# 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 = 0.000454903 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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    -16603.66    -16603.66   -16775.869   -16775.869       333.15       333.15    43887.218    43887.218    4191.1742    4191.1742 
    1000   -16420.206   -16420.206    -16600.43    -16600.43     348.6552     348.6552    44291.157    44291.157    78.104893    78.104893 
Loop time of 64.6943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.971 hours/ns, 15.457 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    | 64.161     | 64.161     | 64.161     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14582    | 0.14582    | 0.14582    |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.36334    | 0.36334    | 0.36334    |   0.0 |  0.56
Other   |            | 0.0244     |            |       |  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:  1.52e+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   -16420.206   -16420.206    -16600.43    -16600.43     348.6552     348.6552    44291.157    44291.157    78.104893    78.104893 
    2000   -16431.756   -16431.756    -16605.65    -16605.65    336.41035    336.41035    44329.841    44329.841   -2008.4141   -2008.4141 
Loop time of 69.5653 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.324 hours/ns, 14.375 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.875     | 68.875     | 68.875     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21442    | 0.21442    | 0.21442    |   0.0 |  0.31
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.45132    | 0.45132    | 0.45132    |   0.0 |  0.65
Other   |            | 0.02432    |            |       |  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:  1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519642
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 = 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   -16431.756   -16431.756    -16605.65    -16605.65    336.41035    336.41035    44329.841    44329.841   -2008.4141   -2008.4141 
    3000   -16427.871   -16427.871   -16605.149   -16605.149    342.95704    342.95704    44307.105    44307.105   -976.04576   -976.04576 
Loop time of 66.1472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.374 hours/ns, 15.118 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    | 65.493     | 65.493     | 65.493     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23361    | 0.23361    | 0.23361    |   0.0 |  0.35
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39576    | 0.39576    | 0.39576    |   0.0 |  0.60
Other   |            | 0.02455    |            |       |  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:  1.51896e+06 ave 1.51896e+06 max 1.51896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518956
Ave neighs/atom = 379.739
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   -16427.871   -16427.871   -16605.149   -16605.149    342.95704    342.95704    44307.105    44307.105   -976.04576   -976.04576 
    4000   -16428.394   -16428.394   -16603.126   -16603.126    338.03206    338.03206    44276.191    44276.191    382.12626    382.12626 
Loop time of 67.7183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.276 ns/day, 18.811 hours/ns, 14.767 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.051     | 67.051     | 67.051     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19102    | 0.19102    | 0.19102    |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.43212    | 0.43212    | 0.43212    |   0.0 |  0.64
Other   |            | 0.04375    |            |       |  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:  1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519340
Ave neighs/atom = 379.835
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   -16428.394   -16428.394   -16603.126   -16603.126    338.03206    338.03206    44276.191    44276.191    382.12626    382.12626 
    5000   -16429.119   -16429.119   -16601.998   -16601.998    334.44715    334.44715    44277.652    44277.652    313.27048    313.27048 
Loop time of 65.3048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.140 hours/ns, 15.313 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    | 64.696     | 64.696     | 64.696     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14164    | 0.14164    | 0.14164    |   0.0 |  0.22
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.44157    | 0.44157    | 0.44157    |   0.0 |  0.68
Other   |            | 0.0255     |            |       |  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 = 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 = 333.648810913915, Press = -199.624050792228
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   -16429.119   -16429.119   -16601.998   -16601.998    334.44715    334.44715    44277.652    44277.652    313.27048    313.27048 
    6000   -16428.376   -16428.376   -16600.674   -16600.674    333.32337    333.32337    44322.017    44322.017   -1424.2584   -1424.2584 
Loop time of 66.5847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.298 ns/day, 18.496 hours/ns, 15.018 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.837     | 65.837     | 65.837     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22487    | 0.22487    | 0.22487    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.4983     | 0.4983     | 0.4983     |   0.0 |  0.75
Other   |            | 0.02426    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519718
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 = 332.712574406721, Press = -31.191398942449
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   -16428.376   -16428.376   -16600.674   -16600.674    333.32337    333.32337    44322.017    44322.017   -1424.2584   -1424.2584 
    7000   -16430.112   -16430.112   -16604.145   -16604.145    336.67813    336.67813    44325.454    44325.454     -1766.31     -1766.31 
