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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.078000083565712*${_u_distance}
variable latticeconst_converted equal 4.078000083565712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07800008356571
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204902 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.4867211144    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.4867211144*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.4867211144 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 = 6.99451
  ghost atom cutoff = 6.99451
  binsize = 3.49725, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.99451
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14983.972   -14983.972   -15156.181   -15156.181       333.15       333.15    67817.487    67817.487    2713.1345    2713.1345 
    1000   -14805.583   -14805.583   -14977.227   -14977.227    332.05661    332.05661      69653.8      69653.8   -1399.3249   -1399.3249 
Loop time of 12.5837 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.866 ns/day, 3.495 hours/ns, 79.468 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.007     | 12.007     | 12.007     |   0.0 | 95.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13952    | 0.13952    | 0.13952    |   0.0 |  1.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41756    | 0.41756    | 0.41756    |   0.0 |  3.32
Other   |            | 0.0197     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14805.583   -14805.583   -14977.227   -14977.227    332.05661    332.05661      69653.8      69653.8   -1399.3249   -1399.3249 
    2000   -14820.698   -14820.698   -14994.335   -14994.335    335.91291    335.91291    69419.053    69419.053    761.76564    761.76564 
Loop time of 13.7263 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.294 ns/day, 3.813 hours/ns, 72.853 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.352     | 13.352     | 13.352     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059507   | 0.059507   | 0.059507   |   0.0 |  0.43
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.27516    | 0.27516    | 0.27516    |   0.0 |  2.00
Other   |            | 0.03957    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316624 ave 316624 max 316624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316624
Ave neighs/atom = 79.156
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14820.698   -14820.698   -14994.335   -14994.335    335.91291    335.91291    69419.053    69419.053    761.76564    761.76564 
    3000   -14811.926   -14811.926   -14987.401   -14987.401    339.46939    339.46939    69494.122    69494.122    114.28054    114.28054 
Loop time of 12.4886 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.918 ns/day, 3.469 hours/ns, 80.073 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.966     | 11.966     | 11.966     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081134   | 0.081134   | 0.081134   |   0.0 |  0.65
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40156    | 0.40156    | 0.40156    |   0.0 |  3.22
Other   |            | 0.03992    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316706 ave 316706 max 316706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316706
Ave neighs/atom = 79.1765
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14811.926   -14811.926   -14987.401   -14987.401    339.46939    339.46939    69494.122    69494.122    114.28054    114.28054 
    4000   -14819.987   -14819.987   -14989.108   -14989.108    327.17743    327.17743    69512.791    69512.791   -767.22797   -767.22797 
Loop time of 10.2492 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.430 ns/day, 2.847 hours/ns, 97.568 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8696     | 9.8696     | 9.8696     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099948   | 0.099948   | 0.099948   |   0.0 |  0.98
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.25967    | 0.25967    | 0.25967    |   0.0 |  2.53
Other   |            | 0.01992    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316556 ave 316556 max 316556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316556
Ave neighs/atom = 79.139
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14819.987   -14819.987   -14989.108   -14989.108    327.17743    327.17743    69512.791    69512.791   -767.22797   -767.22797 
    5000   -14815.605   -14815.605   -14988.723   -14988.723    334.90946    334.90946    69462.998    69462.998    896.42371    896.42371 
Loop time of 12.9989 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.647 ns/day, 3.611 hours/ns, 76.929 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.479     | 12.479     | 12.479     |   0.0 | 96.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06017    | 0.06017    | 0.06017    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4399     | 0.4399     | 0.4399     |   0.0 |  3.38
Other   |            | 0.01992    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316740 ave 316740 max 316740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316740
Ave neighs/atom = 79.185
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 = 333.949654865475, Press = -132.180728000482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14815.605   -14815.605   -14988.723   -14988.723    334.90946    334.90946    69462.998    69462.998    896.42371    896.42371 
