# 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 3.52732940018177*${_u_distance}
variable latticeconst_converted equal 3.52732940018177*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52732940018177
Lattice spacing in x,y,z = 3.52733 3.52733 3.52733
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000486135 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43887.2182781029    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*1*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43887.2182781029*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43887.2182781029 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.1329
  ghost atom cutoff = 10.1329
  binsize = 5.06647, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.1329
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16645.013   -16645.013   -16775.869   -16775.869       253.15       253.15    43887.218    43887.218    3184.7361    3184.7361 
    1000   -16506.335   -16506.335   -16643.836   -16643.836    266.00401    266.00401    44232.234    44232.234   -1634.4098   -1634.4098 
Loop time of 65.2289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.119 hours/ns, 15.331 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.651     | 64.651     | 64.651     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15158    | 0.15158    | 0.15158    |   0.0 |  0.23
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.38246    | 0.38246    | 0.38246    |   0.0 |  0.59
Other   |            | 0.04372    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16506.335   -16506.335   -16643.836   -16643.836    266.00401    266.00401    44232.234    44232.234   -1634.4098   -1634.4098 
    2000   -16514.564   -16514.564   -16647.698   -16647.698    257.55799    257.55799    44182.761    44182.761    48.951861    48.951861 
Loop time of 66.2084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.391 hours/ns, 15.104 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.682     | 65.682     | 65.682     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10985    | 0.10985    | 0.10985    |   0.0 |  0.17
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.35213    | 0.35213    | 0.35213    |   0.0 |  0.53
Other   |            | 0.06485    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519628
Ave neighs/atom = 379.907
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16514.564   -16514.564   -16647.698   -16647.698    257.55799    257.55799    44182.761    44182.761    48.951861    48.951861 
    3000   -16512.016   -16512.016   -16646.284   -16646.284    259.74946    259.74946    44174.643    44174.643    513.13742    513.13742 
Loop time of 67.3213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.700 hours/ns, 14.854 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.779     | 66.779     | 66.779     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12242    | 0.12242    | 0.12242    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33505    | 0.33505    | 0.33505    |   0.0 |  0.50
Other   |            | 0.08452    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519864
Ave neighs/atom = 379.966
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16512.016   -16512.016   -16646.284   -16646.284    259.74946    259.74946    44174.643    44174.643    513.13742    513.13742 
    4000   -16512.608   -16512.608   -16646.071   -16646.071    258.19227    258.19227     44205.84     44205.84   -779.48031   -779.48031 
Loop time of 67.1707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.659 hours/ns, 14.887 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.551     | 66.551     | 66.551     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19342    | 0.19342    | 0.19342    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36257    | 0.36257    | 0.36257    |   0.0 |  0.54
Other   |            | 0.06407    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520020
Ave neighs/atom = 380.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16512.608   -16512.608   -16646.071   -16646.071    258.19227    258.19227     44205.84     44205.84   -779.48031   -779.48031 
    5000   -16512.738   -16512.738   -16643.741   -16643.741    253.43405    253.43405    44165.767    44165.767    954.73561    954.73561 
Loop time of 66.7721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.548 hours/ns, 14.976 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.94      | 65.94      | 65.94      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19161    | 0.19161    | 0.19161    |   0.0 |  0.29
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.57572    | 0.57572    | 0.57572    |   0.0 |  0.86
Other   |            | 0.06466    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519850
Ave neighs/atom = 379.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.231138716383, Press = -47.5770993340459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16512.738   -16512.738   -16643.741   -16643.741    253.43405    253.43405    44165.767    44165.767    954.73561    954.73561 
    6000   -16512.035   -16512.035   -16644.965   -16644.965    257.16398    257.16398     44221.72     44221.72   -1382.0998   -1382.0998 
Loop time of 65.6916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.248 hours/ns, 15.223 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.093     | 65.093     | 65.093     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17358    | 0.17358    | 0.17358    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3476     | 0.3476     | 0.3476     |   0.0 |  0.53
Other   |            | 0.07715    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52007e+06 ave 1.52007e+06 max 1.52007e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520070
Ave neighs/atom = 380.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.745593871369, Press = -45.0840120570544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16512.035   -16512.035   -16644.965   -16644.965    257.16398    257.16398     44221.72     44221.72   -1382.0998   -1382.0998 
