# 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 3.640646010637284*${_u_distance}
variable latticeconst_converted equal 3.640646010637284*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.64064601063728
Lattice spacing in x,y,z = 3.64065 3.64065 3.64065
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.4065 36.4065 36.4065)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0136561 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Mendelev_2019_CuZr__MO_945018740343_000
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146)
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48254.2267051295    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48254.2267051295/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48254.2267051295/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48254.2267051295/(1*1*${_u_distance})
variable      V0_metal equal 48254.2267051295/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48254.2267051295*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48254.2267051295 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12954.176   -12954.176   -13105.708   -13105.708       293.15       293.15    48254.227    48254.227    3353.1545    3353.1545 
    1000   -12791.667   -12791.667   -12946.356   -12946.356    299.25557    299.25557    48764.143    48764.143   -952.55068   -952.55068 
Loop time of 80.6796 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.411 hours/ns, 12.395 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.41      | 80.41      | 80.41      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076377   | 0.076377   | 0.076377   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.17382    | 0.17382    | 0.17382    |   0.0 |  0.22
Other   |            | 0.01973    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12791.667   -12791.667   -12946.356   -12946.356    299.25557    299.25557    48764.143    48764.143   -952.55068   -952.55068 
    2000   -12803.877   -12803.877   -12948.175   -12948.175    279.15268    279.15268    48691.687    48691.687    612.91567    612.91567 
Loop time of 80.6121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.072 ns/day, 22.392 hours/ns, 12.405 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.367     | 80.367     | 80.367     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066919   | 0.066919   | 0.066919   |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14605    | 0.14605    | 0.14605    |   0.0 |  0.18
Other   |            | 0.03219    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2783e+06 ave 1.2783e+06 max 1.2783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278298
Ave neighs/atom = 319.575
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12803.877   -12803.877   -12948.175   -12948.175    279.15268    279.15268    48691.687    48691.687    612.91567    612.91567 
    3000   -12797.254   -12797.254   -12947.621   -12947.621    290.89569    290.89569    48672.499    48672.499    1215.1491    1215.1491 
Loop time of 78.3155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.754 hours/ns, 12.769 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.073     | 78.073     | 78.073     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075739   | 0.075739   | 0.075739   |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.1473     | 0.1473     | 0.1473     |   0.0 |  0.19
Other   |            | 0.01928    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27862e+06 ave 1.27862e+06 max 1.27862e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278618
Ave neighs/atom = 319.654
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12797.254   -12797.254   -12947.621   -12947.621    290.89569    290.89569    48672.499    48672.499    1215.1491    1215.1491 
    4000   -12800.791   -12800.791   -12954.054   -12954.054    296.49701    296.49701    48742.967    48742.967   -1165.2646   -1165.2646 
Loop time of 80.8853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.468 hours/ns, 12.363 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.61      | 80.61      | 80.61      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077475   | 0.077475   | 0.077475   |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.1654     | 0.1654     | 0.1654     |   0.0 |  0.20
Other   |            | 0.03227    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27854e+06 ave 1.27854e+06 max 1.27854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278542
Ave neighs/atom = 319.635
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12800.791   -12800.791   -12954.054   -12954.054    296.49701    296.49701    48742.967    48742.967   -1165.2646   -1165.2646 
    5000    -12801.28    -12801.28   -12953.698   -12953.698    294.86273    294.86273        48712        48712    39.657663    39.657663 
Loop time of 73.3884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.177 ns/day, 20.386 hours/ns, 13.626 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.126     | 73.126     | 73.126     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083564   | 0.083564   | 0.083564   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1593     | 0.1593     | 0.1593     |   0.0 |  0.22
Other   |            | 0.01936    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278814
Ave neighs/atom = 319.704
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 = 290.726431439222, Press = 538.639163917873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -12801.28    -12801.28   -12953.698   -12953.698    294.86273    294.86273        48712        48712    39.657663    39.657663 
    6000   -12797.434   -12797.434   -12951.227   -12951.227    297.52322    297.52322     48755.65     48755.65   -1316.8458   -1316.8458 
Loop time of 80.4752 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.074 ns/day, 22.354 hours/ns, 12.426 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.156     | 80.156     | 80.156     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074117   | 0.074117   | 0.074117   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21334    | 0.21334    | 0.21334    |   0.0 |  0.27
Other   |            | 0.03211    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27856e+06 ave 1.27856e+06 max 1.27856e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278556
