# 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 3.52422046661377*${_u_distance}
variable latticeconst_converted equal 3.52422046661377*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422046661377
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000488043 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 EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005
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 43771.2759820641    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.2759820641*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.2759820641 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      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   -17694.795   -17694.795    -17835.99    -17835.99       273.15       273.15    43771.276    43771.276    3445.2976    3445.2976 
    1000   -17541.454   -17541.454   -17695.974   -17695.974    298.92835    298.92835    44367.203    44367.203   -2812.4319   -2812.4319 
Loop time of 15.3673 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.622 ns/day, 4.269 hours/ns, 65.073 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    | 14.782     | 14.782     | 14.782     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11875    | 0.11875    | 0.11875    |   0.0 |  0.77
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.40694    | 0.40694    | 0.40694    |   0.0 |  2.65
Other   |            | 0.0599     |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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   -17541.454   -17541.454   -17695.974   -17695.974    298.92835    298.92835    44367.203    44367.203   -2812.4319   -2812.4319 
    2000   -17552.681   -17552.681   -17694.739   -17694.739    274.82022    274.82022    44320.465    44320.465   -956.65022   -956.65022 
Loop time of 15.4313 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.599 ns/day, 4.286 hours/ns, 64.803 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    | 14.886     | 14.886     | 14.886     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038834   | 0.038834   | 0.038834   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.4467     | 0.4467     | 0.4467     |   0.0 |  2.89
Other   |            | 0.06014    |            |       |  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:  343734 ave 343734 max 343734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343734
Ave neighs/atom = 85.9335
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   -17552.681   -17552.681   -17694.739   -17694.739    274.82022    274.82022    44320.465    44320.465   -956.65022   -956.65022 
    3000   -17548.831   -17548.831   -17693.212   -17693.212    279.31485    279.31485    44278.619    44278.619    1038.2153    1038.2153 
Loop time of 15.0706 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.733 ns/day, 4.186 hours/ns, 66.354 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.545     | 14.545     | 14.545     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058283   | 0.058283   | 0.058283   |   0.0 |  0.39
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.38718    | 0.38718    | 0.38718    |   0.0 |  2.57
Other   |            | 0.08001    |            |       |  0.53

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:  343720 ave 343720 max 343720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343720
Ave neighs/atom = 85.93
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 = 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   -17548.831   -17548.831   -17693.212   -17693.212    279.31485    279.31485    44278.619    44278.619    1038.2153    1038.2153 
    4000   -17549.671   -17549.671   -17690.983   -17690.983    273.37668    273.37668    44325.965    44325.965   -710.09004   -710.09004 
Loop time of 14.5709 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.930 ns/day, 4.047 hours/ns, 68.630 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.166     | 14.166     | 14.166     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11739    | 0.11739    | 0.11739    |   0.0 |  0.81
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26779    | 0.26779    | 0.26779    |   0.0 |  1.84
Other   |            | 0.01969    |            |       |  0.14

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:  343770 ave 343770 max 343770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343770
Ave neighs/atom = 85.9425
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   -17549.671   -17549.671   -17690.983   -17690.983    273.37668    273.37668    44325.965    44325.965   -710.09004   -710.09004 
    5000   -17551.281   -17551.281   -17692.998   -17692.998    274.16245    274.16245    44331.867    44331.867   -1222.0797   -1222.0797 
Loop time of 15.3084 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.644 ns/day, 4.252 hours/ns, 65.323 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    | 14.753     | 14.753     | 14.753     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068272   | 0.068272   | 0.068272   |   0.0 |  0.45
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.43703    | 0.43703    | 0.43703    |   0.0 |  2.85
Other   |            | 0.04965    |            |       |  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:  343696 ave 343696 max 343696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343696
Ave neighs/atom = 85.924
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 = 274.627812564835, Press = 92.4592725695592
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   -17551.281   -17551.281   -17692.998   -17692.998    274.16245    274.16245    44331.867    44331.867   -1222.0797   -1222.0797 
    6000   -17548.281   -17548.281   -17690.655   -17690.655    275.43281    275.43281    44303.949    44303.949    341.81755    341.81755 
Loop time of 16.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.280 ns/day, 4.545 hours/ns, 61.114 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.733     | 15.733     | 15.733     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07861    | 0.07861    | 0.07861    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.51198    | 0.51198    | 0.51198    |   0.0 |  3.13
Other   |            | 0.03981    |            |       |  0.24

