# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.961    43665.961    3959.5797    3959.5797 
    1000    -17465.43    -17465.43   -17636.025   -17636.025    330.02728    330.02728    44129.051    44129.051    1692.4912    1692.4912 
Loop time of 111.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.844 hours/ns, 9.006 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    | 110.79     | 110.79     | 110.79     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067844   | 0.067844   | 0.067844   |   0.0 |  0.06
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.15943    | 0.15943    | 0.15943    |   0.0 |  0.14
Other   |            | 0.01866    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17465.43    -17465.43   -17636.025   -17636.025    330.02728    330.02728    44129.051    44129.051    1692.4912    1692.4912 
    2000   -17475.395   -17475.395   -17634.356   -17634.356    307.51998    307.51998    44152.457    44152.457    686.24251    686.24251 
Loop time of 111.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.007 hours/ns, 8.958 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.32     | 111.32     | 111.32     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089064   | 0.089064   | 0.089064   |   0.0 |  0.08
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.20219    | 0.20219    | 0.20219    |   0.0 |  0.18
Other   |            | 0.01856    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360254.0 ave      360254 max      360254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360254
Ave neighs/atom = 90.063500
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.395   -17475.395   -17634.356   -17634.356    307.51998    307.51998    44152.457    44152.457    686.24251    686.24251 
    3000   -17474.878   -17474.878   -17633.746   -17633.746    307.34121    307.34121    44163.112    44163.112    244.46322    244.46322 
Loop time of 112.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.369 hours/ns, 8.855 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.64     | 112.64     | 112.64     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078674   | 0.078674   | 0.078674   |   0.0 |  0.07
Output  | 4.08e-05   | 4.08e-05   | 4.08e-05   |   0.0 |  0.00
Modify  | 0.16721    | 0.16721    | 0.16721    |   0.0 |  0.15
Other   |            | 0.03868    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360768.0 ave      360768 max      360768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360768
Ave neighs/atom = 90.192000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17474.878   -17474.878   -17633.746   -17633.746    307.34121    307.34121    44163.112    44163.112    244.46322    244.46322 
    4000   -17471.766   -17471.766   -17634.986   -17634.986    315.76117    315.76117    44171.489    44171.489   -64.327988   -64.327988 
Loop time of 111.245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.901 hours/ns, 8.989 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.03     | 111.03     | 111.03     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03913    | 0.03913    | 0.03913    |   0.0 |  0.04
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.16098    | 0.16098    | 0.16098    |   0.0 |  0.14
Other   |            | 0.01887    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360492.0 ave      360492 max      360492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360492
Ave neighs/atom = 90.123000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17471.766   -17471.766   -17634.986   -17634.986    315.76117    315.76117    44171.489    44171.489   -64.327988   -64.327988 
    5000   -17476.646   -17476.646   -17635.938   -17635.938    308.16058    308.16058    44171.708    44171.708   -252.92565   -252.92565 
Loop time of 115.869 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.186 hours/ns, 8.630 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.61     | 115.61     | 115.61     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038939   | 0.038939   | 0.038939   |   0.0 |  0.03
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.19915    | 0.19915    | 0.19915    |   0.0 |  0.17
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360106.0 ave      360106 max      360106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360106
Ave neighs/atom = 90.026500
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 = 310.237776035861, Press = -329.083728411314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17476.646   -17476.646   -17635.938   -17635.938    308.16058    308.16058    44171.708    44171.708   -252.92565   -252.92565 
    6000   -17470.732   -17470.732   -17633.121   -17633.121    314.15273    314.15273    44206.033    44206.033   -1336.9601   -1336.9601 
Loop time of 118.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.822 hours/ns, 8.463 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.86     | 117.86     | 117.86     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059177   | 0.059177   | 0.059177   |   0.0 |  0.05
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.22398    | 0.22398    | 0.22398    |   0.0 |  0.19
Other   |            | 0.01867    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359844.0 ave      359844 max      359844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359844
Ave neighs/atom = 89.961000
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 = 312.719651741049, Press = -43.7269614733047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.732   -17470.732   -17633.121   -17633.121    314.15273    314.15273    44206.033    44206.033   -1336.9601   -1336.9601 
