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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.050004702806472*${_u_distance}
variable latticeconst_converted equal 4.050004702806472*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000470280647
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000466108 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.3564136181    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.3564136181/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.3564136181/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.3564136181/(1*1*${_u_distance})
variable      V0_metal equal 66430.3564136181/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.3564136181*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.3564136181 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.28721
      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   -13309.144   -13309.144       -13440       -13440       253.15       253.15    66430.356    66430.356    2103.9797    2103.9797 
    1000   -13172.725   -13172.725   -13312.645   -13312.645    270.68515    270.68515    67128.135    67128.135   -1001.1397   -1001.1397 
Loop time of 35.9916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.998 hours/ns, 27.784 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.119     | 35.119     | 35.119     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24334    | 0.24334    | 0.24334    |   0.0 |  0.68
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.5569     | 0.5569     | 0.5569     |   0.0 |  1.55
Other   |            | 0.07226    |            |       |  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:  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   -13172.725   -13172.725   -13312.645   -13312.645    270.68515    270.68515    67128.135    67128.135   -1001.1397   -1001.1397 
    2000   -13179.912   -13179.912   -13310.771   -13310.771    253.15568    253.15568    66992.531    66992.531    380.10272    380.10272 
Loop time of 38.1577 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.605     | 37.605     | 37.605     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1232     | 0.1232     | 0.1232     |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35739    | 0.35739    | 0.35739    |   0.0 |  0.94
Other   |            | 0.07212    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8118 ave 8118 max 8118 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:  558098 ave 558098 max 558098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558098
Ave neighs/atom = 139.524
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   -13179.912   -13179.912   -13310.771   -13310.771    253.15568    253.15568    66992.531    66992.531    380.10272    380.10272 
    3000   -13180.471   -13180.471   -13309.644   -13309.644    249.89295    249.89295    67029.709    67029.709    60.195863    60.195863 
Loop time of 38.4468 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.680 hours/ns, 26.010 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.562     | 37.562     | 37.562     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25469    | 0.25469    | 0.25469    |   0.0 |  0.66
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58741    | 0.58741    | 0.58741    |   0.0 |  1.53
Other   |            | 0.04223    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8123 ave 8123 max 8123 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:  558210 ave 558210 max 558210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558210
Ave neighs/atom = 139.553
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   -13180.471   -13180.471   -13309.644   -13309.644    249.89295    249.89295    67029.709    67029.709    60.195863    60.195863 
    4000   -13176.029   -13176.029   -13309.457   -13309.457    258.12652    258.12652     67058.17     67058.17   -207.71283   -207.71283 
Loop time of 36.5446 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.151 hours/ns, 27.364 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.8       | 35.8       | 35.8       |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22137    | 0.22137    | 0.22137    |   0.0 |  0.61
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48134    | 0.48134    | 0.48134    |   0.0 |  1.32
Other   |            | 0.0419     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  558170 ave 558170 max 558170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558170
Ave neighs/atom = 139.542
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   -13176.029   -13176.029   -13309.457   -13309.457    258.12652    258.12652     67058.17     67058.17   -207.71283   -207.71283 
    5000   -13181.799   -13181.799   -13311.604   -13311.604    251.11733    251.11733    66973.717    66973.717    614.65693    614.65693 
Loop time of 34.6967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.490 ns/day, 9.638 hours/ns, 28.821 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.103     | 34.103     | 34.103     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13316    | 0.13316    | 0.13316    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43828    | 0.43828    | 0.43828    |   0.0 |  1.26
Other   |            | 0.02208    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8138 ave 8138 max 8138 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:  558012 ave 558012 max 558012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558012
Ave neighs/atom = 139.503
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 = 250.690636865798, Press = 553.936513066256
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   -13181.799   -13181.799   -13311.604   -13311.604    251.11733    251.11733    66973.717    66973.717    614.65693    614.65693 
    6000   -13176.439   -13176.439    -13306.53    -13306.53    251.67115    251.67115     67147.19     67147.19   -1198.0683   -1198.0683 
Loop time of 34.9586 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.711 hours/ns, 28.605 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.228     | 34.228     | 34.228     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09332    | 0.09332    | 0.09332    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53496    | 0.53496    | 0.53496    |   0.0 |  1.53
Other   |            | 0.1024     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 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:  558306 ave 558306 max 558306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558306