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:  343724 ave 343724 max 343724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343724
Ave neighs/atom = 85.931
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 = 272.64752817478, Press = 17.6051345096045
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   -17548.281   -17548.281   -17690.655   -17690.655    275.43281    275.43281    44303.949    44303.949    341.81755    341.81755 
    7000   -17552.774   -17552.774   -17692.508   -17692.508    270.32561    270.32561     44303.82     44303.82    54.315711    54.315711 
Loop time of 15.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.405 ns/day, 4.440 hours/ns, 62.559 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    | 15.504     | 15.504     | 15.504     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058891   | 0.058891   | 0.058891   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31223    | 0.31223    | 0.31223    |   0.0 |  1.95
Other   |            | 0.1101     |            |       |  0.69

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:  343718 ave 343718 max 343718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343718
Ave neighs/atom = 85.9295
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 = 273.065837780844, Press = 13.3759418680528
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   -17552.774   -17552.774   -17692.508   -17692.508    270.32561    270.32561     44303.82     44303.82    54.315711    54.315711 
    8000   -17549.275   -17549.275   -17691.931   -17691.931    275.97803    275.97803    44334.764    44334.764   -913.15489   -913.15489 
Loop time of 15.5465 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.558 ns/day, 4.318 hours/ns, 64.323 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.034     | 15.034     | 15.034     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089224   | 0.089224   | 0.089224   |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3834     | 0.3834     | 0.3834     |   0.0 |  2.47
Other   |            | 0.04002    |            |       |  0.26

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:  343730 ave 343730 max 343730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343730
Ave neighs/atom = 85.9325
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 = 272.965330669329, Press = 10.2885507561229
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   -17549.275   -17549.275   -17691.931   -17691.931    275.97803    275.97803    44334.764    44334.764   -913.15489   -913.15489 
    9000   -17550.665   -17550.665   -17691.788   -17691.788    273.01206    273.01206    44291.601    44291.601    718.95749    718.95749 
Loop time of 16.0007 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.400 ns/day, 4.445 hours/ns, 62.497 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    | 15.519     | 15.519     | 15.519     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12878    | 0.12878    | 0.12878    |   0.0 |  0.80
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30327    | 0.30327    | 0.30327    |   0.0 |  1.90
Other   |            | 0.04992    |            |       |  0.31

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:  343712 ave 343712 max 343712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343712
Ave neighs/atom = 85.928
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 = 273.184044436101, Press = 6.85211846588759
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   -17550.665   -17550.665   -17691.788   -17691.788    273.01206    273.01206    44291.601    44291.601    718.95749    718.95749 
   10000   -17548.185   -17548.185   -17689.409   -17689.409    273.20656    273.20656    44347.395    44347.395   -1460.9151   -1460.9151 
Loop time of 15.4044 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.609 ns/day, 4.279 hours/ns, 64.917 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    | 14.905     | 14.905     | 14.905     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078535   | 0.078535   | 0.078535   |   0.0 |  0.51
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.34133    | 0.34133    | 0.34133    |   0.0 |  2.22
Other   |            | 0.07988    |            |       |  0.52

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:  343714 ave 343714 max 343714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343714
Ave neighs/atom = 85.9285
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 = 273.541214061795, Press = 11.6224763904642
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   -17548.185   -17548.185   -17689.409   -17689.409    273.20656    273.20656    44347.395    44347.395   -1460.9151   -1460.9151 
   11000   -17550.637   -17550.637   -17690.934   -17690.934    271.41446    271.41446    44238.063    44238.063    3226.2496    3226.2496 
Loop time of 14.8924 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.802 ns/day, 4.137 hours/ns, 67.148 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.382     | 14.382     | 14.382     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11876    | 0.11876    | 0.11876    |   0.0 |  0.80
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37205    | 0.37205    | 0.37205    |   0.0 |  2.50
Other   |            | 0.01971    |            |       |  0.13

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:  343690 ave 343690 max 343690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343690
Ave neighs/atom = 85.9225
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 = 273.620526665224, Press = -0.273742519107324
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   -17550.637   -17550.637   -17690.934   -17690.934    271.41446    271.41446    44238.063    44238.063    3226.2496    3226.2496 
   12000   -17554.329   -17554.329    -17693.23    -17693.23    268.71253    268.71253    44346.154    44346.154   -1835.2566   -1835.2566 
Loop time of 15.0498 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.741 ns/day, 4.180 hours/ns, 66.446 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.531     | 14.531     | 14.531     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058247   | 0.058247   | 0.058247   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37093    | 0.37093    | 0.37093    |   0.0 |  2.46
Other   |            | 0.08972    |            |       |  0.60

