# 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 3.1435002833604813*${_u_distance}
variable latticeconst_converted equal 3.1435002833604813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14350028336048
Lattice spacing in x,y,z = 3.1435 3.1435 3.1435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.435 31.435 31.435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000286102 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31062.7936380339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31062.7936380339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31062.7936380339 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 10.0166
  ghost atom cutoff = 10.0166
  binsize = 5.00828, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.0166
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13311.679   -13311.679   -13387.426   -13387.426       293.15       293.15    31062.794    31062.794    2604.5988    2604.5988 
    1000   -13236.582   -13236.582   -13312.391   -13312.391    293.39085    293.39085    31168.194    31168.194    3512.0004    3512.0004 
Loop time of 28.1331 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.071 ns/day, 7.815 hours/ns, 35.545 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    | 27.531     | 27.531     | 27.531     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26226    | 0.26226    | 0.26226    |   0.0 |  0.93
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30267    | 0.30267    | 0.30267    |   0.0 |  1.08
Other   |            | 0.03671    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  564000 ave 564000 max 564000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564000
Ave neighs/atom = 282
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13236.582   -13236.582   -13312.391   -13312.391    293.39085    293.39085    31168.194    31168.194    3512.0004    3512.0004 
    2000   -13240.711   -13240.711   -13318.148   -13318.148     299.6895     299.6895    31199.156    31199.156    1176.9455    1176.9455 
Loop time of 28.3319 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.050 ns/day, 7.870 hours/ns, 35.296 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    | 28.015     | 28.015     | 28.015     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14156    | 0.14156    | 0.14156    |   0.0 |  0.50
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.162      | 0.162      | 0.162      |   0.0 |  0.57
Other   |            | 0.01309    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  547308 ave 547308 max 547308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 547308
Ave neighs/atom = 273.654
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13240.711   -13240.711   -13318.148   -13318.148     299.6895     299.6895    31199.156    31199.156    1176.9455    1176.9455 
    3000    -13266.58    -13266.58   -13342.969   -13342.969    295.63113    295.63113    31230.481    31230.481    1095.8362    1095.8362 
Loop time of 28.9924 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.492 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.544     | 28.544     | 28.544     |   0.0 | 98.45
Neigh   | 0.032783   | 0.032783   | 0.032783   |   0.0 |  0.11
Comm    | 0.10072    | 0.10072    | 0.10072    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28226    | 0.28226    | 0.28226    |   0.0 |  0.97
Other   |            | 0.03273    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6875 ave 6875 max 6875 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:  550794 ave 550794 max 550794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550794
Ave neighs/atom = 275.397
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13266.58    -13266.58   -13342.969   -13342.969    295.63113    295.63113    31230.481    31230.481    1095.8362    1095.8362 
    4000   -13274.342   -13274.342   -13344.262   -13344.262    270.59976    270.59976    31239.054    31239.054      192.608      192.608 
Loop time of 28.4642 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.035 ns/day, 7.907 hours/ns, 35.132 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.06      | 28.06      | 28.06      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099762   | 0.099762   | 0.099762   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22197    | 0.22197    | 0.22197    |   0.0 |  0.78
Other   |            | 0.08291    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6823 ave 6823 max 6823 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:  551732 ave 551732 max 551732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551732
Ave neighs/atom = 275.866
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13274.342   -13274.342   -13344.262   -13344.262    270.59976    270.59976    31239.054    31239.054      192.608      192.608 
    5000   -13270.464   -13270.464   -13347.216   -13347.216    297.03581    297.03581    31270.609    31270.609   -2384.0534   -2384.0534 
Loop time of 27.7011 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.119 ns/day, 7.695 hours/ns, 36.100 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.246     | 27.246     | 27.246     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16046    | 0.16046    | 0.16046    |   0.0 |  0.58
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28205    | 0.28205    | 0.28205    |   0.0 |  1.02
Other   |            | 0.01296    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6835 ave 6835 max 6835 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:  551926 ave 551926 max 551926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551926
Ave neighs/atom = 275.963
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 = 289.643869757214, Press = 305.270167754369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13270.464   -13270.464   -13347.216   -13347.216    297.03581    297.03581    31270.609    31270.609   -2384.0534   -2384.0534 
    6000   -13268.407   -13268.407   -13343.002   -13343.002    288.68861    288.68861    31277.606    31277.606    -3172.051    -3172.051 
Loop time of 25.9976 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.323 ns/day, 7.222 hours/ns, 38.465 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.724     | 25.724     | 25.724     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13621    | 0.13621    | 0.13621    |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12496    | 0.12496    | 0.12496    |   0.0 |  0.48
Other   |            | 0.01275    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6808 ave 6808 max 6808 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:  552298 ave 552298 max 552298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552298
Ave neighs/atom = 276.149
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 = 294.005611432916, Press = -2.44201551170079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13268.407   -13268.407   -13343.002   -13343.002    288.68861    288.68861    31277.606    31277.606    -3172.051    -3172.051 
    7000   -13272.247   -13272.247   -13345.561   -13345.561    283.73549    283.73549    31263.304    31263.304    -1423.045    -1423.045 
Loop time of 27.7244 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.116 ns/day, 7.701 hours/ns, 36.069 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.306     | 27.306     | 27.306     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30514    | 0.30514    | 0.30514    |   0.0 |  1.10
Other   |            | 0.0128     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6813 ave 6813 max 6813 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:  550702 ave 550702 max 550702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550702
Ave neighs/atom = 275.351
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 = 293.642810599242, Press = -16.3893645633917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13272.247   -13272.247   -13345.561   -13345.561    283.73549    283.73549    31263.304    31263.304    -1423.045    -1423.045 
    8000   -13267.054   -13267.054   -13343.752   -13343.752    296.83207    296.83207    31255.147    31255.147    -1059.465    -1059.465 
Loop time of 26.1806 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.300 ns/day, 7.272 hours/ns, 38.196 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    | 25.804     | 25.804     | 25.804     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080012   | 0.080012   | 0.080012   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2838     | 0.2838     | 0.2838     |   0.0 |  1.08
