# 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 2.855279721319676*${_u_distance}
variable latticeconst_converted equal 2.855279721319676*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85527972131968
Lattice spacing in x,y,z = 2.85528 2.85528 2.85528
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5528 28.5528 28.5528)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000301838 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23278.0170915911    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.0170915911/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.0170915911/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.0170915911/(1*1*${_u_distance})
variable      V0_metal equal 23278.0170915911/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.0170915911*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.0170915911 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 = 7.8
  ghost atom cutoff = 7.8
  binsize = 3.9, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8158.7128   -8158.7128   -8244.7958   -8244.7958       333.15       333.15    23278.017    23278.017    3949.9565    3949.9565 
    1000   -8071.1274   -8071.1274   -8158.5292   -8158.5292    338.25398    338.25398    23452.124    23452.124   -670.36893   -670.36893 
Loop time of 29.2216 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.957 ns/day, 8.117 hours/ns, 34.221 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.876     | 28.876     | 28.876     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079598   | 0.079598   | 0.079598   |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21028    | 0.21028    | 0.21028    |   0.0 |  0.72
Other   |            | 0.05522    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8071.1274   -8071.1274   -8158.5292   -8158.5292    338.25398    338.25398    23452.124    23452.124   -670.36893   -670.36893 
    2000   -8068.3942   -8068.3942   -8154.3557   -8154.3557    332.67993    332.67993    23467.583    23467.583   -445.12718   -445.12718 
Loop time of 30.2492 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.856 ns/day, 8.403 hours/ns, 33.059 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.981     | 29.981     | 29.981     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053612   | 0.053612   | 0.053612   |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.19968    | 0.19968    | 0.19968    |   0.0 |  0.66
Other   |            | 0.01457    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8068.3942   -8068.3942   -8154.3557   -8154.3557    332.67993    332.67993    23467.583    23467.583   -445.12718   -445.12718 
    3000   -8073.2692   -8073.2692   -8156.0841   -8156.0841    320.50242    320.50242    23430.919    23430.919    1062.0618    1062.0618 
Loop time of 27.0233 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.197 ns/day, 7.506 hours/ns, 37.005 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.742     | 26.742     | 26.742     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098293   | 0.098293   | 0.098293   |   0.0 |  0.36
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.16816    | 0.16816    | 0.16816    |   0.0 |  0.62
Other   |            | 0.01447    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336024 ave 336024 max 336024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336024
Ave neighs/atom = 168.012
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8073.2692   -8073.2692   -8156.0841   -8156.0841    320.50242    320.50242    23430.919    23430.919    1062.0618    1062.0618 
    4000   -8067.4455   -8067.4455   -8156.9289   -8156.9289    346.31008    346.31008     23438.22     23438.22    791.11822    791.11822 
Loop time of 27.1088 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.187 ns/day, 7.530 hours/ns, 36.888 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    | 26.747     | 26.747     | 26.747     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097059   | 0.097059   | 0.097059   |   0.0 |  0.36
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2306     | 0.2306     | 0.2306     |   0.0 |  0.85
Other   |            | 0.03461    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336022 ave 336022 max 336022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336022
Ave neighs/atom = 168.011
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8067.4455   -8067.4455   -8156.9289   -8156.9289    346.31008    346.31008     23438.22     23438.22    791.11822    791.11822 
    5000    -8072.552    -8072.552   -8156.8045   -8156.8045    326.06574    326.06574    23504.678    23504.678   -4208.9144   -4208.9144 
Loop time of 28.8457 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.995 ns/day, 8.013 hours/ns, 34.667 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.532     | 28.532     | 28.532     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048635   | 0.048635   | 0.048635   |   0.0 |  0.17
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.23011    | 0.23011    | 0.23011    |   0.0 |  0.80
Other   |            | 0.03472    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336004 ave 336004 max 336004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336004
Ave neighs/atom = 168.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 328.114743847457, Press = -107.398672332856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -8072.552    -8072.552   -8156.8045   -8156.8045    326.06574    326.06574    23504.678    23504.678   -4208.9144   -4208.9144 