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:  343770 ave 343770 max 343770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343770
Ave neighs/atom = 85.9425
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 = 273.572746144018, Press = 1.25267612208232
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   -17554.329   -17554.329    -17693.23    -17693.23    268.71253    268.71253    44346.154    44346.154   -1835.2566   -1835.2566 
   13000   -17550.296   -17550.296   -17692.571   -17692.571     275.2414     275.2414    44286.134    44286.134    952.22667    952.22667 
Loop time of 15.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.755 ns/day, 4.170 hours/ns, 66.610 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    | 14.451     | 14.451     | 14.451     |   0.0 | 96.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042422   | 0.042422   | 0.042422   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47938    | 0.47938    | 0.47938    |   0.0 |  3.19
Other   |            | 0.03951    |            |       |  0.26

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:  343672 ave 343672 max 343672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343672
Ave neighs/atom = 85.918
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 = 273.352007154434, Press = 4.68616652868734
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   -17550.296   -17550.296   -17692.571   -17692.571     275.2414     275.2414    44286.134    44286.134    952.22667    952.22667 
   14000   -17552.475   -17552.475   -17691.684   -17691.684    269.31094    269.31094    44320.111    44320.111   -466.97027   -466.97027 
Loop time of 15.6457 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.522 ns/day, 4.346 hours/ns, 63.915 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    | 15.144     | 15.144     | 15.144     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058702   | 0.058702   | 0.058702   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40328    | 0.40328    | 0.40328    |   0.0 |  2.58
Other   |            | 0.03959    |            |       |  0.25

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:  343758 ave 343758 max 343758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343758
Ave neighs/atom = 85.9395
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 = 273.323466671111, Press = 2.42967681609689
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   -17552.475   -17552.475   -17691.684   -17691.684    269.31094    269.31094    44320.111    44320.111   -466.97027   -466.97027 
   15000   -17552.894   -17552.894   -17694.597   -17694.597    274.13443    274.13443    44262.559    44262.559    1619.5417    1619.5417 
Loop time of 15.3747 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.620 ns/day, 4.271 hours/ns, 65.042 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    | 14.975     | 14.975     | 14.975     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058469   | 0.058469   | 0.058469   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32173    | 0.32173    | 0.32173    |   0.0 |  2.09
Other   |            | 0.01969    |            |       |  0.13

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:  343726 ave 343726 max 343726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343726
Ave neighs/atom = 85.9315
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 = 273.050138295818, Press = 4.02727773592634
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   -17552.894   -17552.894   -17694.597   -17694.597    274.13443    274.13443    44262.559    44262.559    1619.5417    1619.5417 
   16000    -17551.67    -17551.67   -17689.706   -17689.706    267.03906    267.03906    44366.018    44366.018   -2282.1079   -2282.1079 
Loop time of 14.4741 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.969 ns/day, 4.021 hours/ns, 69.089 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    | 13.847     | 13.847     | 13.847     |   0.0 | 95.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13854    | 0.13854    | 0.13854    |   0.0 |  0.96
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40982    | 0.40982    | 0.40982    |   0.0 |  2.83
Other   |            | 0.07883    |            |       |  0.54

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:  343758 ave 343758 max 343758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343758
Ave neighs/atom = 85.9395
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 = 273.094880391395, Press = -1.46551658897431
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    -17551.67    -17551.67   -17689.706   -17689.706    267.03906    267.03906    44366.018    44366.018   -2282.1079   -2282.1079 
   17000   -17548.361   -17548.361   -17689.907   -17689.907     273.8315     273.8315    44296.192    44296.192    691.78814    691.78814 
Loop time of 15.5457 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.558 ns/day, 4.318 hours/ns, 64.327 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    | 14.977     | 14.977     | 14.977     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098624   | 0.098624   | 0.098624   |   0.0 |  0.63
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.44999    | 0.44999    | 0.44999    |   0.0 |  2.89
Other   |            | 0.01954    |            |       |  0.13

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:  343690 ave 343690 max 343690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343690
Ave neighs/atom = 85.9225
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 = 273.185330919892, Press = 5.99907980829264
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   -17548.361   -17548.361   -17689.907   -17689.907     273.8315     273.8315    44296.192    44296.192    691.78814    691.78814 
   18000   -17553.133   -17553.133   -17691.465   -17691.465    267.61248    267.61248    44323.321    44323.321    -760.1954    -760.1954 
Loop time of 14.5783 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.927 ns/day, 4.050 hours/ns, 68.595 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.937     | 13.937     | 13.937     |   0.0 | 95.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19866    | 0.19866    | 0.19866    |   0.0 |  1.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42299    | 0.42299    | 0.42299    |   0.0 |  2.90
Other   |            | 0.01936    |            |       |  0.13