Other   |            | 0.0128     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  552638 ave 552638 max 552638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552638
Ave neighs/atom = 276.319
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 = 292.937358526627, Press = -14.3066749856338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13267.054   -13267.054   -13343.752   -13343.752    296.83207    296.83207    31255.147    31255.147    -1059.465    -1059.465 
    9000   -13269.692   -13269.692   -13345.035   -13345.035    291.58362    291.58362    31235.376    31235.376    856.97398    856.97398 
Loop time of 24.3944 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.542 ns/day, 6.776 hours/ns, 40.993 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.017     | 24.017     | 24.017     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099868   | 0.099868   | 0.099868   |   0.0 |  0.41
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.24461    | 0.24461    | 0.24461    |   0.0 |  1.00
Other   |            | 0.03277    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  551626 ave 551626 max 551626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551626
Ave neighs/atom = 275.813
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 = 292.672702983619, Press = -13.6378713546389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13269.692   -13269.692   -13345.035   -13345.035    291.58362    291.58362    31235.376    31235.376    856.97398    856.97398 
   10000   -13271.156   -13271.156    -13345.86    -13345.86    289.11171    289.11171    31223.036    31223.036    2137.6157    2137.6157 
Loop time of 23.3308 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.703 ns/day, 6.481 hours/ns, 42.862 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.123     | 23.123     | 23.123     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090071   | 0.090071   | 0.090071   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10471    | 0.10471    | 0.10471    |   0.0 |  0.45
Other   |            | 0.0127     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6826 ave 6826 max 6826 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:  552248 ave 552248 max 552248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552248
Ave neighs/atom = 276.124
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 = 292.755448597101, Press = -10.4291026352821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13271.156   -13271.156    -13345.86    -13345.86    289.11171    289.11171    31223.036    31223.036    2137.6157    2137.6157 
   11000   -13268.587   -13268.587   -13345.347   -13345.347    297.07204    297.07204    31181.297    31181.297    5767.7232    5767.7232 
Loop time of 23.2946 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.709 ns/day, 6.471 hours/ns, 42.928 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    | 23.038     | 23.038     | 23.038     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079624   | 0.079624   | 0.079624   |   0.0 |  0.34
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16453    | 0.16453    | 0.16453    |   0.0 |  0.71
Other   |            | 0.01268    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6797 ave 6797 max 6797 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:  553128 ave 553128 max 553128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553128
Ave neighs/atom = 276.564
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 = 292.296653152037, Press = 1.25161866351691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13268.587   -13268.587   -13345.347   -13345.347    297.07204    297.07204    31181.297    31181.297    5767.7232    5767.7232 
   12000   -13270.103   -13270.103   -13343.913   -13343.913    285.65157    285.65157    31231.715    31231.715    1570.3685    1570.3685 
Loop time of 22.6547 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.814 ns/day, 6.293 hours/ns, 44.141 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.318     | 22.318     | 22.318     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099773   | 0.099773   | 0.099773   |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20438    | 0.20438    | 0.20438    |   0.0 |  0.90
Other   |            | 0.03266    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6835 ave 6835 max 6835 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:  552976 ave 552976 max 552976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552976
Ave neighs/atom = 276.488
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 = 292.4581792291, Press = 3.24374105635409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13270.103   -13270.103   -13343.913   -13343.913    285.65157    285.65157    31231.715    31231.715    1570.3685    1570.3685 
   13000   -13271.272   -13271.272   -13346.035   -13346.035    289.33806    289.33806    31246.106    31246.106   -101.90799   -101.90799 
Loop time of 23.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.722 ns/day, 6.449 hours/ns, 43.074 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.809     | 22.809     | 22.809     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099772   | 0.099772   | 0.099772   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27464    | 0.27464    | 0.27464    |   0.0 |  1.18
Other   |            | 0.03262    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6806 ave 6806 max 6806 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:  553090 ave 553090 max 553090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553090
Ave neighs/atom = 276.545
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 = 292.620263943318, Press = 1.26046330182816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13271.272   -13271.272   -13346.035   -13346.035    289.33806    289.33806    31246.106    31246.106   -101.90799   -101.90799 
   14000   -13269.132   -13269.132   -13344.424   -13344.424    291.38723    291.38723    31265.001    31265.001   -1539.4141   -1539.4141 
Loop time of 22.2521 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.883 ns/day, 6.181 hours/ns, 44.940 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    | 21.955     | 21.955     | 21.955     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099847   | 0.099847   | 0.099847   |   0.0 |  0.45
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16447    | 0.16447    | 0.16447    |   0.0 |  0.74
Other   |            | 0.03255    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6803 ave 6803 max 6803 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:  553550 ave 553550 max 553550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553550
Ave neighs/atom = 276.775
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 = 292.554151629101, Press = -0.0793404961457343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13269.132   -13269.132   -13344.424   -13344.424    291.38723    291.38723    31265.001    31265.001   -1539.4141   -1539.4141 
   15000   -13268.857   -13268.857   -13344.193   -13344.193    291.56151    291.56151    31276.642    31276.642   -2377.7834   -2377.7834 
Loop time of 22.368 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.863 ns/day, 6.213 hours/ns, 44.707 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    | 22         | 22         | 22         |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090007   | 0.090007   | 0.090007   |   0.0 |  0.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24496    | 0.24496    | 0.24496    |   0.0 |  1.10
Other   |            | 0.03261    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6812 ave 6812 max 6812 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:  552460 ave 552460 max 552460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552460
Ave neighs/atom = 276.23
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 = 292.481316084876, Press = -6.54502827413448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13268.857   -13268.857   -13344.193   -13344.193    291.56151    291.56151    31276.642    31276.642   -2377.7834   -2377.7834 
   16000   -13269.941   -13269.941   -13345.924   -13345.924    294.06086    294.06086    31244.798    31244.798    142.55957    142.55957 
Loop time of 22.503 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.839 ns/day, 6.251 hours/ns, 44.438 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    | 22.141     | 22.141     | 22.141     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1798     | 0.1798     | 0.1798     |   0.0 |  0.80
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.12432    | 0.12432    | 0.12432    |   0.0 |  0.55