Loop time of 66.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.540 hours/ns, 14.982 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    | 66.043     | 66.043     | 66.043     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17133    | 0.17133    | 0.17133    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37669    | 0.37669    | 0.37669    |   0.0 |  0.56
Other   |            | 0.154      |            |       |  0.23

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:  1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519090
Ave neighs/atom = 379.772
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.23043849763, Press = 17.7702286151049
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   -16430.112   -16430.112   -16604.145   -16604.145    336.67813    336.67813    44325.454    44325.454     -1766.31     -1766.31 
    8000   -16425.239   -16425.239   -16600.458   -16600.458    338.97289    338.97289    44245.088    44245.088    1867.4516    1867.4516 
Loop time of 67.5614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.279 ns/day, 18.767 hours/ns, 14.801 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    | 66.956     | 66.956     | 66.956     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17262    | 0.17262    | 0.17262    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38834    | 0.38834    | 0.38834    |   0.0 |  0.57
Other   |            | 0.0446     |            |       |  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:  1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519252
Ave neighs/atom = 379.813
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 = 333.28000558288, Press = 14.0946293049457
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   -16425.239   -16425.239   -16600.458   -16600.458    338.97289    338.97289    44245.088    44245.088    1867.4516    1867.4516 
    9000   -16429.345   -16429.345   -16601.085   -16601.085    332.24268    332.24268    44266.683    44266.683    863.91254    863.91254 
Loop time of 67.5271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.279 ns/day, 18.758 hours/ns, 14.809 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    | 66.842     | 66.842     | 66.842     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1726     | 0.1726     | 0.1726     |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46883    | 0.46883    | 0.46883    |   0.0 |  0.69
Other   |            | 0.0441     |            |       |  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:  1.52019e+06 ave 1.52019e+06 max 1.52019e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520188
Ave neighs/atom = 380.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119346910492, Press = -9.00725750680187
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   -16429.345   -16429.345   -16601.085   -16601.085    332.24268    332.24268    44266.683    44266.683    863.91254    863.91254 
   10000   -16428.228   -16428.228   -16600.251   -16600.251    332.79114    332.79114    44301.507    44301.507   -515.71451   -515.71451 
Loop time of 67.0033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.612 hours/ns, 14.925 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    | 66.316     | 66.316     | 66.316     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19641    | 0.19641    | 0.19641    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42602    | 0.42602    | 0.42602    |   0.0 |  0.64
Other   |            | 0.06439    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519716
Ave neighs/atom = 379.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.955243606653, Press = -5.34605545419417
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   -16428.228   -16428.228   -16600.251   -16600.251    332.79114    332.79114    44301.507    44301.507   -515.71451   -515.71451 
   11000   -16430.659   -16430.659   -16602.988   -16602.988    333.38073    333.38073    44295.686    44295.686   -471.78529   -471.78529 
Loop time of 67.3491 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.708 hours/ns, 14.848 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    | 66.68      | 66.68      | 66.68      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49089    | 0.49089    | 0.49089    |   0.0 |  0.73
Other   |            | 0.02473    |            |       |  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:  1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519476
Ave neighs/atom = 379.869
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.031826928407, Press = -0.488982120644879
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   -16430.659   -16430.659   -16602.988   -16602.988    333.38073    333.38073    44295.686    44295.686   -471.78529   -471.78529 
   12000   -16426.205   -16426.205   -16597.567   -16597.567    331.51204    331.51204    44285.754    44285.754    296.89164    296.89164 
Loop time of 66.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.298 ns/day, 18.491 hours/ns, 15.022 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    | 65.934     | 65.934     | 65.934     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11101    | 0.11101    | 0.11101    |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4774     | 0.4774     | 0.4774     |   0.0 |  0.72
Other   |            | 0.04424    |            |       |  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:  1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519634
Ave neighs/atom = 379.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.321724871413, Press = -0.426486380223151
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   -16426.205   -16426.205   -16597.567   -16597.567    331.51204    331.51204    44285.754    44285.754    296.89164    296.89164 
   13000   -16429.316   -16429.316    -16601.05    -16601.05    332.23118    332.23118    44260.455    44260.455     1081.356     1081.356 
Loop time of 66.9964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.610 hours/ns, 14.926 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    | 66.139     | 66.139     | 66.139     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18157    | 0.18157    | 0.18157    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54109    | 0.54109    | 0.54109    |   0.0 |  0.81