Ave neighs/atom = 139.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.869474585248, Press = -0.472004199907412
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   -13176.439   -13176.439    -13306.53    -13306.53    251.67115    251.67115     67147.19     67147.19   -1198.0683   -1198.0683 
    7000    -13181.75    -13181.75   -13310.585   -13310.585    249.24066    249.24066    66956.148    66956.148    894.27807    894.27807 
Loop time of 35.1098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.753 hours/ns, 28.482 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.427     | 34.427     | 34.427     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20288    | 0.20288    | 0.20288    |   0.0 |  0.58
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45832    | 0.45832    | 0.45832    |   0.0 |  1.31
Other   |            | 0.02179    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8075 ave 8075 max 8075 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:  557810 ave 557810 max 557810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557810
Ave neighs/atom = 139.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968278946757, Press = 14.7905676166078
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    -13181.75    -13181.75   -13310.585   -13310.585    249.24066    249.24066    66956.148    66956.148    894.27807    894.27807 
    8000   -13179.197   -13179.197   -13309.078   -13309.078    251.26358    251.26358     67061.32     67061.32   -296.70979   -296.70979 
Loop time of 32.6025 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.650 ns/day, 9.056 hours/ns, 30.673 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.95      | 31.95      | 31.95      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16286    | 0.16286    | 0.16286    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42729    | 0.42729    | 0.42729    |   0.0 |  1.31
Other   |            | 0.06189    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 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:  558362 ave 558362 max 558362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558362
Ave neighs/atom = 139.59
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 = 252.98660908568, Press = 8.1821329643751
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   -13179.197   -13179.197   -13309.078   -13309.078    251.26358    251.26358     67061.32     67061.32   -296.70979   -296.70979 
    9000   -13177.252   -13177.252   -13307.495   -13307.495    251.96431    251.96431    67007.666    67007.666    518.33701    518.33701 
Loop time of 32.2658 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.678 ns/day, 8.963 hours/ns, 30.993 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.636     | 31.636     | 31.636     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15641    | 0.15641    | 0.15641    |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41175    | 0.41175    | 0.41175    |   0.0 |  1.28
Other   |            | 0.06192    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8089 ave 8089 max 8089 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:  558060 ave 558060 max 558060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558060
Ave neighs/atom = 139.515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.61863127561, Press = 3.62681596214213
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   -13177.252   -13177.252   -13307.495   -13307.495    251.96431    251.96431    67007.666    67007.666    518.33701    518.33701 
   10000   -13182.201   -13182.201   -13311.592   -13311.592    250.31579    250.31579    67055.865    67055.865   -377.45815   -377.45815 
Loop time of 30.8853 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.797 ns/day, 8.579 hours/ns, 32.378 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.328     | 30.328     | 30.328     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16327    | 0.16327    | 0.16327    |   0.0 |  0.53
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.3522     | 0.3522     | 0.3522     |   0.0 |  1.14
Other   |            | 0.04197    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  558186 ave 558186 max 558186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558186
Ave neighs/atom = 139.547
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.547683529114, Press = 6.05438363709172
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   -13182.201   -13182.201   -13311.592   -13311.592    250.31579    250.31579    67055.865    67055.865   -377.45815   -377.45815 
   11000   -13177.745   -13177.745   -13308.862   -13308.862    253.65439    253.65439    66996.092    66996.092    562.56271    562.56271 
Loop time of 30.6275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.821 ns/day, 8.508 hours/ns, 32.650 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.821     | 29.821     | 29.821     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20294    | 0.20294    | 0.20294    |   0.0 |  0.66
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.54202    | 0.54202    | 0.54202    |   0.0 |  1.77
Other   |            | 0.06171    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8098 ave 8098 max 8098 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:  558080 ave 558080 max 558080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558080
Ave neighs/atom = 139.52
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.612733393519, Press = 0.786821546143436
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   -13177.745   -13177.745   -13308.862   -13308.862    253.65439    253.65439    66996.092    66996.092    562.56271    562.56271 
   12000   -13180.133   -13180.133   -13311.346   -13311.346    253.83986    253.83986    67075.011    67075.011   -545.43014   -545.43014 
Loop time of 27.9566 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.090 ns/day, 7.766 hours/ns, 35.770 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.236     | 27.236     | 27.236     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17331    | 0.17331    | 0.17331    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50536    | 0.50536    | 0.50536    |   0.0 |  1.81
Other   |            | 0.0419     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8093 ave 8093 max 8093 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:  558242 ave 558242 max 558242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558242
Ave neighs/atom = 139.56