    6000   -8070.0437   -8070.0437   -8154.7433   -8154.7433    327.79628    327.79628      23431.6      23431.6    2033.5655    2033.5655 
Loop time of 25.9407 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.331 ns/day, 7.206 hours/ns, 38.549 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.657     | 25.657     | 25.657     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096946   | 0.096946   | 0.096946   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17236    | 0.17236    | 0.17236    |   0.0 |  0.66
Other   |            | 0.01395    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336014 ave 336014 max 336014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336014
Ave neighs/atom = 168.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.139379170468, Press = 113.605565935052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8070.0437   -8070.0437   -8154.7433   -8154.7433    327.79628    327.79628      23431.6      23431.6    2033.5655    2033.5655 
    7000   -8067.6709   -8067.6709   -8157.5042   -8157.5042    347.66432    347.66432    23441.518    23441.518    565.48505    565.48505 
Loop time of 25.978 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.326 ns/day, 7.216 hours/ns, 38.494 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.734     | 25.734     | 25.734     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076767   | 0.076767   | 0.076767   |   0.0 |  0.30
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15286    | 0.15286    | 0.15286    |   0.0 |  0.59
Other   |            | 0.01451    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336032 ave 336032 max 336032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336032
Ave neighs/atom = 168.016
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 = 333.521306399873, Press = -18.1589779485961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8067.6709   -8067.6709   -8157.5042   -8157.5042    347.66432    347.66432    23441.518    23441.518    565.48505    565.48505 
    8000   -8070.3229   -8070.3229   -8159.2301   -8159.2301    344.07976    344.07976    23476.312    23476.312   -2226.0686   -2226.0686 
Loop time of 25.3304 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.411 ns/day, 7.036 hours/ns, 39.478 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    | 24.955     | 24.955     | 24.955     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11927    | 0.11927    | 0.11927    |   0.0 |  0.47
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22243    | 0.22243    | 0.22243    |   0.0 |  0.88
Other   |            | 0.03415    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.569956511438, Press = 24.4134791779258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8070.3229   -8070.3229   -8159.2301   -8159.2301    344.07976    344.07976    23476.312    23476.312   -2226.0686   -2226.0686 
    9000   -8071.5072   -8071.5072   -8155.6516   -8155.6516    325.64753    325.64753    23417.996    23417.996    2035.0306    2035.0306 
Loop time of 24.2171 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.568 ns/day, 6.727 hours/ns, 41.293 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.89      | 23.89      | 23.89      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056962   | 0.056962   | 0.056962   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1749     | 0.1749     | 0.1749     |   0.0 |  0.72
Other   |            | 0.09472    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336022 ave 336022 max 336022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336022
Ave neighs/atom = 168.011
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 = 334.172754949542, Press = 13.5179750587846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8071.5072   -8071.5072   -8155.6516   -8155.6516    325.64753    325.64753    23417.996    23417.996    2035.0306    2035.0306 
   10000   -8068.0831   -8068.0831   -8154.9222   -8154.9222    336.07617    336.07617    23454.967    23454.967   -325.08842   -325.08842 
Loop time of 23.4225 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.689 ns/day, 6.506 hours/ns, 42.694 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.094     | 23.094     | 23.094     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060808   | 0.060808   | 0.060808   |   0.0 |  0.26
Output  | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 |   0.0 |  0.00
Modify  | 0.23274    | 0.23274    | 0.23274    |   0.0 |  0.99
Other   |            | 0.03511    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336034 ave 336034 max 336034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336034
Ave neighs/atom = 168.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.287464468368, Press = -0.359331055690595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8068.0831   -8068.0831   -8154.9222   -8154.9222    336.07617    336.07617    23454.967    23454.967   -325.08842   -325.08842 
   11000   -8068.2901   -8068.2901   -8155.1187   -8155.1187    336.03572    336.03572    23477.242    23477.242   -1995.7499   -1995.7499 
Loop time of 25.1265 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.439 ns/day, 6.980 hours/ns, 39.799 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.799     | 24.799     | 24.799     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078013   | 0.078013   | 0.078013   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21452    | 0.21452    | 0.21452    |   0.0 |  0.85