Other   |            | 0.1351     |            |       |  0.20

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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519822
Ave neighs/atom = 379.955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.410299234329, Press = -3.10477100481162
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   -16429.316   -16429.316    -16601.05    -16601.05    332.23118    332.23118    44260.455    44260.455     1081.356     1081.356 
   14000   -16429.068   -16429.068    -16601.75    -16601.75    334.06514    334.06514    44321.874    44321.874   -1448.9036   -1448.9036 
Loop time of 66.1681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.380 hours/ns, 15.113 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    | 65.463     | 65.463     | 65.463     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15259    | 0.15259    | 0.15259    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.48806    | 0.48806    | 0.48806    |   0.0 |  0.74
Other   |            | 0.06408    |            |       |  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:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519886
Ave neighs/atom = 379.971
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.473306274061, Press = -8.67341785586508
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   -16429.068   -16429.068    -16601.75    -16601.75    334.06514    334.06514    44321.874    44321.874   -1448.9036   -1448.9036 
   15000   -16427.001   -16427.001   -16601.212   -16601.212    337.02342    337.02342    44360.542    44360.542   -2942.0472   -2942.0472 
Loop time of 69.1997 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 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    | 68.485     | 68.485     | 68.485     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25558    | 0.25558    | 0.25558    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43389    | 0.43389    | 0.43389    |   0.0 |  0.63
Other   |            | 0.02551    |            |       |  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:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519122
Ave neighs/atom = 379.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.385027182104, Press = 2.36686640170691
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   -16427.001   -16427.001   -16601.212   -16601.212    337.02342    337.02342    44360.542    44360.542   -2942.0472   -2942.0472 
   16000   -16430.722   -16430.722   -16601.529   -16601.529    330.43697    330.43697    44271.178    44271.178    594.03754    594.03754 
Loop time of 70.0219 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.451 hours/ns, 14.281 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    | 69.369     | 69.369     | 69.369     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15564    | 0.15564    | 0.15564    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43174    | 0.43174    | 0.43174    |   0.0 |  0.62
Other   |            | 0.06541    |            |       |  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:  1.51899e+06 ave 1.51899e+06 max 1.51899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518992
Ave neighs/atom = 379.748
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.403438578554, Press = 3.04638478510436
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   -16430.722   -16430.722   -16601.529   -16601.529    330.43697    330.43697    44271.178    44271.178    594.03754    594.03754 
   17000   -16424.568   -16424.568   -16596.049   -16596.049    331.74118    331.74118    44266.655    44266.655    1188.4955    1188.4955 
Loop time of 67.0979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.638 hours/ns, 14.904 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    | 66.461     | 66.461     | 66.461     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2135     | 0.2135     | 0.2135     |   0.0 |  0.32
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.37953    | 0.37953    | 0.37953    |   0.0 |  0.57
Other   |            | 0.04409    |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519754
Ave neighs/atom = 379.938
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.512781425589, Press = -1.25173000131834
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   -16424.568   -16424.568   -16596.049   -16596.049    331.74118    331.74118    44266.655    44266.655    1188.4955    1188.4955 
   18000   -16429.306   -16429.306   -16601.543   -16601.543    333.20288    333.20288     44287.02     44287.02    10.616064    10.616064 
Loop time of 65.2612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.128 hours/ns, 15.323 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    | 64.647     | 64.647     | 64.647     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15498    | 0.15498    | 0.15498    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41488    | 0.41488    | 0.41488    |   0.0 |  0.64
Other   |            | 0.04468    |            |       |  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 = 333.493650980673, Press = -2.39333901702298
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   -16429.306   -16429.306   -16601.543   -16601.543    333.20288    333.20288     44287.02     44287.02    10.616064    10.616064 
   19000   -16432.159   -16432.159   -16601.211   -16601.211    327.04182    327.04182    44319.172    44319.172   -1357.0754   -1357.0754 
Loop time of 69.7417 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.373 hours/ns, 14.339 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.89      | 68.89      | 68.89      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27401    | 0.27401    | 0.27401    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51325    | 0.51325    | 0.51325    |   0.0 |  0.74
Other   |            | 0.06488    |            |       |  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:  1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519584
Ave neighs/atom = 379.896