Ave neighs/atom = 319.639
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 = 292.654200818104, Press = 7.78140357398827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12797.434   -12797.434   -12951.227   -12951.227    297.52322    297.52322     48755.65     48755.65   -1316.8458   -1316.8458 
    7000   -12801.721   -12801.721   -12952.457   -12952.457     291.6088     291.6088    48657.895    48657.895    1194.1805    1194.1805 
Loop time of 81.1524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.065 ns/day, 22.542 hours/ns, 12.322 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.809     | 80.809     | 80.809     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14629    | 0.14629    | 0.14629    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17758    | 0.17758    | 0.17758    |   0.0 |  0.22
Other   |            | 0.01927    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278332
Ave neighs/atom = 319.583
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 = 293.026063030038, Press = 6.18815364884242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12801.721   -12801.721   -12952.457   -12952.457     291.6088     291.6088    48657.895    48657.895    1194.1805    1194.1805 
    8000   -12798.695   -12798.695   -12950.432   -12950.432    293.54648    293.54648    48768.396    48768.396   -1723.7588   -1723.7588 
Loop time of 88.2021 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.501 hours/ns, 11.338 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.875     | 87.875     | 87.875     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083072   | 0.083072   | 0.083072   |   0.0 |  0.09
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21172    | 0.21172    | 0.21172    |   0.0 |  0.24
Other   |            | 0.03214    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27894e+06 ave 1.27894e+06 max 1.27894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278942
Ave neighs/atom = 319.736
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 = 292.80414538595, Press = -8.42004135096991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12798.695   -12798.695   -12950.432   -12950.432    293.54648    293.54648    48768.396    48768.396   -1723.7588   -1723.7588 
    9000   -12799.222   -12799.222    -12952.12    -12952.12    295.79181    295.79181    48729.396    48729.396   -673.87439   -673.87439 
Loop time of 78.3396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.761 hours/ns, 12.765 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.016     | 78.016     | 78.016     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075625   | 0.075625   | 0.075625   |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22113    | 0.22113    | 0.22113    |   0.0 |  0.28
Other   |            | 0.02641    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278482
Ave neighs/atom = 319.62
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 = 292.698072059361, Press = 11.9781276735452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12799.222   -12799.222    -12952.12    -12952.12    295.79181    295.79181    48729.396    48729.396   -673.87439   -673.87439 
   10000   -12805.564   -12805.564   -12955.476   -12955.476    290.01544    290.01544    48678.652    48678.652    552.89027    552.89027 
Loop time of 76.7314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.126 ns/day, 21.314 hours/ns, 13.032 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.465     | 76.465     | 76.465     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089039   | 0.089039   | 0.089039   |   0.0 |  0.12
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.15575    | 0.15575    | 0.15575    |   0.0 |  0.20
Other   |            | 0.02168    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278852
Ave neighs/atom = 319.713
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 = 292.553983538993, Press = 7.14403836988853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12805.564   -12805.564   -12955.476   -12955.476    290.01544    290.01544    48678.652    48678.652    552.89027    552.89027 
   11000   -12799.071   -12799.071   -12950.831   -12950.831    293.59052    293.59052    48703.876    48703.876    174.99709    174.99709 
Loop time of 77.2784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.466 hours/ns, 12.940 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.002     | 77.002     | 77.002     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077278   | 0.077278   | 0.077278   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17975    | 0.17975    | 0.17975    |   0.0 |  0.23
Other   |            | 0.01962    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278654
Ave neighs/atom = 319.663
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 = 292.393562302704, Press = -3.41187848609576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12799.071   -12799.071   -12950.831   -12950.831    293.59052    293.59052    48703.876    48703.876    174.99709    174.99709 
   12000   -12800.745   -12800.745   -12951.321   -12951.321    291.29911    291.29911    48755.211    48755.211   -1457.8869   -1457.8869 
Loop time of 73.0638 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.296 hours/ns, 13.687 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.721     | 72.721     | 72.721     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080261   | 0.080261   | 0.080261   |   0.0 |  0.11
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.24337    | 0.24337    | 0.24337    |   0.0 |  0.33
Other   |            | 0.01926    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27867e+06 ave 1.27867e+06 max 1.27867e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278674
Ave neighs/atom = 319.668
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 = 292.426683498862, Press = 4.56237884062796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12800.745   -12800.745   -12951.321   -12951.321    291.29911    291.29911    48755.211    48755.211   -1457.8869   -1457.8869 
   13000   -12800.415   -12800.415   -12954.792   -12954.792    298.65164    298.65164    48703.849    48703.849    29.233538    29.233538 
