# 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 3.614999994635582*${_u_distance}
variable latticeconst_converted equal 3.614999994635582*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499999463558
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049901 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_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_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 47241.6331646897    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*1*${_u_distance})
variable      V0_metal equal 47241.6331646897/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6331646897*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6331646897 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47241.633    47241.633    3659.8832    3659.8832 
    1000   -13822.532   -13822.532   -13987.775   -13987.775    319.67409    319.67409    47993.879    47993.879   -765.93266   -765.93266 
Loop time of 37.4621 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.306 ns/day, 10.406 hours/ns, 26.694 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.798     | 36.798     | 36.798     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13435    | 0.13435    | 0.13435    |   0.0 |  0.36
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48741    | 0.48741    | 0.48741    |   0.0 |  1.30
Other   |            | 0.04229    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13822.532   -13822.532   -13987.775   -13987.775    319.67409    319.67409    47993.879    47993.879   -765.93266   -765.93266 
    2000   -13837.891   -13837.891   -13997.991   -13997.991    309.72378    309.72378    47926.637    47926.637   -97.688885   -97.688885 
Loop time of 37.9558 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.276 ns/day, 10.543 hours/ns, 26.346 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    | 37.232     | 37.232     | 37.232     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20434    | 0.20434    | 0.20434    |   0.0 |  0.54
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42738    | 0.42738    | 0.42738    |   0.0 |  1.13
Other   |            | 0.09241    |            |       |  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:  715438 ave 715438 max 715438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715438
Ave neighs/atom = 178.859
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13837.891   -13837.891   -13997.991   -13997.991    309.72378    309.72378    47926.637    47926.637   -97.688885   -97.688885 
    3000   -13828.205   -13828.205   -13987.907   -13987.907    308.95554    308.95554    47981.012    47981.012   -584.22599   -584.22599 
Loop time of 38.7662 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.229 ns/day, 10.768 hours/ns, 25.796 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    | 38.221     | 38.221     | 38.221     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15534    | 0.15534    | 0.15534    |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.36747    | 0.36747    | 0.36747    |   0.0 |  0.95
Other   |            | 0.02211    |            |       |  0.06

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:  715774 ave 715774 max 715774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715774
Ave neighs/atom = 178.944
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13828.205   -13828.205   -13987.907   -13987.907    308.95554    308.95554    47981.012    47981.012   -584.22599   -584.22599 
    4000   -13837.764   -13837.764   -13996.185   -13996.185    306.47503    306.47503    47899.054    47899.054    950.75337    950.75337 
Loop time of 36.0501 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.014 hours/ns, 27.739 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    | 35.527     | 35.527     | 35.527     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19447    | 0.19447    | 0.19447    |   0.0 |  0.54
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2861     | 0.2861     | 0.2861     |   0.0 |  0.79
Other   |            | 0.04209    |            |       |  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:  715794 ave 715794 max 715794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715794
Ave neighs/atom = 178.948
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13837.764   -13837.764   -13996.185   -13996.185    306.47503    306.47503    47899.054    47899.054    950.75337    950.75337 
    5000   -13828.451   -13828.451   -13989.337   -13989.337     311.2454     311.2454    47962.934    47962.934   -152.32921   -152.32921 
Loop time of 36.0354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.398 ns/day, 10.010 hours/ns, 27.750 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.518     | 35.518     | 35.518     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16708    | 0.16708    | 0.16708    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32812    | 0.32812    | 0.32812    |   0.0 |  0.91
Other   |            | 0.02203    |            |       |  0.06

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:  715766 ave 715766 max 715766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715766
Ave neighs/atom = 178.941
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 = 318.546500901491, Press = 608.130617160285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13828.451   -13828.451   -13989.337   -13989.337     311.2454     311.2454    47962.934    47962.934   -152.32921   -152.32921 
    6000    -13835.79    -13835.79   -13995.197   -13995.197    308.38427    308.38427    47955.071    47955.071   -659.45137   -659.45137 
Loop time of 33.9408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.546 ns/day, 9.428 hours/ns, 29.463 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.474     | 33.474     | 33.474     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11452    | 0.11452    | 0.11452    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28981    | 0.28981    | 0.28981    |   0.0 |  0.85
Other   |            | 0.06204    |            |       |  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:  716002 ave 716002 max 716002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716002
Ave neighs/atom = 179
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.055751194524, Press = -18.0951501756489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13835.79    -13835.79   -13995.197   -13995.197    308.38427    308.38427    47955.071    47955.071   -659.45137   -659.45137 
    7000    -13831.31    -13831.31   -13995.353   -13995.353    317.35227    317.35227    47894.793    47894.793    1233.3385    1233.3385 
Loop time of 35.3466 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.818 hours/ns, 28.291 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.706     | 34.706     | 34.706     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13561    | 0.13561    | 0.13561    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48276    | 0.48276    | 0.48276    |   0.0 |  1.37
Other   |            | 0.0222     |            |       |  0.06