    7000    -17476.47    -17476.47   -17637.072   -17637.072    310.69572    310.69572    44235.966    44235.966   -3006.0909   -3006.0909 
Loop time of 114.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.925 hours/ns, 8.701 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.63     | 114.63     | 114.63     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058706   | 0.058706   | 0.058706   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.22299    | 0.22299    | 0.22299    |   0.0 |  0.19
Other   |            | 0.01861    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359928.0 ave      359928 max      359928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359928
Ave neighs/atom = 89.982000
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 = 312.980621399248, Press = -16.9947141691942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17476.47    -17476.47   -17637.072   -17637.072    310.69572    310.69572    44235.966    44235.966   -3006.0909   -3006.0909 
    8000   -17473.415   -17473.415   -17636.107   -17636.107     314.7378     314.7378    44222.673    44222.673   -2310.4739   -2310.4739 
Loop time of 115.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.171 hours/ns, 8.634 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.55     | 115.55     | 115.55     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081339   | 0.081339   | 0.081339   |   0.0 |  0.07
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16473    | 0.16473    | 0.16473    |   0.0 |  0.14
Other   |            | 0.01863    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358346.0 ave      358346 max      358346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358346
Ave neighs/atom = 89.586500
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 = 312.90971763935, Press = 1.77648385872399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17473.415   -17473.415   -17636.107   -17636.107     314.7378     314.7378    44222.673    44222.673   -2310.4739   -2310.4739 
    9000   -17477.288   -17477.288   -17638.439   -17638.439    311.75657    311.75657     44179.74     44179.74   -813.34494   -813.34494 
Loop time of 117.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.736 ns/day, 32.620 hours/ns, 8.516 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.14     | 117.14     | 117.14     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058727   | 0.058727   | 0.058727   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.21264    | 0.21264    | 0.21264    |   0.0 |  0.18
Other   |            | 0.01942    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358868.0 ave      358868 max      358868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358868
Ave neighs/atom = 89.717000
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 = 312.666835997219, Press = 3.30889863460729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17477.288   -17477.288   -17638.439   -17638.439    311.75657    311.75657     44179.74     44179.74   -813.34494   -813.34494 
   10000   -17472.137   -17472.137   -17634.699   -17634.699    314.48757    314.48757    44169.605    44169.605   -38.369968   -38.369968 
Loop time of 114.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.749 hours/ns, 8.749 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.08     | 114.08     | 114.08     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038789   | 0.038789   | 0.038789   |   0.0 |  0.03
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.16289    | 0.16289    | 0.16289    |   0.0 |  0.14
Other   |            | 0.01861    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359306.0 ave      359306 max      359306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359306
Ave neighs/atom = 89.826500
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 = 312.731129886267, Press = 4.51305628343629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17472.137   -17472.137   -17634.699   -17634.699    314.48757    314.48757    44169.605    44169.605   -38.369968   -38.369968 
   11000   -17474.546   -17474.546   -17634.707   -17634.707    309.84108    309.84108    44142.977    44142.977    977.00701    977.00701 
Loop time of 111.772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.048 hours/ns, 8.947 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.53     | 111.53     | 111.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038699   | 0.038699   | 0.038699   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.188      | 0.188      | 0.188      |   0.0 |  0.17
Other   |            | 0.01858    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360250.0 ave      360250 max      360250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360250
Ave neighs/atom = 90.062500
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 = 312.939600169215, Press = 3.02367564583034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17474.546   -17474.546   -17634.707   -17634.707    309.84108    309.84108    44142.977    44142.977    977.00701    977.00701 
   12000   -17468.022   -17468.022   -17636.678   -17636.678    326.27613    326.27613    44119.592    44119.592    2036.5586    2036.5586 
Loop time of 114.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.769 hours/ns, 8.744 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.13     | 114.13     | 114.13     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038569   | 0.038569   | 0.038569   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.16