Loop time of 73.6615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.462 hours/ns, 13.576 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.391     | 73.391     | 73.391     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088125   | 0.088125   | 0.088125   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.20
Other   |            | 0.03221    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278568
Ave neighs/atom = 319.642
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 = 292.430532279481, Press = 4.1402569101743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12800.415   -12800.415   -12954.792   -12954.792    298.65164    298.65164    48703.849    48703.849    29.233538    29.233538 
   14000   -12802.795   -12802.795   -12949.704   -12949.704    284.20512    284.20512    48712.771    48712.771    -15.88975    -15.88975 
Loop time of 79.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.131     | 79.131     | 79.131     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06245    | 0.06245    | 0.06245    |   0.0 |  0.08
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.19095    | 0.19095    | 0.19095    |   0.0 |  0.24
Other   |            | 0.01933    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27877e+06 ave 1.27877e+06 max 1.27877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278770
Ave neighs/atom = 319.692
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 = 292.315440405332, Press = -3.46092991729596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12802.795   -12802.795   -12949.704   -12949.704    284.20512    284.20512    48712.771    48712.771    -15.88975    -15.88975 
   15000   -12800.831   -12800.831   -12952.567   -12952.567    293.54245    293.54245    48777.881    48777.881   -2177.2864   -2177.2864 
Loop time of 74.4929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.229     | 74.229     | 74.229     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062488   | 0.062488   | 0.062488   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1826     | 0.1826     | 0.1826     |   0.0 |  0.25
Other   |            | 0.01926    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278426
Ave neighs/atom = 319.606
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 = 292.512134420846, Press = 4.90806109048622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12800.831   -12800.831   -12952.567   -12952.567    293.54245    293.54245    48777.881    48777.881   -2177.2864   -2177.2864 
   16000   -12801.743   -12801.743   -12949.085   -12949.085    285.04333    285.04333    48676.226    48676.226     1044.793     1044.793 
Loop time of 76.4115 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.225 hours/ns, 13.087 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.126     | 76.126     | 76.126     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062218   | 0.062218   | 0.062218   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20213    | 0.20213    | 0.20213    |   0.0 |  0.26
Other   |            | 0.02134    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27859e+06 ave 1.27859e+06 max 1.27859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278588
Ave neighs/atom = 319.647
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 = 292.493679285293, Press = 3.39333310058217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12801.743   -12801.743   -12949.085   -12949.085    285.04333    285.04333    48676.226    48676.226     1044.793     1044.793 
   17000    -12802.44    -12802.44   -12953.623   -12953.623    292.47287    292.47287    48669.163    48669.163    929.45695    929.45695 
Loop time of 77.7812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.111 ns/day, 21.606 hours/ns, 12.857 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.465     | 77.465     | 77.465     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077868   | 0.077868   | 0.077868   |   0.0 |  0.10
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.19947    | 0.19947    | 0.19947    |   0.0 |  0.26
Other   |            | 0.03919    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27864e+06 ave 1.27864e+06 max 1.27864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278644
Ave neighs/atom = 319.661
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 = 292.537091620093, Press = -0.598902294221649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -12802.44    -12802.44   -12953.623   -12953.623    292.47287    292.47287    48669.163    48669.163    929.45695    929.45695 
   18000   -12799.299   -12799.299   -12951.403   -12951.403    294.25513    294.25513    48747.481    48747.481    -1091.218    -1091.218 
Loop time of 76.8789 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.355 hours/ns, 13.007 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.611     | 76.611     | 76.611     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065653   | 0.065653   | 0.065653   |   0.0 |  0.09
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.24
Other   |            | 0.01919    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2788e+06 ave 1.2788e+06 max 1.2788e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278804
Ave neighs/atom = 319.701
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 = 292.572302455415, Press = -0.805966000393297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12799.299   -12799.299   -12951.403   -12951.403    294.25513    294.25513    48747.481    48747.481    -1091.218    -1091.218 
   19000   -12800.253   -12800.253   -12952.605   -12952.605    294.73483    294.73483    48709.746    48709.746   -301.37923   -301.37923 
Loop time of 78.9074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.919 hours/ns, 12.673 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.57      | 78.57      | 78.57      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0695     | 0.0695     | 0.0695     |   0.0 |  0.09
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.24933    | 0.24933    | 0.24933    |   0.0 |  0.32
Other   |            | 0.01896    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278472
Ave neighs/atom = 319.618
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 = 292.600216199831, Press = 2.03903754509004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12800.253   -12800.253   -12952.605   -12952.605    294.73483    294.73483    48709.746    48709.746   -301.37923   -301.37923 