Other   |            | 0.05745    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  552612 ave 552612 max 552612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552612
Ave neighs/atom = 276.306
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 = 292.593052949861, Press = -9.96338806143919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13269.941   -13269.941   -13345.924   -13345.924    294.06086    294.06086    31244.798    31244.798    142.55957    142.55957 
   17000   -13270.269   -13270.269   -13346.207   -13346.207    293.88803    293.88803    31235.965    31235.965    816.73754    816.73754 
Loop time of 22.7379 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.800 ns/day, 6.316 hours/ns, 43.979 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.461     | 22.461     | 22.461     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059464   | 0.059464   | 0.059464   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18436    | 0.18436    | 0.18436    |   0.0 |  0.81
Other   |            | 0.0327     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6803 ave 6803 max 6803 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:  552924 ave 552924 max 552924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552924
Ave neighs/atom = 276.462
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 = 292.613802644552, Press = -4.54068128461346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13270.269   -13270.269   -13346.207   -13346.207    293.88803    293.88803    31235.965    31235.965    816.73754    816.73754 
   18000    -13266.44    -13266.44   -13342.744   -13342.744    295.30379    295.30379    31233.246    31233.246    1697.1371    1697.1371 
Loop time of 22.214 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.889 ns/day, 6.171 hours/ns, 45.017 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.822     | 21.822     | 21.822     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079772   | 0.079772   | 0.079772   |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23962    | 0.23962    | 0.23962    |   0.0 |  1.08
Other   |            | 0.07272    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6816 ave 6816 max 6816 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:  552858 ave 552858 max 552858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552858
Ave neighs/atom = 276.429
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 = 292.844316409927, Press = -0.483331567749822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13266.44    -13266.44   -13342.744   -13342.744    295.30379    295.30379    31233.246    31233.246    1697.1371    1697.1371 
   19000   -13269.952   -13269.952   -13344.282   -13344.282    287.66731    287.66731    31246.082    31246.082     124.3381     124.3381 
Loop time of 22.0309 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.922 ns/day, 6.120 hours/ns, 45.391 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.804     | 21.804     | 21.804     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079509   | 0.079509   | 0.079509   |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12434    | 0.12434    | 0.12434    |   0.0 |  0.56
Other   |            | 0.0228     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  552960 ave 552960 max 552960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552960
Ave neighs/atom = 276.48
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 = 292.772749058724, Press = 0.14390391811103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13269.952   -13269.952   -13344.282   -13344.282    287.66731    287.66731    31246.082    31246.082     124.3381     124.3381 
   20000   -13269.172   -13269.172   -13345.442   -13345.442    295.17391    295.17391    31264.376    31264.376   -1539.8209   -1539.8209 
Loop time of 21.9688 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.933 ns/day, 6.102 hours/ns, 45.519 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    | 21.681     | 21.681     | 21.681     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039678   | 0.039678   | 0.039678   |   0.0 |  0.18
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21524    | 0.21524    | 0.21524    |   0.0 |  0.98
Other   |            | 0.03284    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  552786 ave 552786 max 552786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552786
Ave neighs/atom = 276.393
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 = 292.851659182528, Press = 0.280977124600483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13269.172   -13269.172   -13345.442   -13345.442    295.17391    295.17391    31264.376    31264.376   -1539.8209   -1539.8209 
   21000   -13265.238   -13265.238   -13342.662   -13342.662    299.64104    299.64104    31274.667    31274.667   -1962.7741   -1962.7741 
Loop time of 21.3608 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.045 ns/day, 5.934 hours/ns, 46.815 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.104     | 21.104     | 21.104     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099591   | 0.099591   | 0.099591   |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12452    | 0.12452    | 0.12452    |   0.0 |  0.58
Other   |            | 0.03279    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6818 ave 6818 max 6818 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:  552648 ave 552648 max 552648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552648
Ave neighs/atom = 276.324
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 = 292.948008479684, Press = -1.72965716423034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13265.238   -13265.238   -13342.662   -13342.662    299.64104    299.64104    31274.667    31274.667   -1962.7741   -1962.7741 
   22000   -13268.101   -13268.101    -13342.72    -13342.72    288.78456    288.78456    31265.412    31265.412   -1295.4785   -1295.4785 
Loop time of 21.0141 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.112 ns/day, 5.837 hours/ns, 47.587 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.696     | 20.696     | 20.696     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10001    | 0.10001    | 0.10001    |   0.0 |  0.48
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.18491    | 0.18491    | 0.18491    |   0.0 |  0.88
Other   |            | 0.03266    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  552602 ave 552602 max 552602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552602
Ave neighs/atom = 276.301
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 = 292.948715506752, Press = -3.88048962327969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13268.101   -13268.101    -13342.72    -13342.72    288.78456    288.78456    31265.412    31265.412   -1295.4785   -1295.4785 
   23000   -13269.774   -13269.774    -13345.32    -13345.32    292.37169    292.37169    31241.339    31241.339    442.38625    442.38625 
Loop time of 22.0681 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.915 ns/day, 6.130 hours/ns, 45.314 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.811     | 21.811     | 21.811     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09972    | 0.09972    | 0.09972    |   0.0 |  0.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10475    | 0.10475    | 0.10475    |   0.0 |  0.47
Other   |            | 0.05264    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  552778 ave 552778 max 552778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552778
Ave neighs/atom = 276.389
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.785147793433, Press = -4.09742510135674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13269.774   -13269.774    -13345.32    -13345.32    292.37169    292.37169    31241.339    31241.339    442.38625    442.38625 
   24000   -13269.862   -13269.862   -13346.163   -13346.163    295.29195    295.29195    31225.875    31225.875    1969.4706    1969.4706 
Loop time of 21.1168 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.092 ns/day, 5.866 hours/ns, 47.356 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.878     | 20.878     | 20.878     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061141   | 0.061141   | 0.061141   |   0.0 |  0.29
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.12493    | 0.12493    | 0.12493    |   0.0 |  0.59
Other   |            | 0.0529     |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6806 ave 6806 max 6806 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:  553282 ave 553282 max 553282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553282