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:  343756 ave 343756 max 343756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343756
Ave neighs/atom = 85.939
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 = 273.268536159719, Press = -0.90216788237212
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   -17553.133   -17553.133   -17691.465   -17691.465    267.61248    267.61248    44323.321    44323.321    -760.1954    -760.1954 
   19000   -17550.078   -17550.078   -17690.449   -17690.449    271.55775    271.55775    44290.813    44290.813    948.46991    948.46991 
Loop time of 15.3039 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.646 ns/day, 4.251 hours/ns, 65.343 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    | 14.864     | 14.864     | 14.864     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078478   | 0.078478   | 0.078478   |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30132    | 0.30132    | 0.30132    |   0.0 |  1.97
Other   |            | 0.05983    |            |       |  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:  343738 ave 343738 max 343738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343738
Ave neighs/atom = 85.9345
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 = 273.278346377935, Press = 5.69457288949555
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   -17550.078   -17550.078   -17690.449   -17690.449    271.55775    271.55775    44290.813    44290.813    948.46991    948.46991 
   20000   -17556.072   -17556.072   -17694.788   -17694.788    268.35505    268.35505    44292.734    44292.734    241.58303    241.58303 
Loop time of 14.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.784 ns/day, 4.149 hours/ns, 66.949 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    | 14.518     | 14.518     | 14.518     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05852    | 0.05852    | 0.05852    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34046    | 0.34046    | 0.34046    |   0.0 |  2.28
Other   |            | 0.01964    |            |       |  0.13

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:  343746 ave 343746 max 343746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343746
Ave neighs/atom = 85.9365
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 = 273.209933703736, Press = -0.225480684963422
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   -17556.072   -17556.072   -17694.788   -17694.788    268.35505    268.35505    44292.734    44292.734    241.58303    241.58303 
   21000   -17548.788   -17548.788    -17688.22    -17688.22    269.74203    269.74203    44320.583    44320.583   -232.86187   -232.86187 
Loop time of 15.0643 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.735 ns/day, 4.185 hours/ns, 66.382 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.564     | 14.564     | 14.564     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10845    | 0.10845    | 0.10845    |   0.0 |  0.72
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37224    | 0.37224    | 0.37224    |   0.0 |  2.47
Other   |            | 0.0196     |            |       |  0.13

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:  343732 ave 343732 max 343732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343732
Ave neighs/atom = 85.933
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 = 273.135479965724, Press = 1.35760599645191
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   -17548.788   -17548.788    -17688.22    -17688.22    269.74203    269.74203    44320.583    44320.583   -232.86187   -232.86187 
   22000   -17553.344   -17553.344    -17692.32    -17692.32    268.85886    268.85886     44296.19     44296.19    362.59662    362.59662 
Loop time of 13.8449 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.241 ns/day, 3.846 hours/ns, 72.229 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.488     | 13.488     | 13.488     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057947   | 0.057947   | 0.057947   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27949    | 0.27949    | 0.27949    |   0.0 |  2.02
Other   |            | 0.01955    |            |       |  0.14

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:  343718 ave 343718 max 343718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343718
Ave neighs/atom = 85.9295
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 = 273.046170467507, Press = 2.9472881224596
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   -17553.344   -17553.344    -17692.32    -17692.32    268.85886    268.85886     44296.19     44296.19    362.59662    362.59662 
   23000   -17548.305   -17548.305   -17690.435   -17690.435    274.95927    274.95927    44332.673    44332.673   -931.74764   -931.74764 
Loop time of 14.0819 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.136 ns/day, 3.912 hours/ns, 71.013 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    | 13.713     | 13.713     | 13.713     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03854    | 0.03854    | 0.03854    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29095    | 0.29095    | 0.29095    |   0.0 |  2.07
Other   |            | 0.03968    |            |       |  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:  343768 ave 343768 max 343768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343768
Ave neighs/atom = 85.942
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 = 273.0231058049, Press = 0.427315048217268
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   -17548.305   -17548.305   -17690.435   -17690.435    274.95927    274.95927    44332.673    44332.673   -931.74764   -931.74764 
   24000    -17552.13    -17552.13   -17691.355   -17691.355    269.34025    269.34025    44303.877    44303.877    250.35486    250.35486 
Loop time of 13.5283 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.387 ns/day, 3.758 hours/ns, 73.919 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.101     | 13.101     | 13.101     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09806    | 0.09806    | 0.09806    |   0.0 |  0.72
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31017    | 0.31017    | 0.31017    |   0.0 |  2.29
Other   |            | 0.01952    |            |       |  0.14