    6000     -14818.4     -14818.4   -14990.448   -14990.448    332.83852    332.83852    69470.356    69470.356    279.81003    279.81003 
Loop time of 14.3814 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.008 ns/day, 3.995 hours/ns, 69.534 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    | 13.978     | 13.978     | 13.978     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060208   | 0.060208   | 0.060208   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30369    | 0.30369    | 0.30369    |   0.0 |  2.11
Other   |            | 0.03989    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316754 ave 316754 max 316754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316754
Ave neighs/atom = 79.1885
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 = 333.819893421204, Press = -35.7966540045535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -14818.4     -14818.4   -14990.448   -14990.448    332.83852    332.83852    69470.356    69470.356    279.81003    279.81003 
    7000   -14819.057   -14819.057   -14991.552   -14991.552    333.70324    333.70324    69492.944    69492.944   -673.85429   -673.85429 
Loop time of 14.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.112 ns/day, 3.927 hours/ns, 70.737 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    | 13.678     | 13.678     | 13.678     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13046    | 0.13046    | 0.13046    |   0.0 |  0.92
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28901    | 0.28901    | 0.28901    |   0.0 |  2.04
Other   |            | 0.0397     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316804 ave 316804 max 316804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316804
Ave neighs/atom = 79.201
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 = 332.985832693447, Press = -16.7540856510027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14819.057   -14819.057   -14991.552   -14991.552    333.70324    333.70324    69492.944    69492.944   -673.85429   -673.85429 
    8000   -14817.154   -14817.154   -14989.257   -14989.257    332.94509    332.94509    69400.202    69400.202    2268.2965    2268.2965 
Loop time of 13.3373 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.478 ns/day, 3.705 hours/ns, 74.978 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.895     | 12.895     | 12.895     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039711   | 0.039711   | 0.039711   |   0.0 |  0.30
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38311    | 0.38311    | 0.38311    |   0.0 |  2.87
Other   |            | 0.01974    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316646 ave 316646 max 316646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316646
Ave neighs/atom = 79.1615
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 = 333.246010098201, Press = -8.03909691607974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14817.154   -14817.154   -14989.257   -14989.257    332.94509    332.94509    69400.202    69400.202    2268.2965    2268.2965 
    9000   -14814.859   -14814.859   -14989.233   -14989.233    337.33809    337.33809    69439.057    69439.057    1515.5219    1515.5219 
Loop time of 13.2215 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.535 ns/day, 3.673 hours/ns, 75.634 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.809     | 12.809     | 12.809     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059997   | 0.059997   | 0.059997   |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31636    | 0.31636    | 0.31636    |   0.0 |  2.39
Other   |            | 0.03639    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316676 ave 316676 max 316676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316676
Ave neighs/atom = 79.169
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 = 332.864344901546, Press = -12.7181427251055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14814.859   -14814.859   -14989.233   -14989.233    337.33809    337.33809    69439.057    69439.057    1515.5219    1515.5219 
   10000   -14820.152   -14820.152   -14990.145   -14990.145    328.86285    328.86285    69501.346    69501.346   -512.78755   -512.78755 
Loop time of 12.8365 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.731 ns/day, 3.566 hours/ns, 77.903 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.43      | 12.43      | 12.43      |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060029   | 0.060029   | 0.060029   |   0.0 |  0.47
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.28625    | 0.28625    | 0.28625    |   0.0 |  2.23
Other   |            | 0.06017    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316778 ave 316778 max 316778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316778
Ave neighs/atom = 79.1945
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 = 332.705621565166, Press = -3.46596344409235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14820.152   -14820.152   -14990.145   -14990.145    328.86285    328.86285    69501.346    69501.346   -512.78755   -512.78755 
   11000   -14820.674   -14820.674   -14992.265   -14992.265    331.95336    331.95336    69472.031    69472.031   -247.11892   -247.11892 
Loop time of 12.9658 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.664 ns/day, 3.602 hours/ns, 77.126 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.441     | 12.441     | 12.441     |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060501   | 0.060501   | 0.060501   |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40443    | 0.40443    | 0.40443    |   0.0 |  3.12
