612 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.943 ns/day, 8.156 hours/ns, 34.059 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.749     | 28.749     | 28.749     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1632     | 0.1632     | 0.1632     |   0.0 |  0.56
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.42726    | 0.42726    | 0.42726    |   0.0 |  1.46
Other   |            | 0.02136    |            |       |  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:  585356 ave 585356 max 585356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585356
Ave neighs/atom = 146.339
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.875134466731, Press = -1.25415989244357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13812.295   -13812.295   -13986.196   -13986.196    336.42386    336.42386    47977.186    47977.186    20.465983    20.465983 
   28000   -13813.771   -13813.771   -13984.697   -13984.697    330.66669    330.66669    47956.433    47956.433    664.60345    664.60345 
Loop time of 29.4822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.931 ns/day, 8.189 hours/ns, 33.919 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    | 28.963     | 28.963     | 28.963     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14919    | 0.14919    | 0.14919    |   0.0 |  0.51
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33882    | 0.33882    | 0.33882    |   0.0 |  1.15
Other   |            | 0.03127    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  585488 ave 585488 max 585488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585488
Ave neighs/atom = 146.372
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.924207689529, Press = -0.409933639965876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13813.771   -13813.771   -13984.697   -13984.697    330.66669    330.66669    47956.433    47956.433    664.60345    664.60345 
   29000   -13815.463   -13815.463   -13987.167   -13987.167    332.17249    332.17249    47960.961    47960.961    386.12992    386.12992 
Loop time of 28.8169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.005 hours/ns, 34.702 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.152     | 28.152     | 28.152     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17557    | 0.17557    | 0.17557    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38822    | 0.38822    | 0.38822    |   0.0 |  1.35
Other   |            | 0.1012     |            |       |  0.35

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:  585936 ave 585936 max 585936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585936
Ave neighs/atom = 146.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.939331828386, Press = 1.27658040886167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13815.463   -13815.463   -13987.167   -13987.167    332.17249    332.17249    47960.961    47960.961    386.12992    386.12992 
   30000    -13809.76    -13809.76   -13985.309   -13985.309    339.61329    339.61329    48038.446    48038.446   -1626.3043   -1626.3043 
Loop time of 28.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.069 ns/day, 7.820 hours/ns, 35.521 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.629     | 27.629     | 27.629     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1208     | 0.1208     | 0.1208     |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38064    | 0.38064    | 0.38064    |   0.0 |  1.35
Other   |            | 0.02149    |            |       |  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:  585040 ave 585040 max 585040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585040
Ave neighs/atom = 146.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.963652253014, Press = -0.447377350569209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13809.76    -13809.76   -13985.309   -13985.309    339.61329    339.61329    48038.446    48038.446   -1626.3043   -1626.3043 
   31000   -13812.055   -13812.055   -13984.827   -13984.827    334.24034    334.24034    47997.098    47997.098    -375.1985    -375.1985 
Loop time of 28.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.012 hours/ns, 34.669 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.324     | 28.324     | 28.324     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093544   | 0.093544   | 0.093544   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38516    | 0.38516    | 0.38516    |   0.0 |  1.34
Other   |            | 0.04129    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  584168 ave 584168 max 584168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584168
Ave neighs/atom = 146.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.963407129273, Press = -3.02786605602831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13812.055   -13812.055   -13984.827   -13984.827    334.24034    334.24034    47997.098    47997.098    -375.1985    -375.1985 
   32000    -13815.98    -13815.98   -13985.111   -13985.111    327.19374    327.19374      47874.9      47874.9    3110.1043    3110.1043 
Loop time of 27.6965 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.120 ns/day, 7.693 hours/ns, 36.106 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.235     | 27.235     | 27.235     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.133      | 0.133      | 0.133      |   0.0 |  0.48
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.26742    | 0.26742    | 0.26742    |   0.0 |  0.97
Other   |            | 0.0613     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  584856 ave 584856 max 584856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584856
Ave neighs/atom = 146.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.969194925152, Press = -0.886449715511769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -13815.98    -13815.98   -13985.111   -13985.111    327.19374    327.19374      47874.9      47874.9    3110.1043    3110.1043 
   33000    -13809.99    -13809.99   -13986.262   -13986.262    341.00868    341.00868    47983.354    47983.354   -30.727333   -30.727333 
Loop time of 28.2426 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.059 ns/day, 7.845 hours/ns, 35.408 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.43      | 27.43      | 27.43      |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19297    | 0.19297    | 0.19297    |   0.0 |  0.68
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52795    | 0.52795    | 0.52795    |   0.0 |  1.87
Other   |            | 0.09118    |            |       |  0.32

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:  587136 ave 587136 max 587136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587136
Ave neighs/atom = 146.784
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.970975556216, Press = 0.896297561385702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13809.99    -13809.99   -13986.262   -13986.262    341.00868    341.00868    47983.354    47983.354   -30.727333   -30.727333 
   34000    -13815.15    -13815.15   -13986.834   -13986.834    332.13469    332.13469     48003.95     48003.95   -861.31328   -861.31328 
Loop time of 26.8718 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.215 ns/day, 7.464 hours/ns, 37.214 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.28      | 26.28      | 26.28      |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10287    | 0.10287    | 0.10287    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46748    | 0.46748    | 0.46748    |   0.0 |  1.74
Other   |            | 0.02129    |            |       |  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:  584826 ave 584826 max 584826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584826
Ave neighs/atom = 146.207
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
47982.9246534444

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0