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:  343704 ave 343704 max 343704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343704
Ave neighs/atom = 85.926
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 = 273.073846986562, Press = 3.96744904443818
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    -17552.13    -17552.13   -17691.355   -17691.355    269.34025    269.34025    44303.877    44303.877    250.35486    250.35486 
   25000   -17547.959   -17547.959    -17689.77    -17689.77    274.34229    274.34229    44271.967    44271.967    1874.7016    1874.7016 
Loop time of 15.3191 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.640 ns/day, 4.255 hours/ns, 65.278 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    | 14.826     | 14.826     | 14.826     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058431   | 0.058431   | 0.058431   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41446    | 0.41446    | 0.41446    |   0.0 |  2.71
Other   |            | 0.01983    |            |       |  0.13

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:  343734 ave 343734 max 343734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343734
Ave neighs/atom = 85.9335
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 = 273.1257174842, Press = -0.262595957773676
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   -17547.959   -17547.959    -17689.77    -17689.77    274.34229    274.34229    44271.967    44271.967    1874.7016    1874.7016 
   26000   -17546.275   -17546.275    -17687.93    -17687.93    274.04217    274.04217    44361.796    44361.796   -1938.5236   -1938.5236 
Loop time of 14.7053 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.875 ns/day, 4.085 hours/ns, 68.003 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.195     | 14.195     | 14.195     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058381   | 0.058381   | 0.058381   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36197    | 0.36197    | 0.36197    |   0.0 |  2.46
Other   |            | 0.08983    |            |       |  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:  343764 ave 343764 max 343764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343764
Ave neighs/atom = 85.941
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 = 273.124343643895, Press = 1.61279841646924
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   -17546.275   -17546.275    -17687.93    -17687.93    274.04217    274.04217    44361.796    44361.796   -1938.5236   -1938.5236 
   27000   -17550.613   -17550.613     -17691.1     -17691.1    271.78139    271.78139    44311.481    44311.481    2.4507079    2.4507079 
Loop time of 13.8901 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.220 ns/day, 3.858 hours/ns, 71.994 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.309     | 13.309     | 13.309     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078511   | 0.078511   | 0.078511   |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43294    | 0.43294    | 0.43294    |   0.0 |  3.12
Other   |            | 0.07001    |            |       |  0.50

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:  343728 ave 343728 max 343728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343728
Ave neighs/atom = 85.932
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 = 273.205040864245, Press = 1.77447333224345
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   -17550.613   -17550.613     -17691.1     -17691.1    271.78139    271.78139    44311.481    44311.481    2.4507079    2.4507079 
   28000   -17545.648   -17545.648   -17691.577   -17691.577     282.3104     282.3104    44317.018    44317.018   -260.75376   -260.75376 
Loop time of 13.6658 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.322 ns/day, 3.796 hours/ns, 73.175 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.289     | 13.289     | 13.289     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075387   | 0.075387   | 0.075387   |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28146    | 0.28146    | 0.28146    |   0.0 |  2.06
Other   |            | 0.01966    |            |       |  0.14

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:  343702 ave 343702 max 343702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343702
Ave neighs/atom = 85.9255
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 = 273.236639804433, Press = 0.584227980887714
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   -17545.648   -17545.648   -17691.577   -17691.577     282.3104     282.3104    44317.018    44317.018   -260.75376   -260.75376 
   29000   -17550.915   -17550.915    -17691.78    -17691.78    272.51213    272.51213    44311.475    44311.475   -188.85098   -188.85098 
Loop time of 13.2942 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.499 ns/day, 3.693 hours/ns, 75.221 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.872     | 12.872     | 12.872     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038296   | 0.038296   | 0.038296   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3235     | 0.3235     | 0.3235     |   0.0 |  2.43
Other   |            | 0.06015    |            |       |  0.45