   20000   -12794.483   -12794.483   -12949.295   -12949.295    299.49488    299.49488    48706.408    48706.408    108.78588    108.78588 
Loop time of 73.0788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.300 hours/ns, 13.684 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.779     | 72.779     | 72.779     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089128   | 0.089128   | 0.089128   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19158    | 0.19158    | 0.19158    |   0.0 |  0.26
Other   |            | 0.0194     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27868e+06 ave 1.27868e+06 max 1.27868e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278680
Ave neighs/atom = 319.67
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 = 292.699568160079, Press = 2.00769530996044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12794.483   -12794.483   -12949.295   -12949.295    299.49488    299.49488    48706.408    48706.408    108.78588    108.78588 
   21000   -12802.418   -12802.418   -12953.159   -12953.159    291.61777    291.61777    48698.369    48698.369    130.39488    130.39488 
Loop time of 75.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.066 hours/ns, 13.186 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.535     | 75.535     | 75.535     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077942   | 0.077942   | 0.077942   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20459    | 0.20459    | 0.20459    |   0.0 |  0.27
Other   |            | 0.01926    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278742
Ave neighs/atom = 319.685
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 = 292.743300194941, Press = -0.362146966801314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12802.418   -12802.418   -12953.159   -12953.159    291.61777    291.61777    48698.369    48698.369    130.39488    130.39488 
   22000   -12798.606   -12798.606   -12950.997   -12950.997    294.81156    294.81156    48727.235    48727.235    -496.0401    -496.0401 
Loop time of 76.2057 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.168 hours/ns, 13.122 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.958     | 75.958     | 75.958     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062901   | 0.062901   | 0.062901   |   0.0 |  0.08
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.1653     | 0.1653     | 0.1653     |   0.0 |  0.22
Other   |            | 0.0195     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27871e+06 ave 1.27871e+06 max 1.27871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278706
Ave neighs/atom = 319.676
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 = 292.764134602783, Press = 0.886633183283905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12798.606   -12798.606   -12950.997   -12950.997    294.81156    294.81156    48727.235    48727.235    -496.0401    -496.0401 
   23000   -12800.784   -12800.784   -12952.798   -12952.798    294.08006    294.08006    48695.817    48695.817    307.72279    307.72279 
Loop time of 79.5206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.089 hours/ns, 12.575 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.203     | 79.203     | 79.203     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088248   | 0.088248   | 0.088248   |   0.0 |  0.11
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.2104     | 0.2104     | 0.2104     |   0.0 |  0.26
Other   |            | 0.01927    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27856e+06 ave 1.27856e+06 max 1.27856e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278560
Ave neighs/atom = 319.64
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 = 292.79582649949, Press = 1.63423032484708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12800.784   -12800.784   -12952.798   -12952.798    294.08006    294.08006    48695.817    48695.817    307.72279    307.72279 
   24000   -12793.936   -12793.936   -12949.518   -12949.518    300.98403    300.98403    48684.932    48684.932    821.38015    821.38015 
Loop time of 74.6382 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.733 hours/ns, 13.398 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.377     | 74.377     | 74.377     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073611   | 0.073611   | 0.073611   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16763    | 0.16763    | 0.16763    |   0.0 |  0.22
Other   |            | 0.01939    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278808
Ave neighs/atom = 319.702
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 = 292.796580894746, Press = 0.352586949003745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12793.936   -12793.936   -12949.518   -12949.518    300.98403    300.98403    48684.932    48684.932    821.38015    821.38015 
   25000   -12801.527   -12801.527   -12953.412   -12953.412     293.8333     293.8333    48721.424    48721.424   -574.27491   -574.27491 
Loop time of 70.8153 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.671 hours/ns, 14.121 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.55      | 70.55      | 70.55      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062217   | 0.062217   | 0.062217   |   0.0 |  0.09
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.1749     | 0.1749     | 0.1749     |   0.0 |  0.25
Other   |            | 0.02814    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2787e+06 ave 1.2787e+06 max 1.2787e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278702
Ave neighs/atom = 319.675
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 = 292.876995536319, Press = -0.438251349576289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12801.527   -12801.527   -12953.412   -12953.412     293.8333     293.8333    48721.424    48721.424   -574.27491   -574.27491 
   26000   -12799.011   -12799.011   -12951.426   -12951.426    294.85709    294.85709      48739.7      48739.7    -1044.962    -1044.962 
Loop time of 74.1127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.166 ns/day, 20.587 hours/ns, 13.493 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.826     | 73.826     | 73.826     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074564   | 0.074564   | 0.074564   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18489    | 0.18489    | 0.18489    |   0.0 |  0.25