Other   |            | 0.06001    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316590 ave 316590 max 316590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316590
Ave neighs/atom = 79.1475
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 = 332.794027572938, Press = -11.0557744806408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14820.674   -14820.674   -14992.265   -14992.265    331.95336    331.95336    69472.031    69472.031   -247.11892   -247.11892 
   12000   -14813.954   -14813.954   -14987.622   -14987.622    335.97153    335.97153    69536.132    69536.132   -763.70466   -763.70466 
Loop time of 12.7887 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.756 ns/day, 3.552 hours/ns, 78.194 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.246     | 12.246     | 12.246     |   0.0 | 95.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.78
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42277    | 0.42277    | 0.42277    |   0.0 |  3.31
Other   |            | 0.01997    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316542 ave 316542 max 316542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316542
Ave neighs/atom = 79.1355
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 = 332.725731141363, Press = -7.95281358101994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14813.954   -14813.954   -14987.622   -14987.622    335.97153    335.97153    69536.132    69536.132   -763.70466   -763.70466 
   13000   -14823.705   -14823.705   -14993.414   -14993.414    328.31448    328.31448    69425.001    69425.001    831.30115    831.30115 
Loop time of 12.7505 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.776 ns/day, 3.542 hours/ns, 78.428 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.23      | 12.23      | 12.23      |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.94
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32059    | 0.32059    | 0.32059    |   0.0 |  2.51
Other   |            | 0.07994    |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316486 ave 316486 max 316486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316486
Ave neighs/atom = 79.1215
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 = 332.645619582778, Press = -8.3022740711042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14823.705   -14823.705   -14993.414   -14993.414    328.31448    328.31448    69425.001    69425.001    831.30115    831.30115 
   14000   -14817.443   -14817.443    -14988.38    -14988.38    330.68813    330.68813    69541.411    69541.411   -1160.5444   -1160.5444 
Loop time of 11.9708 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.218 ns/day, 3.325 hours/ns, 83.537 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.482     | 11.482     | 11.482     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04063    | 0.04063    | 0.04063    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36757    | 0.36757    | 0.36757    |   0.0 |  3.07
Other   |            | 0.08016    |            |       |  0.67

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316686 ave 316686 max 316686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316686
Ave neighs/atom = 79.1715
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 = 332.553036068481, Press = -3.7807561687678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14817.443   -14817.443    -14988.38    -14988.38    330.68813    330.68813    69541.411    69541.411   -1160.5444   -1160.5444 
   15000   -14816.337   -14816.337   -14989.673   -14989.673    335.33096    335.33096    69496.826    69496.826   -114.14607   -114.14607 
Loop time of 12.1441 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.115 ns/day, 3.373 hours/ns, 82.345 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.708     | 11.708     | 11.708     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060416   | 0.060416   | 0.060416   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31562    | 0.31562    | 0.31562    |   0.0 |  2.60
Other   |            | 0.06005    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316562 ave 316562 max 316562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316562
Ave neighs/atom = 79.1405
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 = 332.575194959265, Press = -0.824618808642733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14816.337   -14816.337   -14989.673   -14989.673    335.33096    335.33096    69496.826    69496.826   -114.14607   -114.14607 
   16000   -14820.274   -14820.274   -14991.764   -14991.764    331.75827    331.75827    69405.784    69405.784    1706.5637    1706.5637 
Loop time of 10.9999 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.855 ns/day, 3.056 hours/ns, 90.910 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.721     | 10.721     | 10.721     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07585    | 0.07585    | 0.07585    |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.1829     | 0.1829     | 0.1829     |   0.0 |  1.66
Other   |            | 0.01986    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316496 ave 316496 max 316496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316496