    7000   -16514.003   -16514.003   -16643.494   -16643.494    250.50865    250.50865    44179.382    44179.382    416.24436    416.24436 
Loop time of 65.7468 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.109     | 65.109     | 65.109     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48081    | 0.48081    | 0.48081    |   0.0 |  0.73
Other   |            | 0.04389    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519720
Ave neighs/atom = 379.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.195817476133, Press = 23.0136357344046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16514.003   -16514.003   -16643.494   -16643.494    250.50865    250.50865    44179.382    44179.382    416.24436    416.24436 
    8000   -16512.703   -16512.703   -16644.863   -16644.863    255.67254    255.67254     44160.78     44160.78    1139.3116    1139.3116 
Loop time of 66.9598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.600 hours/ns, 14.934 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    | 66.194     | 66.194     | 66.194     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25266    | 0.25266    | 0.25266    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46943    | 0.46943    | 0.46943    |   0.0 |  0.70
Other   |            | 0.04418    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519988
Ave neighs/atom = 379.997
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.250536290599, Press = -14.9571365852096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16512.703   -16512.703   -16644.863   -16644.863    255.67254    255.67254     44160.78     44160.78    1139.3116    1139.3116 
    9000   -16514.083   -16514.083   -16646.158   -16646.158    255.50915    255.50915    44213.605    44213.605   -1136.4426   -1136.4426 
Loop time of 67.9504 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.272 ns/day, 18.875 hours/ns, 14.717 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.174     | 67.174     | 67.174     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24197    | 0.24197    | 0.24197    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49057    | 0.49057    | 0.49057    |   0.0 |  0.72
Other   |            | 0.04399    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52013e+06 ave 1.52013e+06 max 1.52013e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520128
Ave neighs/atom = 380.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272085816701, Press = -2.82812360668386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16514.083   -16514.083   -16646.158   -16646.158    255.50915    255.50915    44213.605    44213.605   -1136.4426   -1136.4426 
   10000   -16511.855   -16511.855   -16645.268   -16645.268    258.09569    258.09569    44178.869    44178.869    410.00809    410.00809 
Loop time of 65.9818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.328 hours/ns, 15.156 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.341     | 65.341     | 65.341     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13405    | 0.13405    | 0.13405    |   0.0 |  0.20
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46247    | 0.46247    | 0.46247    |   0.0 |  0.70
Other   |            | 0.04428    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519652
Ave neighs/atom = 379.913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.863321953089, Press = -0.309308138811502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16511.855   -16511.855   -16645.268   -16645.268    258.09569    258.09569    44178.869    44178.869    410.00809    410.00809 
   11000   -16515.986   -16515.986   -16644.345   -16644.345    248.31847    248.31847     44182.52     44182.52    184.34204    184.34204 
Loop time of 66.7932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.554 hours/ns, 14.972 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.143     | 66.143     | 66.143     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15339    | 0.15339    | 0.15339    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45208    | 0.45208    | 0.45208    |   0.0 |  0.68
Other   |            | 0.04451    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5199e+06 ave 1.5199e+06 max 1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519902
Ave neighs/atom = 379.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.840170695752, Press = -3.29453255602164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16515.986   -16515.986   -16644.345   -16644.345    248.31847    248.31847     44182.52     44182.52    184.34204    184.34204 
   12000   -16514.832   -16514.832   -16645.486   -16645.486    252.75919    252.75919    44191.315    44191.315     -211.192     -211.192 
Loop time of 66.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.378 hours/ns, 15.115 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    | 65.602     | 65.602     | 65.602     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19819    | 0.19819    | 0.19819    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31681    | 0.31681    | 0.31681    |   0.0 |  0.48
Other   |            | 0.04355    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520028
Ave neighs/atom = 380.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.742381455994, Press = -1.83260473585287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16514.832   -16514.832   -16645.486   -16645.486    252.75919    252.75919    44191.315    44191.315     -211.192     -211.192 
   13000   -16509.276   -16509.276   -16643.671   -16643.671     259.9978     259.9978    44185.434    44185.434    260.40607    260.40607 
Loop time of 67.1947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.665 hours/ns, 14.882 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.547     | 66.547     | 66.547     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14585    | 0.14585    | 0.14585    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4278     | 0.4278     | 0.4278     |   0.0 |  0.64
Other   |            | 0.07415    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519954