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 = 333.408782294319, Press = -0.506397684622813
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   -16432.159   -16432.159   -16601.211   -16601.211    327.04182    327.04182    44319.172    44319.172   -1357.0754   -1357.0754 
   20000   -16428.213   -16428.213   -16601.241   -16601.241    334.73296    334.73296    44270.359    44270.359    705.64799    705.64799 
Loop time of 67.9101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.272 ns/day, 18.864 hours/ns, 14.725 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    | 66.971     | 66.971     | 66.971     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20375    | 0.20375    | 0.20375    |   0.0 |  0.30
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.63025    | 0.63025    | 0.63025    |   0.0 |  0.93
Other   |            | 0.1046     |            |       |  0.15

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:  1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519092
Ave neighs/atom = 379.773
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.243264249953, Press = 4.85861333466276
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   -16428.213   -16428.213   -16601.241   -16601.241    334.73296    334.73296    44270.359    44270.359    705.64799    705.64799 
   21000   -16432.584   -16432.584    -16605.38    -16605.38    334.28581    334.28581    44228.127    44228.127    2146.7089    2146.7089 
Loop time of 68.6244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.062 hours/ns, 14.572 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    | 67.88      | 67.88      | 67.88      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2652     | 0.2652     | 0.2652     |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41479    | 0.41479    | 0.41479    |   0.0 |  0.60
Other   |            | 0.06479    |            |       |  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:  1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519608
Ave neighs/atom = 379.902
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193336032464, Press = -1.27030079683377
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   -16432.584   -16432.584    -16605.38    -16605.38    334.28581    334.28581    44228.127    44228.127    2146.7089    2146.7089 
   22000   -16425.843   -16425.843   -16598.888   -16598.888    334.76698    334.76698    44294.761    44294.761   -155.99877   -155.99877 
Loop time of 68.3286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.980 hours/ns, 14.635 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    | 67.552     | 67.552     | 67.552     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25268    | 0.25268    | 0.25268    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49942    | 0.49942    | 0.49942    |   0.0 |  0.73
Other   |            | 0.02467    |            |       |  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:  1.52029e+06 ave 1.52029e+06 max 1.52029e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520286
Ave neighs/atom = 380.072
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.159056253419, Press = -2.94831676522386
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   -16425.843   -16425.843   -16598.888   -16598.888    334.76698    334.76698    44294.761    44294.761   -155.99877   -155.99877 
   23000   -16429.617   -16429.617   -16601.602   -16601.602     332.7171     332.7171    44311.494    44311.494   -1041.6872   -1041.6872 
Loop time of 64.8371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.010 hours/ns, 15.423 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    | 64.157     | 64.157     | 64.157     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17195    | 0.17195    | 0.17195    |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.48471    | 0.48471    | 0.48471    |   0.0 |  0.75
Other   |            | 0.02343    |            |       |  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:  1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519474
Ave neighs/atom = 379.868
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.165438580313, Press = -0.514764739507322
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   -16429.617   -16429.617   -16601.602   -16601.602     332.7171     332.7171    44311.494    44311.494   -1041.6872   -1041.6872 
   24000   -16425.725   -16425.725   -16598.241   -16598.241    333.74503    333.74503    44288.424    44288.424    180.30153    180.30153 
Loop time of 64.7356 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.982 hours/ns, 15.447 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.102     | 64.102     | 64.102     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15186    | 0.15186    | 0.15186    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41792    | 0.41792    | 0.41792    |   0.0 |  0.65
Other   |            | 0.06403    |            |       |  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:  1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519416
Ave neighs/atom = 379.854
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.184125679669, Press = 0.590676054643599
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   -16425.725   -16425.725   -16598.241   -16598.241    333.74503    333.74503    44288.424    44288.424    180.30153    180.30153 
   25000    -16426.19    -16426.19   -16601.618   -16601.618    339.37718    339.37718    44280.182    44280.182    296.98281    296.98281 
Loop time of 61.2624 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.017 hours/ns, 16.323 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.788     | 60.788     | 60.788     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14878    | 0.14878    | 0.14878    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30141    | 0.30141    | 0.30141    |   0.0 |  0.49
Other   |            | 0.02465    |            |       |  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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519818