Ave neighs/atom = 276.641
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 = 292.76538380343, Press = -2.46081496833606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13269.862   -13269.862   -13346.163   -13346.163    295.29195    295.29195    31225.875    31225.875    1969.4706    1969.4706 
   25000   -13265.808   -13265.808   -13342.111   -13342.111    295.30152    295.30152    31231.701    31231.701    1938.2624    1938.2624 
Loop time of 21.993 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.929 ns/day, 6.109 hours/ns, 45.469 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.773     | 21.773     | 21.773     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083367   | 0.083367   | 0.083367   |   0.0 |  0.38
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.12449    | 0.12449    | 0.12449    |   0.0 |  0.57
Other   |            | 0.01259    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  553460 ave 553460 max 553460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553460
Ave neighs/atom = 276.73
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 = 292.819280454383, Press = -0.874817182029755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13265.808   -13265.808   -13342.111   -13342.111    295.30152    295.30152    31231.701    31231.701    1938.2624    1938.2624 
   26000   -13267.632   -13267.632   -13342.395   -13342.395    289.33771    289.33771    31251.186    31251.186    12.254172    12.254172 
Loop time of 21.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.974 ns/day, 6.039 hours/ns, 45.997 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.522     | 21.522     | 21.522     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039952   | 0.039952   | 0.039952   |   0.0 |  0.18
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1659     | 0.1659     | 0.1659     |   0.0 |  0.76
Other   |            | 0.01286    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6806 ave 6806 max 6806 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:  553240 ave 553240 max 553240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553240
Ave neighs/atom = 276.62
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 = 292.839091974405, Press = 0.143993114740358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13267.632   -13267.632   -13342.395   -13342.395    289.33771    289.33771    31251.186    31251.186    12.254172    12.254172 
   27000   -13271.631   -13271.631   -13347.397   -13347.397    293.22136    293.22136    31252.514    31252.514   -790.36176   -790.36176 
Loop time of 20.3823 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.239 ns/day, 5.662 hours/ns, 49.062 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    | 20.066     | 20.066     | 20.066     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079304   | 0.079304   | 0.079304   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2245     | 0.2245     | 0.2245     |   0.0 |  1.10
Other   |            | 0.01276    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  552952 ave 552952 max 552952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552952
Ave neighs/atom = 276.476
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 = 292.789539392032, Press = -0.579853825891972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13271.631   -13271.631   -13347.397   -13347.397    293.22136    293.22136    31252.514    31252.514   -790.36176   -790.36176 
   28000   -13268.594   -13268.594   -13344.233   -13344.233    292.73078    292.73078    31271.419    31271.419    -2020.853    -2020.853 
Loop time of 20.4399 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.227 ns/day, 5.678 hours/ns, 48.924 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    | 20.062     | 20.062     | 20.062     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12007    | 0.12007    | 0.12007    |   0.0 |  0.59
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20487    | 0.20487    | 0.20487    |   0.0 |  1.00
Other   |            | 0.05281    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 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:  553204 ave 553204 max 553204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553204
Ave neighs/atom = 276.602
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 = 292.759649625713, Press = -1.88224593082559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13268.594   -13268.594   -13344.233   -13344.233    292.73078    292.73078    31271.419    31271.419    -2020.853    -2020.853 
   29000   -13266.523   -13266.523   -13343.429   -13343.429    297.63549    297.63549    31263.524    31263.524   -1235.6912   -1235.6912 
Loop time of 19.35 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.465 ns/day, 5.375 hours/ns, 51.680 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    | 19.112     | 19.112     | 19.112     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080373   | 0.080373   | 0.080373   |   0.0 |  0.42
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14509    | 0.14509    | 0.14509    |   0.0 |  0.75
Other   |            | 0.01265    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  552336 ave 552336 max 552336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552336
Ave neighs/atom = 276.168
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 = 292.683454656787, Press = -3.27563591911099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13266.523   -13266.523   -13343.429   -13343.429    297.63549    297.63549    31263.524    31263.524   -1235.6912   -1235.6912 
   30000   -13269.822   -13269.822   -13345.047   -13345.047    291.12617    291.12617    31242.282    31242.282    449.32003    449.32003 
Loop time of 18.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.578 ns/day, 5.243 hours/ns, 52.986 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.616     | 18.616     | 18.616     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05962    | 0.05962    | 0.05962    |   0.0 |  0.32
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16505    | 0.16505    | 0.16505    |   0.0 |  0.87
Other   |            | 0.03262    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6815 ave 6815 max 6815 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:  552506 ave 552506 max 552506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552506
Ave neighs/atom = 276.253
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 = 292.754074906997, Press = -3.06742377733884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13269.822   -13269.822   -13345.047   -13345.047    291.12617    291.12617    31242.282    31242.282    449.32003    449.32003 
   31000   -13266.779   -13266.779   -13341.203   -13341.203    288.03013    288.03013    31223.971    31223.971    2566.4625    2566.4625 
Loop time of 18.6956 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.621 ns/day, 5.193 hours/ns, 53.489 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.519     | 18.519     | 18.519     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05943    | 0.05943    | 0.05943    |   0.0 |  0.32
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.08489    | 0.08489    | 0.08489    |   0.0 |  0.45
Other   |            | 0.03254    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  553018 ave 553018 max 553018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553018
Ave neighs/atom = 276.509
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 = 292.807114268472, Press = -0.631532580583007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13266.779   -13266.779   -13341.203   -13341.203    288.03013    288.03013    31223.971    31223.971    2566.4625    2566.4625 
   32000   -13269.003   -13269.003    -13343.15    -13343.15    286.95342    286.95342    31244.434    31244.434    500.45585    500.45585 
Loop time of 18.5993 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.645 ns/day, 5.166 hours/ns, 53.765 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.342     | 18.342     | 18.342     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1195     | 0.1195     | 0.1195     |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10483    | 0.10483    | 0.10483    |   0.0 |  0.56
Other   |            | 0.03274    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6813 ave 6813 max 6813 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:  552860 ave 552860 max 552860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552860
Ave neighs/atom = 276.43