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.801364215287, Press = 7.0375180418092
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   -13180.133   -13180.133   -13311.346   -13311.346    253.83986    253.83986    67075.011    67075.011   -545.43014   -545.43014 
   13000   -13174.992   -13174.992   -13308.093   -13308.093    257.49283    257.49283     67035.43     67035.43    171.02078    171.02078 
Loop time of 27.6784 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.122 ns/day, 7.688 hours/ns, 36.129 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.149     | 27.149     | 27.149     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11643    | 0.11643    | 0.11643    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35134    | 0.35134    | 0.35134    |   0.0 |  1.27
Other   |            | 0.06181    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8112 ave 8112 max 8112 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:  558032 ave 558032 max 558032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558032
Ave neighs/atom = 139.508
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.954785000412, Press = -0.662074570012161
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   -13174.992   -13174.992   -13308.093   -13308.093    257.49283    257.49283     67035.43     67035.43    171.02078    171.02078 
   14000   -13179.576   -13179.576   -13308.716   -13308.716    249.83007    249.83007     67005.93     67005.93    343.33565    343.33565 
Loop time of 26.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.276 ns/day, 7.327 hours/ns, 37.913 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    | 25.81      | 25.81      | 25.81      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11266    | 0.11266    | 0.11266    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41188    | 0.41188    | 0.41188    |   0.0 |  1.56
Other   |            | 0.04184    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8078 ave 8078 max 8078 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:  558134 ave 558134 max 558134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558134
Ave neighs/atom = 139.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.03626128421, Press = 6.29741312873501
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   -13179.576   -13179.576   -13308.716   -13308.716    249.83007    249.83007     67005.93     67005.93    343.33565    343.33565 
   15000   -13175.378   -13175.378   -13309.771   -13309.771    259.99283    259.99283    67085.922    67085.922   -540.89408   -540.89408 
Loop time of 25.3623 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.407 ns/day, 7.045 hours/ns, 39.429 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.816     | 24.816     | 24.816     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41148    | 0.41148    | 0.41148    |   0.0 |  1.62
Other   |            | 0.02178    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 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:  558074 ave 558074 max 558074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558074
Ave neighs/atom = 139.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.066372909074, Press = -0.552086749877599
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   -13175.378   -13175.378   -13309.771   -13309.771    259.99283    259.99283    67085.922    67085.922   -540.89408   -540.89408 
   16000   -13179.781   -13179.781   -13311.555   -13311.555    254.92574    254.92574    67002.103    67002.103    279.91467    279.91467 
Loop time of 25.5728 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.379 ns/day, 7.104 hours/ns, 39.104 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.936     | 24.936     | 24.936     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092135   | 0.092135   | 0.092135   |   0.0 |  0.36
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.46254    | 0.46254    | 0.46254    |   0.0 |  1.81
Other   |            | 0.08156    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8091 ave 8091 max 8091 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:  558296 ave 558296 max 558296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558296
Ave neighs/atom = 139.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.14801836402, Press = 3.59337466310543
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   -13179.781   -13179.781   -13311.555   -13311.555    254.92574    254.92574    67002.103    67002.103    279.91467    279.91467 
   17000   -13175.448   -13175.448   -13308.075   -13308.075     256.5774     256.5774    67073.655    67073.655    -439.0788    -439.0788 
Loop time of 25.6163 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.373 ns/day, 7.116 hours/ns, 39.038 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    | 25.121     | 25.121     | 25.121     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14264    | 0.14264    | 0.14264    |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31099    | 0.31099    | 0.31099    |   0.0 |  1.21
Other   |            | 0.04159    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8098 ave 8098 max 8098 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:  558120 ave 558120 max 558120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558120
Ave neighs/atom = 139.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.213700112893, Press = 1.35417787210209
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   -13175.448   -13175.448   -13308.075   -13308.075     256.5774     256.5774    67073.655    67073.655    -439.0788    -439.0788 
   18000    -13178.65    -13178.65   -13309.268   -13309.268    252.68776    252.68776    67011.299    67011.299    285.42063    285.42063 
Loop time of 26.2971 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.286 ns/day, 7.305 hours/ns, 38.027 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    | 25.782     | 25.782     | 25.782     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11246    | 0.11246    | 0.11246    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32089    | 0.32089    | 0.32089    |   0.0 |  1.22
Other   |            | 0.08175    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8107 ave 8107 max 8107 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:  558106 ave 558106 max 558106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558106
Ave neighs/atom = 139.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.151565808972, Press = 1.91002293863419