Other   |            | 0.03496    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336028 ave 336028 max 336028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336028
Ave neighs/atom = 168.014
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 = 334.42268753938, Press = 2.41875026252738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8068.2901   -8068.2901   -8155.1187   -8155.1187    336.03572    336.03572    23477.242    23477.242   -1995.7499   -1995.7499 
   12000   -8066.3339   -8066.3339   -8153.6606   -8153.6606    337.96333    337.96333    23442.727    23442.727    1047.0631    1047.0631 
Loop time of 25.5564 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.381 ns/day, 7.099 hours/ns, 39.129 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.308     | 25.308     | 25.308     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07849    | 0.07849    | 0.07849    |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15487    | 0.15487    | 0.15487    |   0.0 |  0.61
Other   |            | 0.01461    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336018 ave 336018 max 336018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336018
Ave neighs/atom = 168.009
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 = 334.231874312332, Press = 8.58795821584081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8066.3339   -8066.3339   -8153.6606   -8153.6606    337.96333    337.96333    23442.727    23442.727    1047.0631    1047.0631 
   13000   -8072.6293   -8072.6293   -8157.7363   -8157.7363    329.37313    329.37313    23401.681    23401.681    3007.2664    3007.2664 
Loop time of 23.8855 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.617 ns/day, 6.635 hours/ns, 41.866 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    | 23.617     | 23.617     | 23.617     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078555   | 0.078555   | 0.078555   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17515    | 0.17515    | 0.17515    |   0.0 |  0.73
Other   |            | 0.01484    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336048 ave 336048 max 336048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336048
Ave neighs/atom = 168.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.319799076636, Press = -2.41596991638661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8072.6293   -8072.6293   -8157.7363   -8157.7363    329.37313    329.37313    23401.681    23401.681    3007.2664    3007.2664 
   14000   -8068.7572   -8068.7572    -8153.415    -8153.415     327.6342     327.6342    23510.046    23510.046   -3939.6987   -3939.6987 
Loop time of 22.9059 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.772 ns/day, 6.363 hours/ns, 43.657 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    | 22.62      | 22.62      | 22.62      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097621   | 0.097621   | 0.097621   |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11338    | 0.11338    | 0.11338    |   0.0 |  0.49
Other   |            | 0.07449    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336040 ave 336040 max 336040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336040
Ave neighs/atom = 168.02
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 = 334.143375988404, Press = -2.8543172628922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8068.7572   -8068.7572    -8153.415    -8153.415     327.6342     327.6342    23510.046    23510.046   -3939.6987   -3939.6987 
   15000   -8076.4525   -8076.4525   -8160.3038   -8160.3038    324.51314    324.51314    23433.998    23433.998    613.27981    613.27981 
Loop time of 22.8731 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.777 ns/day, 6.354 hours/ns, 43.720 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    | 22.548     | 22.548     | 22.548     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13746    | 0.13746    | 0.13746    |   0.0 |  0.60
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.15297    | 0.15297    | 0.15297    |   0.0 |  0.67
Other   |            | 0.03476    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336018 ave 336018 max 336018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336018
Ave neighs/atom = 168.009
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 = 333.949338303144, Press = 7.20708509920631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8076.4525   -8076.4525   -8160.3038   -8160.3038    324.51314    324.51314    23433.998    23433.998    613.27981    613.27981 
   16000   -8068.8221   -8068.8221   -8157.7848   -8157.7848    344.29478    344.29478    23452.921    23452.921    228.09686    228.09686 
Loop time of 22.5608 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.830 ns/day, 6.267 hours/ns, 44.325 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    | 22.258     | 22.258     | 22.258     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057009   | 0.057009   | 0.057009   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23168    | 0.23168    | 0.23168    |   0.0 |  1.03
Other   |            | 0.01435    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336014 ave 336014 max 336014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336014
Ave neighs/atom = 168.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.712060167298, Press = -0.0451136926565192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8068.8221   -8068.8221   -8157.7848   -8157.7848    344.29478    344.29478    23452.921    23452.921    228.09686    228.09686 