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 = 292.822327489351, Press = -0.141956727938637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13269.003   -13269.003    -13343.15    -13343.15    286.95342    286.95342    31244.434    31244.434    500.45585    500.45585 
   33000   -13267.094   -13267.094   -13342.967   -13342.967    293.63574    293.63574    31255.726    31255.726   -397.08932   -397.08932 
Loop time of 17.3572 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.978 ns/day, 4.821 hours/ns, 57.613 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.121     | 17.121     | 17.121     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059546   | 0.059546   | 0.059546   |   0.0 |  0.34
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16438    | 0.16438    | 0.16438    |   0.0 |  0.95
Other   |            | 0.01262    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6810 ave 6810 max 6810 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:  552978 ave 552978 max 552978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552978
Ave neighs/atom = 276.489
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 = 292.82225684639, Press = -0.716510841445614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13267.094   -13267.094   -13342.967   -13342.967    293.63574    293.63574    31255.726    31255.726   -397.08932   -397.08932 
   34000   -13269.798   -13269.798    -13344.19    -13344.19    287.90472    287.90472    31261.069    31261.069   -1202.1042   -1202.1042 
Loop time of 15.4188 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.604 ns/day, 4.283 hours/ns, 64.856 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.163     | 15.163     | 15.163     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059207   | 0.059207   | 0.059207   |   0.0 |  0.38
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12438    | 0.12438    | 0.12438    |   0.0 |  0.81
Other   |            | 0.07258    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 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:  552980 ave 552980 max 552980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552980
Ave neighs/atom = 276.49
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 = 292.802288293219, Press = -0.948929747857084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13269.798   -13269.798    -13344.19    -13344.19    287.90472    287.90472    31261.069    31261.069   -1202.1042   -1202.1042 
   35000   -13265.758   -13265.758   -13343.738   -13343.738     301.7915     301.7915    31265.295    31265.295   -1257.5375   -1257.5375 
Loop time of 16.2617 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.313 ns/day, 4.517 hours/ns, 61.494 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.965     | 15.965     | 15.965     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059089   | 0.059089   | 0.059089   |   0.0 |  0.36
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22502    | 0.22502    | 0.22502    |   0.0 |  1.38
Other   |            | 0.01276    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6816 ave 6816 max 6816 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:  552674 ave 552674 max 552674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552674
Ave neighs/atom = 276.337
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 = 292.832148881148, Press = -1.27211859403523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13265.758   -13265.758   -13343.738   -13343.738     301.7915     301.7915    31265.295    31265.295   -1257.5375   -1257.5375 
   36000   -13268.555   -13268.555   -13345.354   -13345.354    297.21876    297.21876      31250.7      31250.7   -302.63066   -302.63066 
Loop time of 16.0679 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.377 ns/day, 4.463 hours/ns, 62.236 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.849     | 15.849     | 15.849     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059158   | 0.059158   | 0.059158   |   0.0 |  0.37
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.14438    | 0.14438    | 0.14438    |   0.0 |  0.90
Other   |            | 0.01569    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 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:  552934 ave 552934 max 552934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552934
Ave neighs/atom = 276.467
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 = 292.869682117612, Press = -1.26471655061194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13268.555   -13268.555   -13345.354   -13345.354    297.21876    297.21876      31250.7      31250.7   -302.63066   -302.63066 
   37000   -13268.924   -13268.924   -13344.356   -13344.356    291.92922    291.92922    31243.816    31243.816    510.32383    510.32383 
Loop time of 15.8596 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.448 ns/day, 4.405 hours/ns, 63.053 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.623     | 15.623     | 15.623     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03956    | 0.03956    | 0.03956    |   0.0 |  0.25
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18428    | 0.18428    | 0.18428    |   0.0 |  1.16
Other   |            | 0.01259    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  553226 ave 553226 max 553226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553226
Ave neighs/atom = 276.613
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 = 292.927911075387, Press = -0.669150946087409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13268.924   -13268.924   -13344.356   -13344.356    291.92922    291.92922    31243.816    31243.816    510.32383    510.32383 
   38000   -13264.628   -13264.628   -13342.594   -13342.594     301.7328     301.7328    31251.575    31251.575    91.688556    91.688556 
Loop time of 14.1905 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.089 ns/day, 3.942 hours/ns, 70.469 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.054     | 14.054     | 14.054     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038953   | 0.038953   | 0.038953   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.084459   | 0.084459   | 0.084459   |   0.0 |  0.60
Other   |            | 0.01328    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 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:  553276 ave 553276 max 553276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553276
Ave neighs/atom = 276.638
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 = 292.989210703492, Press = -1.09451606722465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13264.628   -13264.628   -13342.594   -13342.594     301.7328     301.7328    31251.575    31251.575    91.688556    91.688556 
   39000   -13266.914   -13266.914   -13343.352   -13343.352    295.82394    295.82394    31248.577    31248.577    95.840754    95.840754 
Loop time of 16.1561 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.348 ns/day, 4.488 hours/ns, 61.896 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    | 15.942     | 15.942     | 15.942     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07886    | 0.07886    | 0.07886    |   0.0 |  0.49
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.10316    | 0.10316    | 0.10316    |   0.0 |  0.64
Other   |            | 0.03253    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6804 ave 6804 max 6804 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:  553084 ave 553084 max 553084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553084
Ave neighs/atom = 276.542
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 = 293.032639966989, Press = -1.25253067835921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13266.914   -13266.914   -13343.352   -13343.352    295.82394    295.82394    31248.577    31248.577    95.840754    95.840754 
   40000   -13269.391   -13269.391   -13345.169   -13345.169     293.2695     293.2695     31220.82     31220.82    2377.8687    2377.8687 
Loop time of 15.352 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.628 ns/day, 4.264 hours/ns, 65.138 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.076     | 15.076     | 15.076     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09918    | 0.09918    | 0.09918    |   0.0 |  0.65
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1643     | 0.1643     | 0.1643     |   0.0 |  1.07
Other   |            | 0.01262    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  553104 ave 553104 max 553104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553104
Ave neighs/atom = 276.552