Ave neighs/atom = 379.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910492627045, Press = -1.19946446472564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16509.276   -16509.276   -16643.671   -16643.671     259.9978     259.9978    44185.434    44185.434    260.40607    260.40607 
   14000   -16510.564   -16510.564    -16642.46    -16642.46    255.16148    255.16148    44192.127    44192.127   -25.696174   -25.696174 
Loop time of 67.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.275 ns/day, 18.829 hours/ns, 14.753 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.129     | 67.129     | 67.129     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23199    | 0.23199    | 0.23199    |   0.0 |  0.34
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.39863    | 0.39863    | 0.39863    |   0.0 |  0.59
Other   |            | 0.02365    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52005e+06 ave 1.52005e+06 max 1.52005e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520052
Ave neighs/atom = 380.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.907009082629, Press = -3.60142975594493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16510.564   -16510.564    -16642.46    -16642.46    255.16148    255.16148    44192.127    44192.127   -25.696174   -25.696174 
   15000    -16513.08    -16513.08    -16641.13    -16641.13    247.72018    247.72018    44209.034    44209.034   -680.68016   -680.68016 
Loop time of 68.0359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.270 ns/day, 18.899 hours/ns, 14.698 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.465     | 67.465     | 67.465     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13444    | 0.13444    | 0.13444    |   0.0 |  0.20
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.35203    | 0.35203    | 0.35203    |   0.0 |  0.52
Other   |            | 0.08472    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519970
Ave neighs/atom = 379.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900007265755, Press = 0.126525578909229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16513.08    -16513.08    -16641.13    -16641.13    247.72018    247.72018    44209.034    44209.034   -680.68016   -680.68016 
   16000   -16511.989   -16511.989   -16642.873   -16642.873    253.20305    253.20305    44149.029    44149.029     1732.067     1732.067 
Loop time of 67.9609 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.878 hours/ns, 14.714 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    | 67.362     | 67.362     | 67.362     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15661    | 0.15661    | 0.15661    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39593    | 0.39593    | 0.39593    |   0.0 |  0.58
Other   |            | 0.0463     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519720
Ave neighs/atom = 379.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.953247103796, Press = -0.972478058389565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16511.989   -16511.989   -16642.873   -16642.873    253.20305    253.20305    44149.029    44149.029     1732.067     1732.067 
   17000   -16516.075   -16516.075   -16642.747   -16642.747    245.05492    245.05492    44221.651    44221.651   -1342.8801   -1342.8801 
Loop time of 68.5875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.052 hours/ns, 14.580 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.763     | 67.763     | 67.763     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20225    | 0.20225    | 0.20225    |   0.0 |  0.29
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.55761    | 0.55761    | 0.55761    |   0.0 |  0.81
Other   |            | 0.06441    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52048e+06 ave 1.52048e+06 max 1.52048e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520484
Ave neighs/atom = 380.121
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.870724033586, Press = -4.59683316774727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16516.075   -16516.075   -16642.747   -16642.747    245.05492    245.05492    44221.651    44221.651   -1342.8801   -1342.8801 
   18000   -16513.674   -16513.674   -16644.918   -16644.918    253.90038    253.90038    44181.134    44181.134    256.95108    256.95108 
Loop time of 67.6358 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.788 hours/ns, 14.785 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.963     | 66.963     | 66.963     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16454    | 0.16454    | 0.16454    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41149    | 0.41149    | 0.41149    |   0.0 |  0.61
Other   |            | 0.09644    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519522
Ave neighs/atom = 379.88
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.95625533019, Press = 3.29087116675808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16513.674   -16513.674   -16644.918   -16644.918    253.90038    253.90038    44181.134    44181.134    256.95108    256.95108 
   19000   -16508.541   -16508.541   -16640.867   -16640.867    255.99406    255.99406    44179.077    44179.077    686.96163    686.96163 
Loop time of 68.6993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.258 ns/day, 19.083 hours/ns, 14.556 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.079     | 68.079     | 68.079     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15513    | 0.15513    | 0.15513    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40021    | 0.40021    | 0.40021    |   0.0 |  0.58
Other   |            | 0.06483    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52009e+06 ave 1.52009e+06 max 1.52009e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520094
Ave neighs/atom = 380.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.035144165275, Press = -2.80522159484134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16508.541   -16508.541   -16640.867   -16640.867    255.99406    255.99406    44179.077    44179.077    686.96163    686.96163 