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:  715580 ave 715580 max 715580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715580
Ave neighs/atom = 178.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.450227551447, Press = 30.0131032710787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13831.31    -13831.31   -13995.353   -13995.353    317.35227    317.35227    47894.793    47894.793    1233.3385    1233.3385 
    8000   -13832.567   -13832.567   -13993.221   -13993.221    310.79619    310.79619    47981.373    47981.373   -1147.6092   -1147.6092 
Loop time of 33.8032 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.390 hours/ns, 29.583 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    | 33.282     | 33.282     | 33.282     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094651   | 0.094651   | 0.094651   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.384      | 0.384      | 0.384      |   0.0 |  1.14
Other   |            | 0.04217    |            |       |  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:  716154 ave 716154 max 716154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716154
Ave neighs/atom = 179.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.156514034516, Press = 13.140448002335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13832.567   -13832.567   -13993.221   -13993.221    310.79619    310.79619    47981.373    47981.373   -1147.6092   -1147.6092 
    9000   -13838.113   -13838.113   -13999.019   -13999.019    311.28301    311.28301    47880.953    47880.953     1203.746     1203.746 
Loop time of 34.4518 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.570 hours/ns, 29.026 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.802     | 33.802     | 33.802     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13498    | 0.13498    | 0.13498    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41249    | 0.41249    | 0.41249    |   0.0 |  1.20
Other   |            | 0.102      |            |       |  0.30