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    -13178.65    -13178.65   -13309.268   -13309.268    252.68776    252.68776    67011.299    67011.299    285.42063    285.42063 
   19000   -13182.909   -13182.909   -13311.979   -13311.979    249.69538    249.69538    67018.448    67018.448    44.824948    44.824948 
Loop time of 24.6006 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.512 ns/day, 6.834 hours/ns, 40.649 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.182     | 24.182     | 24.182     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0731     | 0.0731     | 0.0731     |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28316    | 0.28316    | 0.28316    |   0.0 |  1.15
Other   |            | 0.06219    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 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:  558232 ave 558232 max 558232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558232
Ave neighs/atom = 139.558
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 = 253.109335315339, Press = 1.61221578104792
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   -13182.909   -13182.909   -13311.979   -13311.979    249.69538    249.69538    67018.448    67018.448    44.824948    44.824948 
   20000   -13176.926   -13176.926   -13309.572   -13309.572    256.61208    256.61208    67058.311    67058.311   -288.89637   -288.89637 
Loop time of 24.3404 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.550 ns/day, 6.761 hours/ns, 41.084 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.744     | 23.744     | 23.744     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12237    | 0.12237    | 0.12237    |   0.0 |  0.50
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.35076    | 0.35076    | 0.35076    |   0.0 |  1.44
Other   |            | 0.1233     |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8113 ave 8113 max 8113 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:  558236 ave 558236 max 558236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558236
Ave neighs/atom = 139.559
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.011368199909, Press = 1.17248801827764
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   -13176.926   -13176.926   -13309.572   -13309.572    256.61208    256.61208    67058.311    67058.311   -288.89637   -288.89637 
   21000    -13181.73    -13181.73   -13310.732   -13310.732    249.56296    249.56296     66964.15     66964.15    765.29177    765.29177 
Loop time of 24.9214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.467 ns/day, 6.923 hours/ns, 40.126 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.358     | 24.358     | 24.358     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089678   | 0.089678   | 0.089678   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41158    | 0.41158    | 0.41158    |   0.0 |  1.65
Other   |            | 0.06206    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8062 ave 8062 max 8062 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:  558054 ave 558054 max 558054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558054
Ave neighs/atom = 139.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.973724058248, Press = 1.83862558203673
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    -13181.73    -13181.73   -13310.732   -13310.732    249.56296    249.56296     66964.15     66964.15    765.29177    765.29177 
   22000   -13175.708   -13175.708   -13308.543   -13308.543    256.97862    256.97862    67123.595    67123.595   -936.60621   -936.60621 
Loop time of 28.0115 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.084 ns/day, 7.781 hours/ns, 35.700 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.349     | 27.349     | 27.349     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13268    | 0.13268    | 0.13268    |   0.0 |  0.47
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.5084     | 0.5084     | 0.5084     |   0.0 |  1.81
Other   |            | 0.02176    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8123 ave 8123 max 8123 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:  558338 ave 558338 max 558338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558338
Ave neighs/atom = 139.584
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.989545217907, Press = 1.39008646174875
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   -13175.708   -13175.708   -13308.543   -13308.543    256.97862    256.97862    67123.595    67123.595   -936.60621   -936.60621 
   23000   -13179.734   -13179.734   -13309.668   -13309.668     251.3673     251.3673    66943.532    66943.532    1130.0032    1130.0032 
Loop time of 27.6733 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.122 ns/day, 7.687 hours/ns, 36.136 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    | 27.178     | 27.178     | 27.178     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092178   | 0.092178   | 0.092178   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3814     | 0.3814     | 0.3814     |   0.0 |  1.38
Other   |            | 0.02175    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8058 ave 8058 max 8058 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:  557992 ave 557992 max 557992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557992
Ave neighs/atom = 139.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.043705576192, Press = 0.817027961764698
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   -13179.734   -13179.734   -13309.668   -13309.668     251.3673     251.3673    66943.532    66943.532    1130.0032    1130.0032 
   24000   -13176.342   -13176.342   -13305.707   -13305.707    250.26514    250.26514    67119.579    67119.579   -886.95848   -886.95848 
Loop time of 27.6328 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.127 ns/day, 7.676 hours/ns, 36.189 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    | 27.087     | 27.087     | 27.087     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11275    | 0.11275    | 0.11275    |   0.0 |  0.41
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.36121    | 0.36121    | 0.36121    |   0.0 |  1.31
Other   |            | 0.07192    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8091 ave 8091 max 8091 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:  558352 ave 558352 max 558352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558352
Ave neighs/atom = 139.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.088494815456, Press = 1.57860302373945