Ave neighs/atom = 379.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.344132060173, Press = -1.00417906325363
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    -16426.19    -16426.19   -16601.618   -16601.618    339.37718    339.37718    44280.182    44280.182    296.98281    296.98281 
   26000   -16426.588   -16426.588   -16602.454   -16602.454    340.22366    340.22366    44304.386    44304.386   -689.83118   -689.83118 
Loop time of 64.1519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.820 hours/ns, 15.588 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    | 63.579     | 63.579     | 63.579     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39787    | 0.39787    | 0.39787    |   0.0 |  0.62
Other   |            | 0.04381    |            |       |  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:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519738
Ave neighs/atom = 379.935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.336462591165, Press = -1.15850790055599
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   -16426.588   -16426.588   -16602.454   -16602.454    340.22366    340.22366    44304.386    44304.386   -689.83118   -689.83118 
   27000   -16431.342   -16431.342   -16603.924   -16603.924    333.87248    333.87248    44306.624    44306.624   -943.07356   -943.07356 
Loop time of 61.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.408 ns/day, 17.045 hours/ns, 16.297 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.754     | 60.754     | 60.754     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21063    | 0.21063    | 0.21063    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3129     | 0.3129     | 0.3129     |   0.0 |  0.51
Other   |            | 0.0837     |            |       |  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:  1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519398
Ave neighs/atom = 379.849
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.361213488013, Press = 0.0246757681168816
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   -16431.342   -16431.342   -16603.924   -16603.924    333.87248    333.87248    44306.624    44306.624   -943.07356   -943.07356 
   28000   -16426.761   -16426.761   -16600.835   -16600.835    336.75875    336.75875    44261.496    44261.496    1139.0312    1139.0312 
Loop time of 60.0526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.681 hours/ns, 16.652 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.534     | 59.534     | 59.534     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070046   | 0.070046   | 0.070046   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38503    | 0.38503    | 0.38503    |   0.0 |  0.64
Other   |            | 0.06332    |            |       |  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:  1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519236
Ave neighs/atom = 379.809
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.288899218462, Press = 1.57197869836699
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   -16426.761   -16426.761   -16600.835   -16600.835    336.75875    336.75875    44261.496    44261.496    1139.0312    1139.0312 
   29000   -16429.688   -16429.688   -16598.273   -16598.273    326.13929    326.13929    44236.669    44236.669    2194.3977    2194.3977 
Loop time of 60.6675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.852 hours/ns, 16.483 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.046     | 60.046     | 60.046     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11083    | 0.11083    | 0.11083    |   0.0 |  0.18
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.42722    | 0.42722    | 0.42722    |   0.0 |  0.70
Other   |            | 0.08372    |            |       |  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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519880
Ave neighs/atom = 379.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.239619587439, Press = -1.98517923878576
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   -16429.688   -16429.688   -16598.273   -16598.273    326.13929    326.13929    44236.669    44236.669    2194.3977    2194.3977 
   30000   -16421.871   -16421.871   -16596.202   -16596.202    337.25388    337.25388    44330.331    44330.331   -1351.7093   -1351.7093 
Loop time of 61.3426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.408 ns/day, 17.040 hours/ns, 16.302 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.598     | 60.598     | 60.598     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21619    | 0.21619    | 0.21619    |   0.0 |  0.35
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.50382    | 0.50382    | 0.50382    |   0.0 |  0.82
Other   |            | 0.02412    |            |       |  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:  1.52031e+06 ave 1.52031e+06 max 1.52031e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520312
Ave neighs/atom = 380.078
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.261333214666, Press = -2.69643071611553
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   -16421.871   -16421.871   -16596.202   -16596.202    337.25388    337.25388    44330.331    44330.331   -1351.7093   -1351.7093 
   31000   -16429.933   -16429.933   -16602.727   -16602.727    334.28121    334.28121    44308.789    44308.789   -966.06426   -966.06426 
Loop time of 60.9441 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.929 hours/ns, 16.408 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.434     | 60.434     | 60.434     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15147    | 0.15147    | 0.15147    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31409    | 0.31409    | 0.31409    |   0.0 |  0.52
Other   |            | 0.04408    |            |       |  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:  1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519152
Ave neighs/atom = 379.788
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44287.9446608294

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0