   17000   -8073.3287   -8073.3287   -8155.4858   -8155.4858    317.95647    317.95647    23486.589    23486.589   -2497.4812   -2497.4812 
Loop time of 22.8771 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.777 ns/day, 6.355 hours/ns, 43.712 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.562     | 22.562     | 22.562     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087366   | 0.087366   | 0.087366   |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21274    | 0.21274    | 0.21274    |   0.0 |  0.93
Other   |            | 0.0149     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336020 ave 336020 max 336020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336020
Ave neighs/atom = 168.01
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 = 333.473934771489, Press = 2.84938784675594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8073.3287   -8073.3287   -8155.4858   -8155.4858    317.95647    317.95647    23486.589    23486.589   -2497.4812   -2497.4812 
   18000   -8070.1945   -8070.1945    -8155.957    -8155.957    331.90964    331.90964    23436.049    23436.049    1073.4884    1073.4884 
Loop time of 20.4891 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.217 ns/day, 5.691 hours/ns, 48.806 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.265     | 20.265     | 20.265     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076746   | 0.076746   | 0.076746   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13314    | 0.13314    | 0.13314    |   0.0 |  0.65
Other   |            | 0.01449    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336014 ave 336014 max 336014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336014
Ave neighs/atom = 168.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.430698795015, Press = 8.29648849340179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8070.1945   -8070.1945    -8155.957    -8155.957    331.90964    331.90964    23436.049    23436.049    1073.4884    1073.4884 
   19000   -8066.6636   -8066.6636   -8153.7193   -8153.7193    336.91436    336.91436     23429.28     23429.28    1854.2984    1854.2984 
Loop time of 19.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.500 ns/day, 5.334 hours/ns, 52.078 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.879     | 18.879     | 18.879     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076401   | 0.076401   | 0.076401   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21199    | 0.21199    | 0.21199    |   0.0 |  1.10
Other   |            | 0.03411    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336024 ave 336024 max 336024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336024
Ave neighs/atom = 168.012
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 = 333.481232057532, Press = -5.2011986929489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8066.6636   -8066.6636   -8153.7193   -8153.7193    336.91436    336.91436     23429.28     23429.28    1854.2984    1854.2984 
   20000   -8071.3021   -8071.3021   -8159.2064   -8159.2064    340.19877    340.19877    23513.455    23513.455   -5066.7662   -5066.7662 
Loop time of 16.7911 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.146 ns/day, 4.664 hours/ns, 59.556 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.581     | 16.581     | 16.581     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06091    | 0.06091    | 0.06091    |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.79
Other   |            | 0.01545    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336022 ave 336022 max 336022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336022
Ave neighs/atom = 168.011
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 = 333.647546217518, Press = 2.58146950978201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8071.3021   -8071.3021   -8159.2064   -8159.2064    340.19877    340.19877    23513.455    23513.455   -5066.7662   -5066.7662 
   21000   -8068.3408   -8068.3408   -8155.1883   -8155.1883    336.10904    336.10904    23434.776    23434.776    1273.4904    1273.4904 
Loop time of 18.5228 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.665 ns/day, 5.145 hours/ns, 53.988 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.26      | 18.26      | 18.26      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071601   | 0.071601   | 0.071601   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17667    | 0.17667    | 0.17667    |   0.0 |  0.95
Other   |            | 0.01469    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336006 ave 336006 max 336006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336006
Ave neighs/atom = 168.003
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 = 333.730540234206, Press = 4.20929662064443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8068.3408   -8068.3408   -8155.1883   -8155.1883    336.10904    336.10904    23434.776    23434.776    1273.4904    1273.4904 
   22000   -8071.5618   -8071.5618   -8156.3514   -8156.3514    328.14439    328.14439     23448.69     23448.69    798.09526    798.09526 
Loop time of 15.6215 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.531 ns/day, 4.339 hours/ns, 64.014 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.458     | 15.458     | 15.458     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036675   | 0.036675   | 0.036675   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.11257    | 0.11257    | 0.11257    |   0.0 |  0.72