   20000   -16514.538   -16514.538   -16646.218   -16646.218    254.74215    254.74215    44206.856    44206.856   -880.55518   -880.55518 
Loop time of 67.0717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.631 hours/ns, 14.909 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    | 66.294     | 66.294     | 66.294     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21303    | 0.21303    | 0.21303    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54026    | 0.54026    | 0.54026    |   0.0 |  0.81
Other   |            | 0.02483    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52007e+06 ave 1.52007e+06 max 1.52007e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520066
Ave neighs/atom = 380.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.048708673419, Press = -0.811785643730539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16514.538   -16514.538   -16646.218   -16646.218    254.74215    254.74215    44206.856    44206.856   -880.55518   -880.55518 
   21000   -16510.731   -16510.731   -16642.206   -16642.206    254.34719    254.34719    44179.348    44179.348    554.17395    554.17395 
Loop time of 69.0296 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.175 hours/ns, 14.487 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.288     | 68.288     | 68.288     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11438    | 0.11438    | 0.11438    |   0.0 |  0.17
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.54224    | 0.54224    | 0.54224    |   0.0 |  0.79
Other   |            | 0.0845     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519782
Ave neighs/atom = 379.945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.001178153212, Press = -0.256951434791905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16510.731   -16510.731   -16642.206   -16642.206    254.34719    254.34719    44179.348    44179.348    554.17395    554.17395 
   22000   -16517.741   -16517.741   -16645.718   -16645.718    247.58031    247.58031    44186.555    44186.555   -104.33343   -104.33343 
Loop time of 66.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.296 ns/day, 18.514 hours/ns, 15.003 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.984     | 65.984     | 65.984     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17157    | 0.17157    | 0.17157    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45248    | 0.45248    | 0.45248    |   0.0 |  0.68
Other   |            | 0.04415    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519974
Ave neighs/atom = 379.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.917933021284, Press = -2.33484782925389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16517.741   -16517.741   -16645.718   -16645.718    247.58031    247.58031    44186.555    44186.555   -104.33343   -104.33343 
   23000   -16509.829   -16509.829    -16643.04    -16643.04     257.7057     257.7057    44229.238    44229.238    -1559.344    -1559.344 
Loop time of 65.0217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.062 hours/ns, 15.379 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.396     | 64.396     | 64.396     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16069    | 0.16069    | 0.16069    |   0.0 |  0.25
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36151    | 0.36151    | 0.36151    |   0.0 |  0.56
Other   |            | 0.1036     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.919871386703, Press = 1.32085467806463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16509.829   -16509.829    -16643.04    -16643.04     257.7057     257.7057    44229.238    44229.238    -1559.344    -1559.344 
   24000   -16514.555   -16514.555   -16644.557   -16644.557    251.49755    251.49755    44134.348    44134.348    2196.0072    2196.0072 
Loop time of 64.0018 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.778 hours/ns, 15.625 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.361     | 63.361     | 63.361     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15185    | 0.15185    | 0.15185    |   0.0 |  0.24
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.46556    | 0.46556    | 0.46556    |   0.0 |  0.73
Other   |            | 0.02357    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519736
Ave neighs/atom = 379.934
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.971870528997, Press = -1.0715700607011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16514.555   -16514.555   -16644.557   -16644.557    251.49755    251.49755    44134.348    44134.348    2196.0072    2196.0072 
   25000   -16513.287   -16513.287   -16644.484   -16644.484    253.80851    253.80851    44220.911    44220.911   -1363.4552   -1363.4552 
Loop time of 63.6842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.690 hours/ns, 15.702 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    | 63.054     | 63.054     | 63.054     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11277    | 0.11277    | 0.11277    |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.45281    | 0.45281    | 0.45281    |   0.0 |  0.71
Other   |            | 0.06444    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52038e+06 ave 1.52038e+06 max 1.52038e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520376
Ave neighs/atom = 380.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.022554727145, Press = -1.79914556233008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16513.287   -16513.287   -16644.484   -16644.484    253.80851    253.80851    44220.911    44220.911   -1363.4552   -1363.4552 
   26000   -16514.644   -16514.644   -16645.647   -16645.647     253.4342     253.4342     44178.29     44178.29    362.33346    362.33346 
Loop time of 64.9416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.039 hours/ns, 15.398 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.18      | 64.18      | 64.18      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19114    | 0.19114    | 0.19114    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46517    | 0.46517    | 0.46517    |   0.0 |  0.72