Other   |            | 0.02668    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278848
Ave neighs/atom = 319.712
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 = 292.869486081727, Press = 2.48705329817888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12799.011   -12799.011   -12951.426   -12951.426    294.85709    294.85709      48739.7      48739.7    -1044.962    -1044.962 
   27000   -12801.648   -12801.648   -12954.968   -12954.968    296.60809    296.60809    48658.122    48658.122    1242.5253    1242.5253 
Loop time of 74.1248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.166 ns/day, 20.590 hours/ns, 13.491 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.826     | 73.826     | 73.826     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061488   | 0.061488   | 0.061488   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2183     | 0.2183     | 0.2183     |   0.0 |  0.29
Other   |            | 0.0189     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27869e+06 ave 1.27869e+06 max 1.27869e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278694
Ave neighs/atom = 319.673
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 = 292.938261153328, Press = 2.74579007456171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12801.648   -12801.648   -12954.968   -12954.968    296.60809    296.60809    48658.122    48658.122    1242.5253    1242.5253 
   28000   -12798.102   -12798.102   -12950.462   -12950.462     294.7508     294.7508    48694.453    48694.453    480.09474    480.09474 
Loop time of 77.7204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.589 hours/ns, 12.867 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.369     | 77.369     | 77.369     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088463   | 0.088463   | 0.088463   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2254     | 0.2254     | 0.2254     |   0.0 |  0.29
Other   |            | 0.03761    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278946
Ave neighs/atom = 319.736
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 = 292.944242977028, Press = -0.982964623728292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12798.102   -12798.102   -12950.462   -12950.462     294.7508     294.7508    48694.453    48694.453    480.09474    480.09474 
   29000   -12799.278   -12799.278   -12952.503   -12952.503    296.42574    296.42574    48746.894    48746.894   -1232.8048   -1232.8048 
Loop time of 71.8851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.968 hours/ns, 13.911 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.529     | 71.529     | 71.529     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095333   | 0.095333   | 0.095333   |   0.0 |  0.13
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.2411     | 0.2411     | 0.2411     |   0.0 |  0.34
Other   |            | 0.01954    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27883e+06 ave 1.27883e+06 max 1.27883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278826
Ave neighs/atom = 319.707
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 = 292.927962688123, Press = 0.192540925965648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12799.278   -12799.278   -12952.503   -12952.503    296.42574    296.42574    48746.894    48746.894   -1232.8048   -1232.8048 
   30000   -12803.248   -12803.248   -12954.994   -12954.994    293.56217    293.56217    48719.627    48719.627    -495.3996    -495.3996 
Loop time of 76.9293 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.123 ns/day, 21.369 hours/ns, 12.999 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.66      | 76.66      | 76.66      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095942   | 0.095942   | 0.095942   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15364    | 0.15364    | 0.15364    |   0.0 |  0.20
Other   |            | 0.01935    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27867e+06 ave 1.27867e+06 max 1.27867e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278666
Ave neighs/atom = 319.666
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 = 292.957534131117, Press = 1.57873683258502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12803.248   -12803.248   -12954.994   -12954.994    293.56217    293.56217    48719.627    48719.627    -495.3996    -495.3996 
   31000   -12798.255   -12798.255   -12953.128   -12953.128    299.61216    299.61216    48694.218    48694.218    355.45281    355.45281 
Loop time of 80.2275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.077 ns/day, 22.285 hours/ns, 12.465 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.981     | 79.981     | 79.981     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074879   | 0.074879   | 0.074879   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15231    | 0.15231    | 0.15231    |   0.0 |  0.19
Other   |            | 0.01907    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27875e+06 ave 1.27875e+06 max 1.27875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278748
Ave neighs/atom = 319.687
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 = 292.973389936715, Press = 0.447354488424137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12798.255   -12798.255   -12953.128   -12953.128    299.61216    299.61216    48694.218    48694.218    355.45281    355.45281 
   32000   -12801.612   -12801.612   -12953.223   -12953.223    293.30163    293.30163    48789.713    48789.713   -2404.9359   -2404.9359 
Loop time of 72.1973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.055 hours/ns, 13.851 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.872     | 71.872     | 71.872     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087849   | 0.087849   | 0.087849   |   0.0 |  0.12
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.21769    | 0.21769    | 0.21769    |   0.0 |  0.30
Other   |            | 0.0192     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2786e+06 ave 1.2786e+06 max 1.2786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278604
Ave neighs/atom = 319.651
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48708.4454794442

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0