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 = 293.022354006046, Press = -1.00968882020405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13269.391   -13269.391   -13345.169   -13345.169     293.2695     293.2695     31220.82     31220.82    2377.8687    2377.8687 
   41000   -13269.216   -13269.216   -13345.633   -13345.633      295.741      295.741    31212.395    31212.395    3233.5274    3233.5274 
Loop time of 18.9395 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.562 ns/day, 5.261 hours/ns, 52.800 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.724     | 18.724     | 18.724     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059108   | 0.059108   | 0.059108   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14413    | 0.14413    | 0.14413    |   0.0 |  0.76
Other   |            | 0.0125     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  553454 ave 553454 max 553454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553454
Ave neighs/atom = 276.727
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 = 293.03188305475, Press = 0.582698521468987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13269.216   -13269.216   -13345.633   -13345.633      295.741      295.741    31212.395    31212.395    3233.5274    3233.5274 
   42000   -13268.652   -13268.652   -13345.451   -13345.451    297.22082    297.22082    31233.725    31233.725    1159.8418    1159.8418 
Loop time of 16.2321 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.323 ns/day, 4.509 hours/ns, 61.606 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.973     | 15.973     | 15.973     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.75
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12419    | 0.12419    | 0.12419    |   0.0 |  0.77
Other   |            | 0.01271    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  553792 ave 553792 max 553792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553792
Ave neighs/atom = 276.896
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 = 292.992327358148, Press = 1.12975903421841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13268.652   -13268.652   -13345.451   -13345.451    297.22082    297.22082    31233.725    31233.725    1159.8418    1159.8418 
   43000   -13273.749   -13273.749   -13346.358   -13346.358    281.00196    281.00196    31250.381    31250.381   -489.72761   -489.72761 
Loop time of 13.5352 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.383 ns/day, 3.760 hours/ns, 73.881 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.317     | 13.317     | 13.317     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058881   | 0.058881   | 0.058881   |   0.0 |  0.44
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.14629    | 0.14629    | 0.14629    |   0.0 |  1.08
Other   |            | 0.01275    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  553030 ave 553030 max 553030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553030
Ave neighs/atom = 276.515
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 = 292.971971401286, Press = 0.266248431641032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13273.749   -13273.749   -13346.358   -13346.358    281.00196    281.00196    31250.381    31250.381   -489.72761   -489.72761 
   44000   -13267.944   -13267.944    -13345.78    -13345.78    301.23532    301.23532    31262.507    31262.507   -1286.7836   -1286.7836 
Loop time of 19.0688 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.531 ns/day, 5.297 hours/ns, 52.442 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.753     | 18.753     | 18.753     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13896    | 0.13896    | 0.13896    |   0.0 |  0.73
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14426    | 0.14426    | 0.14426    |   0.0 |  0.76
Other   |            | 0.03244    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6814 ave 6814 max 6814 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:  553014 ave 553014 max 553014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553014
Ave neighs/atom = 276.507
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 = 292.929072273335, Press = -0.0610044015879164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13267.944   -13267.944    -13345.78    -13345.78    301.23532    301.23532    31262.507    31262.507   -1286.7836   -1286.7836 
   45000   -13271.042   -13271.042   -13345.527   -13345.527    288.26454    288.26454    31263.756    31263.756   -1506.7606   -1506.7606 
Loop time of 19.358 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.463 ns/day, 5.377 hours/ns, 51.658 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    | 19.082     | 19.082     | 19.082     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098664   | 0.098664   | 0.098664   |   0.0 |  0.51
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16443    | 0.16443    | 0.16443    |   0.0 |  0.85
Other   |            | 0.01253    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6809 ave 6809 max 6809 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:  552772 ave 552772 max 552772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552772
Ave neighs/atom = 276.386
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 = 292.962439798024, Press = -0.957237340915459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13271.042   -13271.042   -13345.527   -13345.527    288.26454    288.26454    31263.756    31263.756   -1506.7606   -1506.7606 
   46000   -13265.726   -13265.726   -13342.643   -13342.643    297.67652    297.67652    31267.267    31267.267   -1266.1523   -1266.1523 
Loop time of 19.203 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.499 ns/day, 5.334 hours/ns, 52.075 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.948     | 18.948     | 18.948     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058896   | 0.058896   | 0.058896   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16395    | 0.16395    | 0.16395    |   0.0 |  0.85
Other   |            | 0.03237    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6807 ave 6807 max 6807 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:  552880 ave 552880 max 552880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552880
Ave neighs/atom = 276.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.996669828694, Press = -1.01539586727682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13265.726   -13265.726   -13342.643   -13342.643    297.67652    297.67652    31267.267    31267.267   -1266.1523   -1266.1523 
   47000   -13271.285   -13271.285   -13347.363   -13347.363    294.43004    294.43004    31271.761    31271.761   -2437.7211   -2437.7211 
Loop time of 17.9335 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.818 ns/day, 4.982 hours/ns, 55.762 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.738     | 17.738     | 17.738     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058962   | 0.058962   | 0.058962   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12438    | 0.12438    | 0.12438    |   0.0 |  0.69
Other   |            | 0.0124     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 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:  552890 ave 552890 max 552890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552890
Ave neighs/atom = 276.445
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 = 293.010847678592, Press = -1.65524286596256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -13271.285   -13271.285   -13347.363   -13347.363    294.43004    294.43004    31271.761    31271.761   -2437.7211   -2437.7211 
   48000   -13268.399   -13268.399   -13346.126   -13346.126    300.81224    300.81224    31254.198    31254.198   -662.11868   -662.11868 
Loop time of 19.2595 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.486 ns/day, 5.350 hours/ns, 51.922 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.882     | 18.882     | 18.882     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099051   | 0.099051   | 0.099051   |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22533    | 0.22533    | 0.22533    |   0.0 |  1.17
Other   |            | 0.05298    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6805 ave 6805 max 6805 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:  552792 ave 552792 max 552792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552792
Ave neighs/atom = 276.396
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 = 292.971438527319, Press = -1.83252308215531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13268.399   -13268.399   -13346.126   -13346.126    300.81224    300.81224    31254.198    31254.198   -662.11868   -662.11868 