Other   |            | 0.01423    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336048 ave 336048 max 336048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336048
Ave neighs/atom = 168.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.700304517262, Press = 0.326238098081123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8071.5618   -8071.5618   -8156.3514   -8156.3514    328.14439    328.14439     23448.69     23448.69    798.09526    798.09526 
   23000   -8069.3726   -8069.3726   -8157.2067   -8157.2067    339.92719    339.92719    23467.912    23467.912   -1562.4116   -1562.4116 
Loop time of 16.6154 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.200 ns/day, 4.615 hours/ns, 60.185 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.389     | 16.389     | 16.389     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07917    | 0.07917    | 0.07917    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13266    | 0.13266    | 0.13266    |   0.0 |  0.80
Other   |            | 0.01443    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336018 ave 336018 max 336018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336018
Ave neighs/atom = 168.009
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 = 333.617112621729, Press = 1.50999317775062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8069.3726   -8069.3726   -8157.2067   -8157.2067    339.92719    339.92719    23467.912    23467.912   -1562.4116   -1562.4116 
   24000   -8073.7448   -8073.7448   -8157.1578   -8157.1578    322.81682    322.81682    23431.429    23431.429    610.95696    610.95696 
Loop time of 17.8925 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.829 ns/day, 4.970 hours/ns, 55.889 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.599     | 17.599     | 17.599     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066975   | 0.066975   | 0.066975   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17235    | 0.17235    | 0.17235    |   0.0 |  0.96
Other   |            | 0.05421    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336012 ave 336012 max 336012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336012
Ave neighs/atom = 168.006
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 = 333.457466903892, Press = 5.96535877192656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8073.7448   -8073.7448   -8157.1578   -8157.1578    322.81682    322.81682    23431.429    23431.429    610.95696    610.95696 
   25000   -8070.0705   -8070.0705   -8156.9675   -8156.9675    336.30075    336.30075    23398.175    23398.175    3263.1503    3263.1503 
Loop time of 21.1399 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.087 ns/day, 5.872 hours/ns, 47.304 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.892     | 20.892     | 20.892     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037562   | 0.037562   | 0.037562   |   0.0 |  0.18
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17564    | 0.17564    | 0.17564    |   0.0 |  0.83
Other   |            | 0.03467    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336030 ave 336030 max 336030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336030
Ave neighs/atom = 168.015
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 = 333.435701984281, Press = -1.64160186670066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8070.0705   -8070.0705   -8156.9675   -8156.9675    336.30075    336.30075    23398.175    23398.175    3263.1503    3263.1503 
   26000   -8067.3541   -8067.3541   -8153.5916   -8153.5916    333.74813    333.74813    23481.876    23481.876   -2028.4873   -2028.4873 
Loop time of 23.6536 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.653 ns/day, 6.570 hours/ns, 42.277 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.284     | 23.284     | 23.284     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14309    | 0.14309    | 0.14309    |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20924    | 0.20924    | 0.20924    |   0.0 |  0.88
Other   |            | 0.0169     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336034 ave 336034 max 336034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336034
Ave neighs/atom = 168.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.447380282314, Press = 1.18655887181964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8067.3541   -8067.3541   -8153.5916   -8153.5916    333.74813    333.74813    23481.876    23481.876   -2028.4873   -2028.4873 
   27000    -8071.213    -8071.213   -8157.8904   -8157.8904     335.4503     335.4503    23443.319    23443.319    76.429161    76.429161 
Loop time of 25.7325 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.358 ns/day, 7.148 hours/ns, 38.861 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.446     | 25.446     | 25.446     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059033   | 0.059033   | 0.059033   |   0.0 |  0.23
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21211    | 0.21211    | 0.21211    |   0.0 |  0.82
Other   |            | 0.01488    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336012 ave 336012 max 336012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336012
Ave neighs/atom = 168.006