Ave neighs/atom = 79.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.52287236336, Press = -1.06207819046293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14820.274   -14820.274   -14991.764   -14991.764    331.75827    331.75827    69405.784    69405.784    1706.5637    1706.5637 
   17000   -14815.497   -14815.497   -14986.724   -14986.724    331.25181    331.25181    69467.056    69467.056    1167.5826    1167.5826 
Loop time of 9.85746 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.765 ns/day, 2.738 hours/ns, 101.446 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5138     | 9.5138     | 9.5138     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040508   | 0.040508   | 0.040508   |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24303    | 0.24303    | 0.24303    |   0.0 |  2.47
Other   |            | 0.06008    |            |       |  0.61

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316748 ave 316748 max 316748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316748
Ave neighs/atom = 79.187
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 = 332.554621059657, Press = -4.06415657621861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14815.497   -14815.497   -14986.724   -14986.724    331.25181    331.25181    69467.056    69467.056    1167.5826    1167.5826 
   18000   -14822.452   -14822.452   -14990.787   -14990.787    325.65386    325.65386    69431.504    69431.504    1380.4924    1380.4924 
Loop time of 11.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.670 ns/day, 3.129 hours/ns, 88.771 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.882     | 10.882     | 10.882     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060073   | 0.060073   | 0.060073   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30338    | 0.30338    | 0.30338    |   0.0 |  2.69
Other   |            | 0.01991    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316768 ave 316768 max 316768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316768
Ave neighs/atom = 79.192
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 = 332.528699543158, Press = -0.119706370645414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14822.452   -14822.452   -14990.787   -14990.787    325.65386    325.65386    69431.504    69431.504    1380.4924    1380.4924 
   19000   -14815.804   -14815.804   -14989.133   -14989.133    335.31818    335.31818    69468.518    69468.518    491.31121    491.31121 
Loop time of 12.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.162 ns/day, 3.351 hours/ns, 82.891 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.56      | 11.56      | 11.56      |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060301   | 0.060301   | 0.060301   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42363    | 0.42363    | 0.42363    |   0.0 |  3.51
Other   |            | 0.01994    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316726 ave 316726 max 316726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316726
Ave neighs/atom = 79.1815
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 = 332.546942255989, Press = -3.24651622048981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14815.804   -14815.804   -14989.133   -14989.133    335.31818    335.31818    69468.518    69468.518    491.31121    491.31121 
   20000   -14813.856   -14813.856   -14989.052   -14989.052    338.92891    338.92891    69481.096    69481.096    285.16438    285.16438 
Loop time of 11.3882 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.587 ns/day, 3.163 hours/ns, 87.810 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.027     | 11.027     | 11.027     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079467   | 0.079467   | 0.079467   |   0.0 |  0.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26186    | 0.26186    | 0.26186    |   0.0 |  2.30
Other   |            | 0.01966    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316590 ave 316590 max 316590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316590
Ave neighs/atom = 79.1475
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 = 332.530346382002, Press = -1.23891101413155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14813.856   -14813.856   -14989.052   -14989.052    338.92891    338.92891    69481.096    69481.096    285.16438    285.16438 
   21000   -14820.847   -14820.847   -14988.348   -14988.348    324.04258    324.04258    69455.647    69455.647    1130.6958    1130.6958 
Loop time of 10.4869 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.239 ns/day, 2.913 hours/ns, 95.357 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.126     | 10.126     | 10.126     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079594   | 0.079594   | 0.079594   |   0.0 |  0.76
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24085    | 0.24085    | 0.24085    |   0.0 |  2.30
Other   |            | 0.04087    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316802 ave 316802 max 316802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316802
Ave neighs/atom = 79.2005
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 = 332.637612871691, Press = 0.931979585297454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14820.847   -14820.847   -14988.348   -14988.348    324.04258    324.04258    69455.647    69455.647    1130.6958    1130.6958 
   22000   -14815.235   -14815.235    -14986.41    -14986.41    331.14943    331.14943    69425.643    69425.643    2398.7285    2398.7285 