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   -13176.342   -13176.342   -13305.707   -13305.707    250.26514    250.26514    67119.579    67119.579   -886.95848   -886.95848 
   25000   -13180.772   -13180.772    -13309.19    -13309.19    248.43401    248.43401    66992.899    66992.899     486.7395     486.7395 
Loop time of 26.4531 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.266 ns/day, 7.348 hours/ns, 37.803 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.862     | 25.862     | 25.862     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10028    | 0.10028    | 0.10028    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.429      | 0.429      | 0.429      |   0.0 |  1.62
Other   |            | 0.0619     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8071 ave 8071 max 8071 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:  557950 ave 557950 max 557950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557950
Ave neighs/atom = 139.488
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098538873688, Press = 0.495021625489167
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   -13180.772   -13180.772    -13309.19    -13309.19    248.43401    248.43401    66992.899    66992.899     486.7395     486.7395 
   26000   -13176.049   -13176.049   -13307.232   -13307.232    253.78142    253.78142    67056.046    67056.046   -189.97908   -189.97908 
Loop time of 26.1995 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.298 ns/day, 7.278 hours/ns, 38.169 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    | 25.397     | 25.397     | 25.397     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15271    | 0.15271    | 0.15271    |   0.0 |  0.58
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52764    | 0.52764    | 0.52764    |   0.0 |  2.01
Other   |            | 0.122      |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8106 ave 8106 max 8106 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:  558226 ave 558226 max 558226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558226
Ave neighs/atom = 139.556
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.11320427752, Press = 1.32062741474827
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   -13176.049   -13176.049   -13307.232   -13307.232    253.78142    253.78142    67056.046    67056.046   -189.97908   -189.97908 
   27000   -13180.864   -13180.864   -13310.032   -13310.032    249.88453    249.88453    67027.773    67027.773   -67.508478   -67.508478 
Loop time of 25.5999 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.375 ns/day, 7.111 hours/ns, 39.063 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    | 25.004     | 25.004     | 25.004     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13305    | 0.13305    | 0.13305    |   0.0 |  0.52
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.42115    | 0.42115    | 0.42115    |   0.0 |  1.65
Other   |            | 0.04165    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8135 ave 8135 max 8135 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:  558048 ave 558048 max 558048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558048
Ave neighs/atom = 139.512
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.152391488643, Press = 0.574142133139062
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   -13180.864   -13180.864   -13310.032   -13310.032    249.88453    249.88453    67027.773    67027.773   -67.508478   -67.508478 
   28000   -13175.287   -13175.287   -13306.429   -13306.429    253.70226    253.70226    67018.842    67018.842    423.46947    423.46947 
Loop time of 26.9506 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.206 ns/day, 7.486 hours/ns, 37.105 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.355     | 26.355     | 26.355     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13235    | 0.13235    | 0.13235    |   0.0 |  0.49
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.42151    | 0.42151    | 0.42151    |   0.0 |  1.56
Other   |            | 0.04174    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8051 ave 8051 max 8051 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:  558070 ave 558070 max 558070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558070
Ave neighs/atom = 139.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.2015533694, Press = 1.69412709675125
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   -13175.287   -13175.287   -13306.429   -13306.429    253.70226    253.70226    67018.842    67018.842    423.46947    423.46947 
   29000   -13180.349   -13180.349   -13309.327   -13309.327    249.51711    249.51711    67134.703    67134.703   -1218.1046   -1218.1046 
Loop time of 26.1424 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.305 ns/day, 7.262 hours/ns, 38.252 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    | 25.637     | 25.637     | 25.637     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13233    | 0.13233    | 0.13233    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33051    | 0.33051    | 0.33051    |   0.0 |  1.26
Other   |            | 0.04211    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 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:  558184 ave 558184 max 558184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558184
Ave neighs/atom = 139.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.201459043584, Press = -0.508757043975151
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   -13180.349   -13180.349   -13309.327   -13309.327    249.51711    249.51711    67134.703    67134.703   -1218.1046   -1218.1046 
   30000   -13178.974   -13178.974   -13309.807   -13309.807    253.10504    253.10504    66929.347    66929.347    1287.8559    1287.8559 
Loop time of 26.7389 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.231 ns/day, 7.427 hours/ns, 37.399 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    | 26.183     | 26.183     | 26.183     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11242    | 0.11242    | 0.11242    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42189    | 0.42189    | 0.42189    |   0.0 |  1.58
Other   |            | 0.02149    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8089 ave 8089 max 8089 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:  558010 ave 558010 max 558010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558010
Ave neighs/atom = 139.502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.206921072662, Press = 1.69960579586369