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 = 333.593745691503, Press = 3.46366832275854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -8071.213    -8071.213   -8157.8904   -8157.8904     335.4503     335.4503    23443.319    23443.319    76.429161    76.429161 
   28000   -8068.9992   -8068.9992   -8156.2818   -8156.2818    337.79234    337.79234    23425.514    23425.514    1459.9946    1459.9946 
Loop time of 25.3615 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.407 ns/day, 7.045 hours/ns, 39.430 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.899     | 24.899     | 24.899     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14879    | 0.14879    | 0.14879    |   0.0 |  0.59
Output  | 0.00014877 | 0.00014877 | 0.00014877 |   0.0 |  0.00
Modify  | 0.26775    | 0.26775    | 0.26775    |   0.0 |  1.06
Other   |            | 0.04603    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336032 ave 336032 max 336032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336032
Ave neighs/atom = 168.016
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 = 333.650614614118, Press = 1.07221969277524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8068.9992   -8068.9992   -8156.2818   -8156.2818    337.79234    337.79234    23425.514    23425.514    1459.9946    1459.9946 
   29000   -8072.7414   -8072.7414   -8159.1375   -8159.1375    334.36203    334.36203    23479.119    23479.119   -2600.0899   -2600.0899 
Loop time of 26.0645 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.315 ns/day, 7.240 hours/ns, 38.366 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.742     | 25.742     | 25.742     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1206     | 0.1206     | 0.1206     |   0.0 |  0.46
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.18404    | 0.18404    | 0.18404    |   0.0 |  0.71
Other   |            | 0.01777    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336022 ave 336022 max 336022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336022
Ave neighs/atom = 168.011
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 = 333.666947696311, Press = -0.978909885652829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8072.7414   -8072.7414   -8159.1375   -8159.1375    334.36203    334.36203    23479.119    23479.119   -2600.0899   -2600.0899 
   30000   -8070.2287   -8070.2287   -8156.5983   -8156.5983    334.25929    334.25929    23451.668    23451.668   -406.87676   -406.87676 
Loop time of 25.2289 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.894     | 24.894     | 24.894     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063343   | 0.063343   | 0.063343   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25646    | 0.25646    | 0.25646    |   0.0 |  1.02
Other   |            | 0.0154     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336006 ave 336006 max 336006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336006
Ave neighs/atom = 168.003
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 = 333.619363504933, Press = 3.79636788532953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8070.2287   -8070.2287   -8156.5983   -8156.5983    334.25929    334.25929    23451.668    23451.668   -406.87676   -406.87676 
   31000   -8072.4311   -8072.4311   -8159.0733   -8159.0733    335.31453    335.31453    23431.129    23431.129    622.38325    622.38325 
Loop time of 25.3914 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.403 ns/day, 7.053 hours/ns, 39.383 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.902     | 24.902     | 24.902     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12034    | 0.12034    | 0.12034    |   0.0 |  0.47
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31874    | 0.31874    | 0.31874    |   0.0 |  1.26
Other   |            | 0.05007    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336034 ave 336034 max 336034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336034
Ave neighs/atom = 168.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.472834176098, Press = 0.235440713159341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8072.4311   -8072.4311   -8159.0733   -8159.0733    335.31453    335.31453    23431.129    23431.129    622.38325    622.38325 
   32000   -8069.9715   -8069.9715   -8154.1127   -8154.1127    325.63515    325.63515    23458.049    23458.049    -179.7752    -179.7752 
Loop time of 24.8934 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.471 ns/day, 6.915 hours/ns, 40.171 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.619     | 24.619     | 24.619     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059647   | 0.059647   | 0.059647   |   0.0 |  0.24
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19957    | 0.19957    | 0.19957    |   0.0 |  0.80
Other   |            | 0.01514    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336034 ave 336034 max 336034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336034
Ave neighs/atom = 168.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.465104749398, Press = 0.682665898247658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8069.9715   -8069.9715   -8154.1127   -8154.1127    325.63515    325.63515    23458.049    23458.049    -179.7752    -179.7752 
   33000     -8066.16     -8066.16   -8153.5031   -8153.5031    338.02688    338.02688    23456.175    23456.175   -256.83372   -256.83372 