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:  715146 ave 715146 max 715146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715146
Ave neighs/atom = 178.786
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.257733679173, Press = 7.06948324071238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13838.113   -13838.113   -13999.019   -13999.019    311.28301    311.28301    47880.953    47880.953     1203.746     1203.746 
   10000   -13829.798   -13829.798   -13992.682   -13992.682    315.11105    315.11105    47972.674    47972.674   -751.60748   -751.60748 
Loop time of 34.4775 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.506 ns/day, 9.577 hours/ns, 29.004 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    | 33.965     | 33.965     | 33.965     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095714   | 0.095714   | 0.095714   |   0.0 |  0.28
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.355      | 0.355      | 0.355      |   0.0 |  1.03
Other   |            | 0.06215    |            |       |  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:  716246 ave 716246 max 716246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716246
Ave neighs/atom = 179.061
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.060626604282, Press = 13.4666801875747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13829.798   -13829.798   -13992.682   -13992.682    315.11105    315.11105    47972.674    47972.674   -751.60748   -751.60748 
   11000   -13834.342   -13834.342    -13994.42    -13994.42    309.68161    309.68161    47919.583    47919.583    556.35532    556.35532 
Loop time of 33.2974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.595 ns/day, 9.249 hours/ns, 30.032 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.822     | 32.822     | 32.822     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1431     | 0.1431     | 0.1431     |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3108     | 0.3108     | 0.3108     |   0.0 |  0.93
Other   |            | 0.02181    |            |       |  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:  715516 ave 715516 max 715516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715516
Ave neighs/atom = 178.879
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 = 313.522899285279, Press = -2.21359080643954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.342   -13834.342    -13994.42    -13994.42    309.68161    309.68161    47919.583    47919.583    556.35532    556.35532 
   12000   -13830.803   -13830.803   -13992.892   -13992.892    313.57151    313.57151    47925.274    47925.274    624.75703    624.75703 
Loop time of 33.0499 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.614 ns/day, 9.181 hours/ns, 30.257 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.502     | 32.502     | 32.502     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13496    | 0.13496    | 0.13496    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39056    | 0.39056    | 0.39056    |   0.0 |  1.18
Other   |            | 0.02205    |            |       |  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:  715842 ave 715842 max 715842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715842
Ave neighs/atom = 178.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.414279308348, Press = 10.1333515731025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13830.803   -13830.803   -13992.892   -13992.892    313.57151    313.57151    47925.274    47925.274    624.75703    624.75703 
   13000   -13838.741   -13838.741   -13996.661   -13996.661    305.50577    305.50577    47968.598    47968.598   -1159.7597   -1159.7597 
Loop time of 32.5847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.652 ns/day, 9.051 hours/ns, 30.689 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.086     | 32.086     | 32.086     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11511    | 0.11511    | 0.11511    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32081    | 0.32081    | 0.32081    |   0.0 |  0.98
Other   |            | 0.06228    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715884 ave 715884 max 715884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715884
Ave neighs/atom = 178.971
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.131864127276, Press = 0.737593338864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13838.741   -13838.741   -13996.661   -13996.661    305.50577    305.50577    47968.598    47968.598   -1159.7597   -1159.7597 
   14000   -13830.948   -13830.948   -13994.628   -13994.628    316.64974    316.64974     47911.54     47911.54    818.72237    818.72237 
Loop time of 33.9264 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.547 ns/day, 9.424 hours/ns, 29.476 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.443     | 33.443     | 33.443     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11115    | 0.11115    | 0.11115    |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32972    | 0.32972    | 0.32972    |   0.0 |  0.97
Other   |            | 0.04196    |            |       |  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:  715242 ave 715242 max 715242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715242
Ave neighs/atom = 178.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.037935016304, Press = 3.32387556861075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13830.948   -13830.948   -13994.628   -13994.628    316.64974    316.64974     47911.54     47911.54    818.72237    818.72237 
   15000   -13827.904   -13827.904   -13993.364   -13993.364    320.09334    320.09334    47973.173    47973.173   -815.79293   -815.79293 
Loop time of 35.6718 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.422 ns/day, 9.909 hours/ns, 28.033 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.103     | 35.103     | 35.103     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13505    | 0.13505    | 0.13505    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37157    | 0.37157    | 0.37157    |   0.0 |  1.04
Other   |            | 0.06218    |            |       |  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:  716174 ave 716174 max 716174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716174
Ave neighs/atom = 179.043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.049441298551, Press = 5.98985147841166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13827.904   -13827.904   -13993.364   -13993.364    320.09334    320.09334    47973.173    47973.173   -815.79293   -815.79293 
   16000   -13834.704   -13834.704   -13996.113   -13996.113    312.25737    312.25737    47927.845    47927.845    156.39105    156.39105 
Loop time of 33.2376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.599 ns/day, 9.233 hours/ns, 30.086 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.575     | 32.575     | 32.575     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15502    | 0.15502    | 0.15502    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43526    | 0.43526    | 0.43526    |   0.0 |  1.31
Other   |            | 0.07232    |            |       |  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:  715408 ave 715408 max 715408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715408
Ave neighs/atom = 178.852
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.176468241813, Press = -0.790144563547304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13834.704   -13834.704   -13996.113   -13996.113    312.25737    312.25737    47927.845    47927.845    156.39105    156.39105 
   17000   -13828.253   -13828.253   -13993.055   -13993.055    318.81982    318.81982    47893.335    47893.335    1570.6942    1570.6942 
Loop time of 31.8712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.853 hours/ns, 31.376 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.383     | 31.383     | 31.383     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095031   | 0.095031   | 0.095031   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31069    | 0.31069    | 0.31069    |   0.0 |  0.97
Other   |            | 0.08232    |            |       |  0.26