Other   |            | 0.0189     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360894.0 ave      360894 max      360894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360894
Ave neighs/atom = 90.223500
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 = 313.088055795, Press = 5.44446800158946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17468.022   -17468.022   -17636.678   -17636.678    326.27613    326.27613    44119.592    44119.592    2036.5586    2036.5586 
   13000   -17476.449   -17476.449   -17636.809   -17636.809    310.22615    310.22615    44066.125    44066.125    4054.0068    4054.0068 
Loop time of 116.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.230 hours/ns, 8.619 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.81     | 115.81     | 115.81     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038376   | 0.038376   | 0.038376   |   0.0 |  0.03
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.16378    | 0.16378    | 0.16378    |   0.0 |  0.14
Other   |            | 0.01858    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360854.0 ave      360854 max      360854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360854
Ave neighs/atom = 90.213500
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 = 313.171705058357, Press = 0.937882286608077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17476.449   -17476.449   -17636.809   -17636.809    310.22615    310.22615    44066.125    44066.125    4054.0068    4054.0068 
   14000   -17471.243   -17471.243    -17633.47    -17633.47    313.83929    313.83929    44135.188    44135.188    1633.1328    1633.1328 
Loop time of 119.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.148 hours/ns, 8.380 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    | 119.01     | 119.01     | 119.01     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059118   | 0.059118   | 0.059118   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.24393    | 0.24393    | 0.24393    |   0.0 |  0.20
Other   |            | 0.01864    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      361792.0 ave      361792 max      361792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361792
Ave neighs/atom = 90.448000
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 = 313.304826686236, Press = -1.91024596309485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17471.243   -17471.243    -17633.47    -17633.47    313.83929    313.83929    44135.188    44135.188    1633.1328    1633.1328 
   15000   -17476.904   -17476.904   -17636.926   -17636.926    309.57224    309.57224    44138.264    44138.264    1036.9879    1036.9879 
Loop time of 118.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.842 hours/ns, 8.458 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.96     | 117.96     | 117.96     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0591     | 0.0591     | 0.0591     |   0.0 |  0.05
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.19575    | 0.19575    | 0.19575    |   0.0 |  0.17
Other   |            | 0.01889    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360770.0 ave      360770 max      360770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360770
Ave neighs/atom = 90.192500
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 = 313.406578974873, Press = -1.89579443707824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17476.904   -17476.904   -17636.926   -17636.926    309.57224    309.57224    44138.264    44138.264    1036.9879    1036.9879 
   16000   -17472.091   -17472.091   -17636.036   -17636.036     317.1631     317.1631    44157.106    44157.106    501.70128    501.70128 
Loop time of 112.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.152 hours/ns, 8.917 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.8      | 111.8      | 111.8      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038659   | 0.038659   | 0.038659   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.28405    | 0.28405    | 0.28405    |   0.0 |  0.25
Other   |            | 0.0187     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360468.0 ave      360468 max      360468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360468
Ave neighs/atom = 90.117000
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 = 313.351090293629, Press = -3.54375194884548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17472.091   -17472.091   -17636.036   -17636.036     317.1631     317.1631    44157.106    44157.106    501.70128    501.70128 
   17000   -17476.122   -17476.122   -17635.549   -17635.549    308.42205    308.42205     44182.35     44182.35   -709.95142   -709.95142 
Loop time of 119.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.231 hours/ns, 8.359 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.35     | 119.35     | 119.35     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038739   | 0.038739   | 0.038739   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20436    | 0.20436    | 0.20436    |   0.0 |  0.17
Other   |            | 0.03864    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359884.0 ave      359884 max      359884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359884
Ave neighs/atom = 89.971000
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 = 313.37154043303, Press = -6.3292729649535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17476.122   -17476.122   -17635.549   -17635.549    308.42205    308.42205     44182.35     44182.35   -709.95142   -709.95142 