Loop time of 24.9444 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.464 ns/day, 6.929 hours/ns, 40.089 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.579     | 24.579     | 24.579     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079437   | 0.079437   | 0.079437   |   0.0 |  0.32
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.24992    | 0.24992    | 0.24992    |   0.0 |  1.00
Other   |            | 0.03553    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336046 ave 336046 max 336046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336046
Ave neighs/atom = 168.023
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 = 333.499476567875, Press = 1.23937166630142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000     -8066.16     -8066.16   -8153.5031   -8153.5031    338.02688    338.02688    23456.175    23456.175   -256.83372   -256.83372 
   34000   -8071.3394   -8071.3394   -8157.6178   -8157.6178    333.90646    333.90646    23459.083    23459.083   -613.16822   -613.16822 
Loop time of 25.8162 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.347 ns/day, 7.171 hours/ns, 38.735 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.5       | 25.5       | 25.5       |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10652    | 0.10652    | 0.10652    |   0.0 |  0.41
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.1549     | 0.1549     | 0.1549     |   0.0 |  0.60
Other   |            | 0.05508    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.518979533467, Press = 2.52844816928285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8071.3394   -8071.3394   -8157.6178   -8157.6178    333.90646    333.90646    23459.083    23459.083   -613.16822   -613.16822 
   35000   -8068.2762   -8068.2762   -8156.7967   -8156.7967    342.58352    342.58352    23424.374    23424.374    2023.5068    2023.5068 
Loop time of 24.9364 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.102 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.728     | 24.728     | 24.728     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057584   | 0.057584   | 0.057584   |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1352     | 0.1352     | 0.1352     |   0.0 |  0.54
Other   |            | 0.01544    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336012 ave 336012 max 336012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336012
Ave neighs/atom = 168.006
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 = 333.442883477034, Press = 1.5771859110644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8068.2762   -8068.2762   -8156.7967   -8156.7967    342.58352    342.58352    23424.374    23424.374    2023.5068    2023.5068 
   36000   -8068.3397   -8068.3397   -8156.9745   -8156.9745    343.02599    343.02599    23476.494    23476.494   -1439.9875   -1439.9875 
Loop time of 24.7459 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.491 ns/day, 6.874 hours/ns, 40.411 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.503     | 24.503     | 24.503     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038525   | 0.038525   | 0.038525   |   0.0 |  0.16
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18846    | 0.18846    | 0.18846    |   0.0 |  0.76
Other   |            | 0.01637    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336036 ave 336036 max 336036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336036
Ave neighs/atom = 168.018
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 = 333.352996139847, Press = -0.569868343167659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8068.3397   -8068.3397   -8156.9745   -8156.9745    343.02599    343.02599    23476.494    23476.494   -1439.9875   -1439.9875 
   37000   -8068.2703   -8068.2703   -8155.4031   -8155.4031    337.21304    337.21304     23467.07     23467.07   -1151.3875   -1151.3875 
Loop time of 24.5891 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.514 ns/day, 6.830 hours/ns, 40.668 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.29      | 24.29      | 24.29      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088354   | 0.088354   | 0.088354   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19539    | 0.19539    | 0.19539    |   0.0 |  0.79
Other   |            | 0.01507    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336020 ave 336020 max 336020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336020
Ave neighs/atom = 168.01
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 = 333.325562815368, Press = 3.39613263533351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8068.2703   -8068.2703   -8155.4031   -8155.4031    337.21304    337.21304     23467.07     23467.07   -1151.3875   -1151.3875 
   38000   -8070.1814   -8070.1814   -8159.0242   -8159.0242    343.83092    343.83092    23401.573    23401.573     3562.349     3562.349 
Loop time of 23.5867 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.663 ns/day, 6.552 hours/ns, 42.397 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.283     | 23.283     | 23.283     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039096   | 0.039096   | 0.039096   |   0.0 |  0.17
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.22922    | 0.22922    | 0.22922    |   0.0 |  0.97
Other   |            | 0.03504    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336006 ave 336006 max 336006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336006
Ave neighs/atom = 168.003
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
23449.5267408597

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0