Loop time of 10.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.323 ns/day, 2.884 hours/ns, 96.330 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9846     | 9.9846     | 9.9846     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079884   | 0.079884   | 0.079884   |   0.0 |  0.77
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25638    | 0.25638    | 0.25638    |   0.0 |  2.47
Other   |            | 0.06008    |            |       |  0.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316788 ave 316788 max 316788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316788
Ave neighs/atom = 79.197
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 = 332.664182746046, Press = -0.218710710516795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14815.235   -14815.235    -14986.41    -14986.41    331.14943    331.14943    69425.643    69425.643    2398.7285    2398.7285 
   23000   -14819.695   -14819.695   -14988.668   -14988.668    326.89021    326.89021     69521.18     69521.18   -763.16919   -763.16919 
Loop time of 10.0316 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.613 ns/day, 2.787 hours/ns, 99.685 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7659     | 9.7659     | 9.7659     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040417   | 0.040417   | 0.040417   |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20534    | 0.20534    | 0.20534    |   0.0 |  2.05
Other   |            | 0.01989    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316788 ave 316788 max 316788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316788
Ave neighs/atom = 79.197
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 = 332.697423305276, Press = -0.98034614638186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14819.695   -14819.695   -14988.668   -14988.668    326.89021    326.89021     69521.18     69521.18   -763.16919   -763.16919 
   24000   -14816.007   -14816.007    -14989.62    -14989.62    335.86664    335.86664    69495.219    69495.219   -208.55235   -208.55235 
Loop time of 11.6794 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.398 ns/day, 3.244 hours/ns, 85.621 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.237     | 11.237     | 11.237     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099851   | 0.099851   | 0.099851   |   0.0 |  0.85
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30246    | 0.30246    | 0.30246    |   0.0 |  2.59
Other   |            | 0.03971    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316670 ave 316670 max 316670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316670
Ave neighs/atom = 79.1675
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 = 332.671157792033, Press = -0.855000336349224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14816.007   -14816.007    -14989.62    -14989.62    335.86664    335.86664    69495.219    69495.219   -208.55235   -208.55235 
   25000   -14814.687   -14814.687   -14987.206   -14987.206    333.74995    333.74995    69457.039    69457.039    1326.3836    1326.3836 
Loop time of 9.26037 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.330 ns/day, 2.572 hours/ns, 107.987 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9983     | 8.9983     | 8.9983     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039597   | 0.039597   | 0.039597   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20288    | 0.20288    | 0.20288    |   0.0 |  2.19
Other   |            | 0.01953    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316608 ave 316608 max 316608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316608
Ave neighs/atom = 79.152
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 = 332.777214965355, Press = -2.97912104141192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14814.687   -14814.687   -14987.206   -14987.206    333.74995    333.74995    69457.039    69457.039    1326.3836    1326.3836 
   26000   -14816.157   -14816.157   -14989.451   -14989.451     335.2492     335.2492    69490.676    69490.676   -103.94127   -103.94127 
Loop time of 9.74702 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.864 ns/day, 2.708 hours/ns, 102.595 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4047     | 9.4047     | 9.4047     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05991    | 0.05991    | 0.05991    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2626     | 0.2626     | 0.2626     |   0.0 |  2.69
Other   |            | 0.01973    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316736 ave 316736 max 316736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316736
Ave neighs/atom = 79.184
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 = 332.831712413876, Press = -2.85025496982197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14816.157   -14816.157   -14989.451   -14989.451     335.2492     335.2492    69490.676    69490.676   -103.94127   -103.94127 
   27000   -14815.992   -14815.992   -14990.105   -14990.105    336.83354    336.83354    69523.797    69523.797   -1241.1342   -1241.1342 
Loop time of 11.7777 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.336 ns/day, 3.272 hours/ns, 84.906 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.314     | 11.314     | 11.314     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060757   | 0.060757   | 0.060757   |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32256    | 0.32256    | 0.32256    |   0.0 |  2.74
Other   |            | 0.0803     |            |       |  0.68