   49000   -13270.519   -13270.519   -13346.282   -13346.282    293.20958    293.20958    31222.865    31222.865    2173.7845    2173.7845 
Loop time of 19.3166 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.473 ns/day, 5.366 hours/ns, 51.769 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.091     | 19.091     | 19.091     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088735   | 0.088735   | 0.088735   |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12454    | 0.12454    | 0.12454    |   0.0 |  0.64
Other   |            | 0.01241    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6806 ave 6806 max 6806 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:  553102 ave 553102 max 553102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553102
Ave neighs/atom = 276.551
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 = 292.951537639049, Press = -1.27296005742753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -13270.519   -13270.519   -13346.282   -13346.282    293.20958    293.20958    31222.865    31222.865    2173.7845    2173.7845 
   50000   -13268.594   -13268.594   -13343.982   -13343.982    291.76072    291.76072    31212.798    31212.798    3332.3272    3332.3272 
Loop time of 19.1327 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.516 ns/day, 5.315 hours/ns, 52.267 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.776     | 18.776     | 18.776     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13904    | 0.13904    | 0.13904    |   0.0 |  0.73
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20469    | 0.20469    | 0.20469    |   0.0 |  1.07
Other   |            | 0.01264    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6820 ave 6820 max 6820 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:  553396 ave 553396 max 553396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553396
Ave neighs/atom = 276.698
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 = 293.010888231308, Press = -0.27523326604064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -13268.594   -13268.594   -13343.982   -13343.982    291.76072    291.76072    31212.798    31212.798    3332.3272    3332.3272 
   51000   -13267.382   -13267.382   -13343.833   -13343.833    295.87266    295.87266    31233.219    31233.219     1465.338     1465.338 
Loop time of 17.4782 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.943 ns/day, 4.855 hours/ns, 57.214 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.242     | 17.242     | 17.242     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038991   | 0.038991   | 0.038991   |   0.0 |  0.22
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18442    | 0.18442    | 0.18442    |   0.0 |  1.06
Other   |            | 0.01234    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6815 ave 6815 max 6815 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:  553430 ave 553430 max 553430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553430
Ave neighs/atom = 276.715
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 = 293.024479566238, Press = 0.469597227762223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -13267.382   -13267.382   -13343.833   -13343.833    295.87266    295.87266    31233.219    31233.219     1465.338     1465.338 
   52000   -13270.554   -13270.554   -13344.855   -13344.855    287.55254    287.55254    31254.786    31254.786   -654.60273   -654.60273 
Loop time of 17.8648 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.836 ns/day, 4.962 hours/ns, 55.976 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.629     | 17.629     | 17.629     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05898    | 0.05898    | 0.05898    |   0.0 |  0.33
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.1439     | 0.1439     | 0.1439     |   0.0 |  0.81
Other   |            | 0.03242    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6820 ave 6820 max 6820 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:  553120 ave 553120 max 553120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553120
Ave neighs/atom = 276.56
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 = 293.003023907404, Press = 0.308845142118933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -13270.554   -13270.554   -13344.855   -13344.855    287.55254    287.55254    31254.786    31254.786   -654.60273   -654.60273 
   53000   -13268.736   -13268.736   -13344.734   -13344.734    294.11717    294.11717    31256.326    31256.326   -720.10975   -720.10975 
Loop time of 18.03 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.792 ns/day, 5.008 hours/ns, 55.463 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    | 17.853     | 17.853     | 17.853     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058774   | 0.058774   | 0.058774   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10419    | 0.10419    | 0.10419    |   0.0 |  0.58
Other   |            | 0.01416    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6797 ave 6797 max 6797 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:  552848 ave 552848 max 552848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552848
Ave neighs/atom = 276.424
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 = 292.983729333309, Press = -0.265695682416185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -13268.736   -13268.736   -13344.734   -13344.734    294.11717    294.11717    31256.326    31256.326   -720.10975   -720.10975 
   54000   -13268.449   -13268.449   -13345.272   -13345.272    297.31318    297.31318     31260.04     31260.04   -1158.0186   -1158.0186 
Loop time of 17.7993 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.854 ns/day, 4.944 hours/ns, 56.182 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.563     | 17.563     | 17.563     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05919    | 0.05919    | 0.05919    |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14416    | 0.14416    | 0.14416    |   0.0 |  0.81
Other   |            | 0.03254    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6818 ave 6818 max 6818 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:  552986 ave 552986 max 552986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552986
Ave neighs/atom = 276.493
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 = 292.990339549127, Press = -0.505044510118412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -13268.449   -13268.449   -13345.272   -13345.272    297.31318    297.31318     31260.04     31260.04   -1158.0186   -1158.0186 
   55000   -13269.096   -13269.096   -13344.689   -13344.689    292.55521    292.55521    31252.749    31252.749   -366.60472   -366.60472 
Loop time of 17.7004 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.881 ns/day, 4.917 hours/ns, 56.496 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.424     | 17.424     | 17.424     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079341   | 0.079341   | 0.079341   |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1844     | 0.1844     | 0.1844     |   0.0 |  1.04
Other   |            | 0.01241    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  553000 ave 553000 max 553000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553000
Ave neighs/atom = 276.5
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 = 293.000314822981, Press = -0.718922604275217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -13269.096   -13269.096   -13344.689   -13344.689    292.55521    292.55521    31252.749    31252.749   -366.60472   -366.60472 
   56000   -13267.637   -13267.637   -13342.776   -13342.776    290.79345    290.79345    31254.653    31254.653   -275.42216   -275.42216 
Loop time of 18.5775 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.651 ns/day, 5.160 hours/ns, 53.829 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.342     | 18.342     | 18.342     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058791   | 0.058791   | 0.058791   |   0.0 |  0.32
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16448    | 0.16448    | 0.16448    |   0.0 |  0.89
Other   |            | 0.01245    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6818 ave 6818 max 6818 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:  553136 ave 553136 max 553136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553136
Ave neighs/atom = 276.568