Other   |            | 0.1052     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519644
Ave neighs/atom = 379.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.988056391007, Press = 0.498839066328749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16514.644   -16514.644   -16645.647   -16645.647     253.4342     253.4342     44178.29     44178.29    362.33346    362.33346 
   27000   -16514.839   -16514.839   -16644.111   -16644.111    250.08645    250.08645    44178.084    44178.084    433.70126    433.70126 
Loop time of 62.5955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.380 ns/day, 17.388 hours/ns, 15.976 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.958     | 61.958     | 61.958     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14615    | 0.14615    | 0.14615    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44811    | 0.44811    | 0.44811    |   0.0 |  0.72
Other   |            | 0.0436     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52001e+06 ave 1.52001e+06 max 1.52001e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520008
Ave neighs/atom = 380.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.03063306892, Press = -1.30985754116348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16514.839   -16514.839   -16644.111   -16644.111    250.08645    250.08645    44178.084    44178.084    433.70126    433.70126 
   28000   -16510.861   -16510.861   -16642.576   -16642.576    254.81104    254.81104    44201.461    44201.461    -372.0004    -372.0004 
Loop time of 61.0455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.415 ns/day, 16.957 hours/ns, 16.381 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.474     | 60.474     | 60.474     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24112    | 0.24112    | 0.24112    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26678    | 0.26678    | 0.26678    |   0.0 |  0.44
Other   |            | 0.06355    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519990
Ave neighs/atom = 379.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.011248763723, Press = -0.836588322225303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16510.861   -16510.861   -16642.576   -16642.576    254.81104    254.81104    44201.461    44201.461    -372.0004    -372.0004 
   29000   -16510.978   -16510.978   -16641.043   -16641.043    251.61996    251.61996    44196.176    44196.176    -78.28085    -78.28085 
Loop time of 60.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.931 hours/ns, 16.406 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.398     | 60.398     | 60.398     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16944    | 0.16944    | 0.16944    |   0.0 |  0.28
Output  | 0.013923   | 0.013923   | 0.013923   |   0.0 |  0.02
Modify  | 0.28642    | 0.28642    | 0.28642    |   0.0 |  0.47
Other   |            | 0.08531    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5199e+06 ave 1.5199e+06 max 1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519902
Ave neighs/atom = 379.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.074481769302, Press = -0.379842174103579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16510.978   -16510.978   -16641.043   -16641.043    251.61996    251.61996    44196.176    44196.176    -78.28085    -78.28085 
   30000   -16513.116   -16513.116   -16643.896   -16643.896    253.00294    253.00294      44177.5      44177.5    519.36153    519.36153 
Loop time of 61.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.951     | 60.951     | 60.951     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18209    | 0.18209    | 0.18209    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4203     | 0.4203     | 0.4203     |   0.0 |  0.68
Other   |            | 0.04379    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520020
Ave neighs/atom = 380.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.073079953578, Press = -0.556887672249231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16513.116   -16513.116   -16643.896   -16643.896    253.00294    253.00294      44177.5      44177.5    519.36153    519.36153 
   31000   -16512.321   -16512.321   -16642.902   -16642.902    252.61773    252.61773     44203.08     44203.08   -489.25618   -489.25618 
Loop time of 60.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.428 ns/day, 16.812 hours/ns, 16.522 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.814     | 59.814     | 59.814     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13183    | 0.13183    | 0.13183    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52812    | 0.52812    | 0.52812    |   0.0 |  0.87
Other   |            | 0.05042    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52015e+06 ave 1.52015e+06 max 1.52015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520150
Ave neighs/atom = 380.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.107928902058, Press = -1.57360535746132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16512.321   -16512.321   -16642.902   -16642.902    252.61773    252.61773     44203.08     44203.08   -489.25618   -489.25618 
   32000   -16512.218   -16512.218   -16641.007   -16641.007    249.15107    249.15107    44196.631    44196.631   -142.79404   -142.79404 
Loop time of 58.5458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.476 ns/day, 16.263 hours/ns, 17.081 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    | 57.946     | 57.946     | 57.946     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15519    | 0.15519    | 0.15519    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42185    | 0.42185    | 0.42185    |   0.0 |  0.72
Other   |            | 0.02319    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 379.964
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44189.9359393569

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0