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:  715670 ave 715670 max 715670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715670
Ave neighs/atom = 178.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.301678484218, Press = 6.65015318785725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13828.253   -13828.253   -13993.055   -13993.055    318.81982    318.81982    47893.335    47893.335    1570.6942    1570.6942 
   18000   -13836.596   -13836.596   -13992.948   -13992.948     302.4739     302.4739    48007.446    48007.446   -1968.0945   -1968.0945 
Loop time of 34.6976 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.490 ns/day, 9.638 hours/ns, 28.820 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.194     | 34.194     | 34.194     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091085   | 0.091085   | 0.091085   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33025    | 0.33025    | 0.33025    |   0.0 |  0.95
Other   |            | 0.0821     |            |       |  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:  716466 ave 716466 max 716466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716466
Ave neighs/atom = 179.117
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.339872477272, Press = 1.84481133709656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13836.596   -13836.596   -13992.948   -13992.948     302.4739     302.4739    48007.446    48007.446   -1968.0945   -1968.0945 
   19000    -13832.42    -13832.42   -13998.047   -13998.047    320.41699    320.41699    47912.654    47912.654    491.92402    491.92402 
Loop time of 35.0717 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.464 ns/day, 9.742 hours/ns, 28.513 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    | 34.523     | 34.523     | 34.523     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15475    | 0.15475    | 0.15475    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35037    | 0.35037    | 0.35037    |   0.0 |  1.00
Other   |            | 0.04353    |            |       |  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:  714874 ave 714874 max 714874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714874
Ave neighs/atom = 178.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.277174604506, Press = 1.39525036306349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13832.42    -13832.42   -13998.047   -13998.047    320.41699    320.41699    47912.654    47912.654    491.92402    491.92402 
   20000   -13834.906   -13834.906   -13996.607   -13996.607    312.82315    312.82315    47937.742    47937.742   -181.46148   -181.46148 
Loop time of 36.6346 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.176 hours/ns, 27.297 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.164     | 36.164     | 36.164     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11445    | 0.11445    | 0.11445    |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31414    | 0.31414    | 0.31414    |   0.0 |  0.86
Other   |            | 0.04193    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715554 ave 715554 max 715554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715554
Ave neighs/atom = 178.888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.15945114033, Press = 2.82058267764926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13834.906   -13834.906   -13996.607   -13996.607    312.82315    312.82315    47937.742    47937.742   -181.46148   -181.46148 
   21000   -13834.974   -13834.974   -13995.856   -13995.856    311.23655    311.23655    47923.148    47923.148    334.12753    334.12753 
Loop time of 33.0918 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.611 ns/day, 9.192 hours/ns, 30.219 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.545     | 32.545     | 32.545     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1953     | 0.1953     | 0.1953     |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32978    | 0.32978    | 0.32978    |   0.0 |  1.00
Other   |            | 0.02196    |            |       |  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:  715274 ave 715274 max 715274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715274
Ave neighs/atom = 178.819
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.107027734997, Press = 1.11098923254433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13834.974   -13834.974   -13995.856   -13995.856    311.23655    311.23655    47923.148    47923.148    334.12753    334.12753 
   22000   -13835.891   -13835.891   -13994.995   -13994.995    307.79841    307.79841    47939.468    47939.468   -107.44893   -107.44893 
Loop time of 32.7333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.640 ns/day, 9.093 hours/ns, 30.550 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.175     | 32.175     | 32.175     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11535    | 0.11535    | 0.11535    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38075    | 0.38075    | 0.38075    |   0.0 |  1.16
Other   |            | 0.06199    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715586 ave 715586 max 715586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715586
Ave neighs/atom = 178.897
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.039683511593, Press = 3.17123685711901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13835.891   -13835.891   -13994.995   -13994.995    307.79841    307.79841    47939.468    47939.468   -107.44893   -107.44893 
   23000   -13830.934   -13830.934   -13994.494   -13994.494    316.41773    316.41773    47953.853    47953.853   -397.40298   -397.40298 
Loop time of 31.9647 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.879 hours/ns, 31.284 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    | 31.417     | 31.417     | 31.417     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13461    | 0.13461    | 0.13461    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39114    | 0.39114    | 0.39114    |   0.0 |  1.22
Other   |            | 0.0219     |            |       |  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:  715496 ave 715496 max 715496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715496
Ave neighs/atom = 178.874
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.964262977239, Press = -1.80779257455894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13830.934   -13830.934   -13994.494   -13994.494    316.41773    316.41773    47953.853    47953.853   -397.40298   -397.40298 
   24000    -13834.22    -13834.22   -13995.193   -13995.193    311.41301    311.41301    47860.952    47860.952    2192.7547    2192.7547 
Loop time of 31.7559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.721 ns/day, 8.821 hours/ns, 31.490 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    | 31.309     | 31.309     | 31.309     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11439    | 0.11439    | 0.11439    |   0.0 |  0.36
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.29017    | 0.29017    | 0.29017    |   0.0 |  0.91
Other   |            | 0.04186    |            |       |  0.13