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316594 ave 316594 max 316594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316594
Ave neighs/atom = 79.1485
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 = 332.908077159573, Press = -0.996170349729681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14815.992   -14815.992   -14990.105   -14990.105    336.83354    336.83354    69523.797    69523.797   -1241.1342   -1241.1342 
   28000   -14822.076   -14822.076   -14994.821   -14994.821    334.18807    334.18807     69424.17     69424.17    309.49718    309.49718 
Loop time of 9.92035 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.709 ns/day, 2.756 hours/ns, 100.803 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.598      | 9.598      | 9.598      |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059499   | 0.059499   | 0.059499   |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24312    | 0.24312    | 0.24312    |   0.0 |  2.45
Other   |            | 0.01971    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316484 ave 316484 max 316484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316484
Ave neighs/atom = 79.121
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 = 332.860462247665, Press = -0.0821874771740806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14822.076   -14822.076   -14994.821   -14994.821    334.18807    334.18807     69424.17     69424.17    309.49718    309.49718 
   29000   -14811.729   -14811.729   -14986.249   -14986.249    337.62175    337.62175    69559.754    69559.754   -1182.6059   -1182.6059 
Loop time of 11.1764 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.731 ns/day, 3.105 hours/ns, 89.474 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.863     | 10.863     | 10.863     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070038   | 0.070038   | 0.070038   |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20313    | 0.20313    | 0.20313    |   0.0 |  1.82
Other   |            | 0.03983    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316664 ave 316664 max 316664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316664
Ave neighs/atom = 79.166
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 = 332.911054543461, Press = -0.681413366054334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14811.729   -14811.729   -14986.249   -14986.249    337.62175    337.62175    69559.754    69559.754   -1182.6059   -1182.6059 
   30000   -14817.308   -14817.308   -14988.647   -14988.647    331.46672    331.46672    69505.849    69505.849   -461.25977   -461.25977 
Loop time of 9.9475 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.686 ns/day, 2.763 hours/ns, 100.528 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5432     | 9.5432     | 9.5432     |   0.0 | 95.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080259   | 0.080259   | 0.080259   |   0.0 |  0.81
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28399    | 0.28399    | 0.28399    |   0.0 |  2.85
Other   |            | 0.04003    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316538 ave 316538 max 316538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316538
Ave neighs/atom = 79.1345
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 = 332.919881231329, Press = -1.22476370549082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14817.308   -14817.308   -14988.647   -14988.647    331.46672    331.46672    69505.849    69505.849   -461.25977   -461.25977 
   31000   -14818.979   -14818.979   -14990.349   -14990.349    331.52752    331.52752    69488.394    69488.394   -321.47095   -321.47095 
Loop time of 10.6144 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.140 ns/day, 2.948 hours/ns, 94.212 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.159     | 10.159     | 10.159     |   0.0 | 95.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11095    | 0.11095    | 0.11095    |   0.0 |  1.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30463    | 0.30463    | 0.30463    |   0.0 |  2.87
Other   |            | 0.04029    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316568 ave 316568 max 316568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316568
Ave neighs/atom = 79.142
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 = 332.965767863524, Press = -1.47488402413613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14818.979   -14818.979   -14990.349   -14990.349    331.52752    331.52752    69488.394    69488.394   -321.47095   -321.47095 
   32000   -14818.355   -14818.355   -14990.663   -14990.663    333.34226    333.34226     69514.78     69514.78   -1137.6246   -1137.6246 
Loop time of 9.2674 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.323 ns/day, 2.574 hours/ns, 107.905 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8843     | 8.8843     | 8.8843     |   0.0 | 95.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039656   | 0.039656   | 0.039656   |   0.0 |  0.43
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28363    | 0.28363    | 0.28363    |   0.0 |  3.06
Other   |            | 0.0598     |            |       |  0.65

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316636 ave 316636 max 316636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316636
Ave neighs/atom = 79.159
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
69486.7360628772

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0