   18000   -17473.307   -17473.307    -17634.83    -17634.83    312.47639    312.47639    44237.329    44237.329    -2810.049    -2810.049 
Loop time of 114.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.870 hours/ns, 8.716 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.43     | 114.43     | 114.43     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038477   | 0.038477   | 0.038477   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24269    | 0.24269    | 0.24269    |   0.0 |  0.21
Other   |            | 0.01865    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359712.0 ave      359712 max      359712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359712
Ave neighs/atom = 89.928000
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 = 313.348333116017, Press = -5.91507204712071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17473.307   -17473.307    -17634.83    -17634.83    312.47639    312.47639    44237.329    44237.329    -2810.049    -2810.049 
   19000   -17473.657   -17473.657    -17633.41    -17633.41    309.05397    309.05397    44221.306    44221.306   -2117.4018   -2117.4018 
Loop time of 113.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.535 hours/ns, 8.809 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.25     | 113.25     | 113.25     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070645   | 0.070645   | 0.070645   |   0.0 |  0.06
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.18362    | 0.18362    | 0.18362    |   0.0 |  0.16
Other   |            | 0.01871    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358850.0 ave      358850 max      358850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358850
Ave neighs/atom = 89.712500
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 = 313.267497206638, Press = -1.10258373437974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17473.657   -17473.657    -17633.41    -17633.41    309.05397    309.05397    44221.306    44221.306   -2117.4018   -2117.4018 
   20000   -17471.992   -17471.992   -17634.097   -17634.097    313.60132    313.60132     44209.18     44209.18   -1596.9355   -1596.9355 
Loop time of 115.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.995 hours/ns, 8.682 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    | 114.88     | 114.88     | 114.88     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058641   | 0.058641   | 0.058641   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20358    | 0.20358    | 0.20358    |   0.0 |  0.18
Other   |            | 0.03865    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359486.0 ave      359486 max      359486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359486
Ave neighs/atom = 89.871500
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 = 313.172752072066, Press = 0.489284122034451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17471.992   -17471.992   -17634.097   -17634.097    313.60132    313.60132     44209.18     44209.18   -1596.9355   -1596.9355 
   21000   -17472.826   -17472.826   -17634.318   -17634.318     312.4176     312.4176    44197.118    44197.118   -1162.6857   -1162.6857 
Loop time of 114.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.746 hours/ns, 8.750 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.98     | 113.98     | 113.98     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.03
Output  | 9.47e-05   | 9.47e-05   | 9.47e-05   |   0.0 |  0.00
Modify  | 0.22404    | 0.22404    | 0.22404    |   0.0 |  0.20
Other   |            | 0.03896    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359702.0 ave      359702 max      359702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359702
Ave neighs/atom = 89.925500
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 = 313.102296133355, Press = 2.06899528862535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17472.826   -17472.826   -17634.318   -17634.318     312.4176     312.4176    44197.118    44197.118   -1162.6857   -1162.6857 
   22000   -17474.898   -17474.898   -17637.222   -17637.222    314.02543    314.02543    44167.673    44167.673   -234.95401   -234.95401 
Loop time of 114.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.849 hours/ns, 8.722 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.38     | 114.38     | 114.38     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038745   | 0.038745   | 0.038745   |   0.0 |  0.03
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.22056    | 0.22056    | 0.22056    |   0.0 |  0.19
Other   |            | 0.01912    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359710.0 ave      359710 max      359710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359710
Ave neighs/atom = 89.927500
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 = 313.129595223411, Press = 1.36165440472149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17474.898   -17474.898   -17637.222   -17637.222    314.02543    314.02543    44167.673    44167.673   -234.95401   -234.95401 
   23000   -17472.665   -17472.665    -17636.72    -17636.72    317.37472    317.37472    44155.165    44155.165    461.55355    461.55355 
Loop time of 115.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.138 hours/ns, 8.643 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.42     | 115.42     | 115.42     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059188   | 0.059188   | 0.059188   |   0.0 |  0.05
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.20411    | 0.20411    | 0.20411    |   0.0 |  0.18