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:  343696 ave 343696 max 343696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343696
Ave neighs/atom = 85.924
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 = 273.293673174783, Press = 0.860929062926978
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   -17550.915   -17550.915    -17691.78    -17691.78    272.51213    272.51213    44311.475    44311.475   -188.85098   -188.85098 
   30000   -17550.246   -17550.246   -17690.855   -17690.855    272.01722    272.01722    44312.794    44312.794   -91.268962   -91.268962 
Loop time of 13.4363 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.430 ns/day, 3.732 hours/ns, 74.425 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.078     | 13.078     | 13.078     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057273   | 0.057273   | 0.057273   |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24123    | 0.24123    | 0.24123    |   0.0 |  1.80
Other   |            | 0.05976    |            |       |  0.44

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:  343764 ave 343764 max 343764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343764
Ave neighs/atom = 85.941
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 = 273.260074026052, Press = 0.367652464684588
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   -17550.246   -17550.246   -17690.855   -17690.855    272.01722    272.01722    44312.794    44312.794   -91.268962   -91.268962 
   31000   -17545.337   -17545.337   -17689.629   -17689.629    279.14266    279.14266    44332.059    44332.059   -763.75102   -763.75102 
Loop time of 14.4179 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.993 ns/day, 4.005 hours/ns, 69.358 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.988     | 13.988     | 13.988     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058141   | 0.058141   | 0.058141   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.332      | 0.332      | 0.332      |   0.0 |  2.30
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:  343732 ave 343732 max 343732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343732
Ave neighs/atom = 85.933
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 = 273.265751342987, Press = 1.07837996440979
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   -17545.337   -17545.337   -17689.629   -17689.629    279.14266    279.14266    44332.059    44332.059   -763.75102   -763.75102 
   32000   -17551.822   -17551.822   -17691.688   -17691.688    270.57999    270.57999    44264.844    44264.844    1871.2171    1871.2171 
Loop time of 11.8031 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.320 ns/day, 3.279 hours/ns, 84.723 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.375     | 11.375     | 11.375     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037719   | 0.037719   | 0.037719   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35074    | 0.35074    | 0.35074    |   0.0 |  2.97
Other   |            | 0.0397     |            |       |  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:  343748 ave 343748 max 343748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343748
Ave neighs/atom = 85.937
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 = 273.31012677616, Press = 1.42426465644034
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 
   32000   -17551.822   -17551.822   -17691.688   -17691.688    270.57999    270.57999    44264.844    44264.844    1871.2171    1871.2171 
   33000    -17549.33    -17549.33   -17690.293   -17690.293     272.7023     272.7023    44356.226    44356.226   -1867.5117   -1867.5117 
Loop time of 12.3498 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.996 ns/day, 3.430 hours/ns, 80.973 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.924     | 11.924     | 11.924     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11784    | 0.11784    | 0.11784    |   0.0 |  0.95
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24847    | 0.24847    | 0.24847    |   0.0 |  2.01
Other   |            | 0.05977    |            |       |  0.48

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:  343722 ave 343722 max 343722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343722
Ave neighs/atom = 85.9305
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 = 273.324648968675, Press = -0.943166636938831
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 
   33000    -17549.33    -17549.33   -17690.293   -17690.293     272.7023     272.7023    44356.226    44356.226   -1867.5117   -1867.5117 
   34000   -17555.129   -17555.129   -17694.545   -17694.545    269.70983    269.70983    44266.044    44266.044    1490.8283    1490.8283 
Loop time of 12.3831 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.977 ns/day, 3.440 hours/ns, 80.755 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.904     | 11.904     | 11.904     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098149   | 0.098149   | 0.098149   |   0.0 |  0.79
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.32143    | 0.32143    | 0.32143    |   0.0 |  2.60
Other   |            | 0.05983    |            |       |  0.48

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:  343684 ave 343684 max 343684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343684
Ave neighs/atom = 85.921
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 = 273.27889613125, Press = 2.48523883267565
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 
   34000   -17555.129   -17555.129   -17694.545   -17694.545    269.70983    269.70983    44266.044    44266.044    1490.8283    1490.8283 
   35000   -17548.109   -17548.109   -17690.315   -17690.315    275.10879    275.10879    44317.157    44317.157   -226.75759   -226.75759 
Loop time of 11.4422 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.551 ns/day, 3.178 hours/ns, 87.396 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.061     | 11.061     | 11.061     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078065   | 0.078065   | 0.078065   |   0.0 |  0.68
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28267    | 0.28267    | 0.28267    |   0.0 |  2.47
Other   |            | 0.02       |            |       |  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:  343764 ave 343764 max 343764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343764
Ave neighs/atom = 85.941
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44309.8721933642

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0