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:  715522 ave 715522 max 715522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715522
Ave neighs/atom = 178.881
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.927525785631, Press = 4.625915157554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13834.22    -13834.22   -13995.193   -13995.193    311.41301    311.41301    47860.952    47860.952    2192.7547    2192.7547 
   25000   -13829.601   -13829.601   -13993.477   -13993.477    317.02896    317.02896    47982.118    47982.118   -1122.7329   -1122.7329 
Loop time of 31.9875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.701 ns/day, 8.885 hours/ns, 31.262 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    | 31.502     | 31.502     | 31.502     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30972    | 0.30972    | 0.30972    |   0.0 |  0.97
Other   |            | 0.02187    |            |       |  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:  716694 ave 716694 max 716694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716694
Ave neighs/atom = 179.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.947498503384, Press = 1.92265978868094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13829.601   -13829.601   -13993.477   -13993.477    317.02896    317.02896    47982.118    47982.118   -1122.7329   -1122.7329 
   26000   -13834.164   -13834.164   -13993.228   -13993.228    307.71879    307.71879    47937.388    47937.388    121.77089    121.77089 
Loop time of 31.8901 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.709 ns/day, 8.858 hours/ns, 31.358 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    | 31.404     | 31.404     | 31.404     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11452    | 0.11452    | 0.11452    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32977    | 0.32977    | 0.32977    |   0.0 |  1.03
Other   |            | 0.04188    |            |       |  0.13

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:  715204 ave 715204 max 715204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715204
Ave neighs/atom = 178.801
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.93569188187, Press = 1.3423685554777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13834.164   -13834.164   -13993.228   -13993.228    307.71879    307.71879    47937.388    47937.388    121.77089    121.77089 
   27000   -13826.513   -13826.513   -13993.881   -13993.881    323.78516    323.78516    47940.195    47940.195    143.50562    143.50562 
Loop time of 31.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.673 hours/ns, 32.028 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.788     | 30.788     | 30.788     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073994   | 0.073994   | 0.073994   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31903    | 0.31903    | 0.31903    |   0.0 |  1.02
Other   |            | 0.04161    |            |       |  0.13

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:  715782 ave 715782 max 715782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715782
Ave neighs/atom = 178.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.007910124734, Press = 1.87088212512508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13826.513   -13826.513   -13993.881   -13993.881    323.78516    323.78516    47940.195    47940.195    143.50562    143.50562 
   28000   -13835.676   -13835.676   -13992.639   -13992.639    303.65409    303.65409    47974.016    47974.016   -906.36062   -906.36062 
Loop time of 29.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.307 hours/ns, 33.439 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.397     | 29.397     | 29.397     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09447    | 0.09447    | 0.09447    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38161    | 0.38161    | 0.38161    |   0.0 |  1.28
Other   |            | 0.03226    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  715472 ave 715472 max 715472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715472
Ave neighs/atom = 178.868
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.095740998611, Press = 1.73603770123729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13835.676   -13835.676   -13992.639   -13992.639    303.65409    303.65409    47974.016    47974.016   -906.36062   -906.36062 
   29000   -13834.607   -13834.607    -13996.84    -13996.84    313.84951    313.84951    47925.781    47925.781    107.64712    107.64712 
Loop time of 26.8366 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.219 ns/day, 7.455 hours/ns, 37.263 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.511     | 26.511     | 26.511     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094458   | 0.094458   | 0.094458   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20901    | 0.20901    | 0.20901    |   0.0 |  0.78
Other   |            | 0.0218     |            |       |  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:  715452 ave 715452 max 715452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715452
Ave neighs/atom = 178.863
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.107101417706, Press = -1.15429883165993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13834.607   -13834.607    -13996.84    -13996.84    313.84951    313.84951    47925.781    47925.781    107.64712    107.64712 
   30000   -13834.988   -13834.988   -13995.437   -13995.437    310.40033    310.40033    47904.692    47904.692    862.50437    862.50437 
Loop time of 36.4015 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.112 hours/ns, 27.471 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    | 35.884     | 35.884     | 35.884     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094393   | 0.094393   | 0.094393   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39064    | 0.39064    | 0.39064    |   0.0 |  1.07
Other   |            | 0.03238    |            |       |  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:  715664 ave 715664 max 715664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715664
Ave neighs/atom = 178.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.998798325452, Press = 3.58748508907917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13834.988   -13834.988   -13995.437   -13995.437    310.40033    310.40033    47904.692    47904.692    862.50437    862.50437 
   31000   -13831.832   -13831.832   -13992.243   -13992.243    310.32542    310.32542    47990.316    47990.316   -1277.2116   -1277.2116 
Loop time of 33.6186 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.570 ns/day, 9.339 hours/ns, 29.745 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.042     | 33.042     | 33.042     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13466    | 0.13466    | 0.13466    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39993    | 0.39993    | 0.39993    |   0.0 |  1.19
Other   |            | 0.04166    |            |       |  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:  715958 ave 715958 max 715958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715958
Ave neighs/atom = 178.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47939.0814694605

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0