Other   |            | 0.01879    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359858.0 ave      359858 max      359858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359858
Ave neighs/atom = 89.964500
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 = 313.103373029451, Press = 1.0704688401402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17472.665   -17472.665    -17636.72    -17636.72    317.37472    317.37472    44155.165    44155.165    461.55355    461.55355 
   24000   -17475.026   -17475.026   -17637.807   -17637.807    314.91171    314.91171    44122.596    44122.596    1559.3286    1559.3286 
Loop time of 114.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.773 hours/ns, 8.743 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.1      | 114.1      | 114.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058639   | 0.058639   | 0.058639   |   0.0 |  0.05
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.18282    | 0.18282    | 0.18282    |   0.0 |  0.16
Other   |            | 0.03868    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360158.0 ave      360158 max      360158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360158
Ave neighs/atom = 90.039500
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 = 313.152035337834, Press = 0.914318774555312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17475.026   -17475.026   -17637.807   -17637.807    314.91171    314.91171    44122.596    44122.596    1559.3286    1559.3286 
   25000   -17471.843   -17471.843   -17638.717   -17638.717    322.82914    322.82914    44095.935    44095.935    2815.5919    2815.5919 
Loop time of 108.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.198 hours/ns, 9.199 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.49     | 108.49     | 108.49     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038567   | 0.038567   | 0.038567   |   0.0 |  0.04
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.16808    | 0.16808    | 0.16808    |   0.0 |  0.15
Other   |            | 0.01855    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360902.0 ave      360902 max      360902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360902
Ave neighs/atom = 90.225500
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 = 313.165526188868, Press = -0.613542081793063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17471.843   -17471.843   -17638.717   -17638.717    322.82914    322.82914    44095.935    44095.935    2815.5919    2815.5919 
   26000    -17473.52    -17473.52   -17635.992   -17635.992    314.31233    314.31233     44116.44     44116.44    2114.2217    2114.2217 
Loop time of 108.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.132 hours/ns, 9.219 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.23     | 108.23     | 108.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059082   | 0.059082   | 0.059082   |   0.0 |  0.05
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.16415    | 0.16415    | 0.16415    |   0.0 |  0.15
Other   |            | 0.01872    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360730.0 ave      360730 max      360730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360730
Ave neighs/atom = 90.182500
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 = 313.141020380024, Press = -1.55116169407472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17473.52    -17473.52   -17635.992   -17635.992    314.31233    314.31233     44116.44     44116.44    2114.2217    2114.2217 
   27000    -17474.95    -17474.95   -17636.582   -17636.582    312.68732    312.68732    44151.261    44151.261    575.75296    575.75296 
Loop time of 108.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.193 hours/ns, 9.200 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.41     | 108.41     | 108.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039145   | 0.039145   | 0.039145   |   0.0 |  0.04
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.21387    | 0.21387    | 0.21387    |   0.0 |  0.20
Other   |            | 0.02882    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360406.0 ave      360406 max      360406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360406
Ave neighs/atom = 90.101500
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 = 313.145794501847, Press = -1.91701197410074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17474.95    -17474.95   -17636.582   -17636.582    312.68732    312.68732    44151.261    44151.261    575.75296    575.75296 
   28000   -17470.961   -17470.961   -17636.411   -17636.411    320.07307    320.07307    44181.583    44181.583   -572.46678   -572.46678 
Loop time of 109.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.281 hours/ns, 9.173 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.74     | 108.74     | 108.74     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079121   | 0.079121   | 0.079121   |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.16848    | 0.16848    | 0.16848    |   0.0 |  0.15
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360230.0 ave      360230 max      360230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360230
Ave neighs/atom = 90.057500
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 = 313.219222709418, Press = -1.90802898418375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17470.961   -17470.961   -17636.411   -17636.411    320.07307    320.07307    44181.583    44181.583   -572.46678   -572.46678 