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   -13178.974   -13178.974   -13309.807   -13309.807    253.10504    253.10504    66929.347    66929.347    1287.8559    1287.8559 
   31000   -13180.722   -13180.722   -13309.025   -13309.025    248.21063    248.21063    67084.954    67084.954   -622.86155   -622.86155 
Loop time of 26.5683 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.252 ns/day, 7.380 hours/ns, 37.639 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    | 25.922     | 25.922     | 25.922     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50153    | 0.50153    | 0.50153    |   0.0 |  1.89
Other   |            | 0.02198    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8065 ave 8065 max 8065 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:  558290 ave 558290 max 558290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558290
Ave neighs/atom = 139.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.186019051811, Press = 0.868737379368785
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   -13180.722   -13180.722   -13309.025   -13309.025    248.21063    248.21063    67084.954    67084.954   -622.86155   -622.86155 
   32000   -13176.757   -13176.757   -13306.849   -13306.849    251.67276    251.67276     66984.43     66984.43    725.43408    725.43408 
Loop time of 24.9174 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.467 ns/day, 6.921 hours/ns, 40.133 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.415     | 24.415     | 24.415     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11337    | 0.11337    | 0.11337    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36693    | 0.36693    | 0.36693    |   0.0 |  1.47
Other   |            | 0.02175    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8110 ave 8110 max 8110 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:  558002 ave 558002 max 558002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558002
Ave neighs/atom = 139.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.20832506165, Press = 0.664220084462536
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   -13176.757   -13176.757   -13306.849   -13306.849    251.67276    251.67276     66984.43     66984.43    725.43408    725.43408 
   33000   -13175.245   -13175.245   -13307.124   -13307.124    255.12793    255.12793     67079.29     67079.29   -353.94579   -353.94579 
Loop time of 26.1604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.303 ns/day, 7.267 hours/ns, 38.226 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    | 25.694     | 25.694     | 25.694     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11297    | 0.11297    | 0.11297    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29182    | 0.29182    | 0.29182    |   0.0 |  1.12
Other   |            | 0.06194    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8070 ave 8070 max 8070 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:  558250 ave 558250 max 558250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558250
Ave neighs/atom = 139.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.203117366667, Press = 1.45452387356139
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   -13175.245   -13175.245   -13307.124   -13307.124    255.12793    255.12793     67079.29     67079.29   -353.94579   -353.94579 
   34000   -13180.856   -13180.856   -13311.581   -13311.581    252.89615    252.89615     67013.21     67013.21    163.99984    163.99984 
Loop time of 30.0616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.874 ns/day, 8.350 hours/ns, 33.265 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    | 29.404     | 29.404     | 29.404     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13337    | 0.13337    | 0.13337    |   0.0 |  0.44
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50237    | 0.50237    | 0.50237    |   0.0 |  1.67
Other   |            | 0.02216    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8091 ave 8091 max 8091 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:  558022 ave 558022 max 558022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558022
Ave neighs/atom = 139.506
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.241062706434, Press = -0.554811137287915
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 
   34000   -13180.856   -13180.856   -13311.581   -13311.581    252.89615    252.89615     67013.21     67013.21    163.99984    163.99984 
   35000   -13179.682   -13179.682   -13310.109   -13310.109    252.31889    252.31889    67003.055    67003.055    420.09965    420.09965 
Loop time of 29.6742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.243 hours/ns, 33.699 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.09      | 29.09      | 29.09      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14272    | 0.14272    | 0.14272    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40299    | 0.40299    | 0.40299    |   0.0 |  1.36
Other   |            | 0.03885    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8110 ave 8110 max 8110 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:  558296 ave 558296 max 558296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558296
Ave neighs/atom = 139.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.24669541497, Press = 2.14566580213798
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 
   35000   -13179.682   -13179.682   -13310.109   -13310.109    252.31889    252.31889    67003.055    67003.055    420.09965    420.09965 
   36000   -13178.485   -13178.485   -13308.792   -13308.792     252.0877     252.0877    67080.201    67080.201   -563.03087   -563.03087 
Loop time of 30.4657 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.463 hours/ns, 32.824 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.933     | 29.933     | 29.933     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14373    | 0.14373    | 0.14373    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36687    | 0.36687    | 0.36687    |   0.0 |  1.20
Other   |            | 0.02216    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8103 ave 8103 max 8103 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:  558296 ave 558296 max 558296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558296
Ave neighs/atom = 139.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67034.140457508

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0