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 = 292.989808992255, Press = -0.944620043423439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -13267.637   -13267.637   -13342.776   -13342.776    290.79345    290.79345    31254.653    31254.653   -275.42216   -275.42216 
   57000   -13272.142   -13272.142    -13346.11    -13346.11    286.26505    286.26505    31234.309    31234.309    1016.2186    1016.2186 
Loop time of 16.7487 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.159 ns/day, 4.652 hours/ns, 59.706 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.472     | 16.472     | 16.472     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078915   | 0.078915   | 0.078915   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18484    | 0.18484    | 0.18484    |   0.0 |  1.10
Other   |            | 0.01249    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6807 ave 6807 max 6807 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:  553076 ave 553076 max 553076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553076
Ave neighs/atom = 276.538
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 = 292.965019811454, Press = -1.62483203221735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -13272.142   -13272.142    -13346.11    -13346.11    286.26505    286.26505    31234.309    31234.309    1016.2186    1016.2186 
   58000   -13266.967   -13266.967   -13342.985   -13342.985    294.19822    294.19822    31218.542    31218.542    2972.9064    2972.9064 
Loop time of 18.3834 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.700 ns/day, 5.106 hours/ns, 54.397 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.066     | 18.066     | 18.066     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059254   | 0.059254   | 0.059254   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18507    | 0.18507    | 0.18507    |   0.0 |  1.01
Other   |            | 0.07287    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6825 ave 6825 max 6825 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:  553254 ave 553254 max 553254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553254
Ave neighs/atom = 276.627
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 = 292.944507199939, Press = -0.904270742085474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -13266.967   -13266.967   -13342.985   -13342.985    294.19822    294.19822    31218.542    31218.542    2972.9064    2972.9064 
   59000   -13271.614   -13271.614   -13346.121   -13346.121    288.34926    288.34926     31214.07     31214.07     2953.559     2953.559 
Loop time of 17.8281 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.846 ns/day, 4.952 hours/ns, 56.091 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.532     | 17.532     | 17.532     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058739   | 0.058739   | 0.058739   |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20434    | 0.20434    | 0.20434    |   0.0 |  1.15
Other   |            | 0.03253    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6812 ave 6812 max 6812 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:  553492 ave 553492 max 553492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553492
Ave neighs/atom = 276.746
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 = 292.941636742398, Press = -0.109031278163656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -13271.614   -13271.614   -13346.121   -13346.121    288.34926    288.34926     31214.07     31214.07     2953.559     2953.559 
   60000   -13268.941   -13268.941   -13346.751   -13346.751    301.13345    301.13345     31239.81     31239.81    490.73208    490.73208 
Loop time of 17.1599 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.035 ns/day, 4.767 hours/ns, 58.276 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.906     | 16.906     | 16.906     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058416   | 0.058416   | 0.058416   |   0.0 |  0.34
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1432     | 0.1432     | 0.1432     |   0.0 |  0.83
Other   |            | 0.05231    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6815 ave 6815 max 6815 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:  553498 ave 553498 max 553498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553498
Ave neighs/atom = 276.749
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 = 292.965758995403, Press = -0.441072706334126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -13268.941   -13268.941   -13346.751   -13346.751    301.13345    301.13345     31239.81     31239.81    490.73208    490.73208 
   61000   -13267.355   -13267.355   -13342.962   -13342.962    292.60396    292.60396    31249.255    31249.255    76.712058    76.712058 
Loop time of 16.6923 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.176 ns/day, 4.637 hours/ns, 59.908 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.392     | 16.392     | 16.392     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16435    | 0.16435    | 0.16435    |   0.0 |  0.98
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.12389    | 0.12389    | 0.12389    |   0.0 |  0.74
Other   |            | 0.01235    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  553030 ave 553030 max 553030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553030
Ave neighs/atom = 276.515
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 = 292.98999711411, Press = -0.445745020359835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -13267.355   -13267.355   -13342.962   -13342.962    292.60396    292.60396    31249.255    31249.255    76.712058    76.712058 
   62000   -13269.245   -13269.245   -13344.048   -13344.048    289.49397    289.49397    31237.089    31237.089    1029.8579    1029.8579 
Loop time of 18.9636 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.556 ns/day, 5.268 hours/ns, 52.733 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.707     | 18.707     | 18.707     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039231   | 0.039231   | 0.039231   |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18514    | 0.18514    | 0.18514    |   0.0 |  0.98
Other   |            | 0.03265    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  553036 ave 553036 max 553036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553036
Ave neighs/atom = 276.518
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 = 293.005421629682, Press = -0.381041918096429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -13269.245   -13269.245   -13344.048   -13344.048    289.49397    289.49397    31237.089    31237.089    1029.8579    1029.8579 
   63000   -13267.925   -13267.925   -13344.334   -13344.334    295.70957    295.70957    31244.759    31244.759    398.14837    398.14837 
Loop time of 18.1688 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.755 ns/day, 5.047 hours/ns, 55.040 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.906     | 17.906     | 17.906     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081247   | 0.081247   | 0.081247   |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.16849    | 0.16849    | 0.16849    |   0.0 |  0.93
Other   |            | 0.01254    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 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:  553070 ave 553070 max 553070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553070
Ave neighs/atom = 276.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.985503985719, Press = -0.396908763857212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -13267.925   -13267.925   -13344.334   -13344.334    295.70957    295.70957    31244.759    31244.759    398.14837    398.14837 
   64000   -13272.789   -13272.789   -13345.929   -13345.929    283.05939    283.05939    31242.603    31242.603    133.89043    133.89043 
Loop time of 16.5137 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.232 ns/day, 4.587 hours/ns, 60.556 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.278     | 16.278     | 16.278     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058556   | 0.058556   | 0.058556   |   0.0 |  0.35
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1644     | 0.1644     | 0.1644     |   0.0 |  1.00
Other   |            | 0.01243    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6802 ave 6802 max 6802 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:  553096 ave 553096 max 553096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553096
Ave neighs/atom = 276.548
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31248.1599333927

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0