   29000   -17473.686   -17473.686   -17636.516   -17636.516     315.0048     315.0048    44192.535    44192.535   -1182.0915   -1182.0915 
Loop time of 106.535 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.593 hours/ns, 9.387 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.23     | 106.23     | 106.23     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038949   | 0.038949   | 0.038949   |   0.0 |  0.04
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.22253    | 0.22253    | 0.22253    |   0.0 |  0.21
Other   |            | 0.03863    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359466.0 ave      359466 max      359466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359466
Ave neighs/atom = 89.866500
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 = 313.224088687331, Press = -1.89722128730783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17473.686   -17473.686   -17636.516   -17636.516     315.0048     315.0048    44192.535    44192.535   -1182.0915   -1182.0915 
   30000   -17469.695   -17469.695   -17633.212   -17633.212    316.33456    316.33456    44211.642    44211.642   -1604.0286   -1604.0286 
Loop time of 101.587 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.851 ns/day, 28.219 hours/ns, 9.844 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.3      | 101.3      | 101.3      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038691   | 0.038691   | 0.038691   |   0.0 |  0.04
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.23379    | 0.23379    | 0.23379    |   0.0 |  0.23
Other   |            | 0.01889    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359704.0 ave      359704 max      359704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359704
Ave neighs/atom = 89.926000
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 = 313.311916813681, Press = -1.43067072476882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17469.695   -17469.695   -17633.212   -17633.212    316.33456    316.33456    44211.642    44211.642   -1604.0286   -1604.0286 
   31000   -17475.023   -17475.023   -17637.236   -17637.236    313.81203    313.81203    44234.742    44234.742   -2968.0599   -2968.0599 
Loop time of 105.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.304 hours/ns, 9.479 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.23     | 105.23     | 105.23     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038592   | 0.038592   | 0.038592   |   0.0 |  0.04
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.20361    | 0.20361    | 0.20361    |   0.0 |  0.19
Other   |            | 0.01855    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359736.0 ave      359736 max      359736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359736
Ave neighs/atom = 89.934000
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 = 313.358125527794, Press = -0.579932535009584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17475.023   -17475.023   -17637.236   -17637.236    313.81203    313.81203    44234.742    44234.742   -2968.0599   -2968.0599 
   32000   -17475.472   -17475.472   -17633.575   -17633.575    305.85994    305.85994    44254.013    44254.013    -3549.524    -3549.524 
Loop time of 106.063 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.462 hours/ns, 9.428 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.8      | 105.8      | 105.8      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038715   | 0.038715   | 0.038715   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.20303    | 0.20303    | 0.20303    |   0.0 |  0.19
Other   |            | 0.0198     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358598.0 ave      358598 max      358598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358598
Ave neighs/atom = 89.649500
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 = 313.389738409407, Press = 1.19924351980856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17475.472   -17475.472   -17633.575   -17633.575    305.85994    305.85994    44254.013    44254.013    -3549.524    -3549.524 
   33000   -17472.305   -17472.305    -17634.89    -17634.89    314.53181    314.53181     44193.12     44193.12    -966.7853    -966.7853 
Loop time of 106.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.665 hours/ns, 9.364 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.55     | 106.55     | 106.55     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038788   | 0.038788   | 0.038788   |   0.0 |  0.04
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.18517    | 0.18517    | 0.18517    |   0.0 |  0.17
Other   |            | 0.01883    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358906.0 ave      358906 max      358906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358906
Ave neighs/atom = 89.726500
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 = 313.341267858442, Press = 1.35381873172418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17472.305   -17472.305    -17634.89    -17634.89    314.53181    314.53181     44193.12     44193.12    -966.7853    -966.7853 
   34000   -17478.084   -17478.084   -17638.642   -17638.642    310.61019    310.61019    44166.393    44166.393   -330.83212   -330.83212 
Loop time of 105.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.317 hours/ns, 9.475 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.31     | 105.31     | 105.31     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048967   | 0.048967   | 0.048967   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.16514    | 0.16514    | 0.16514    |   0.0 |  0.16
Other   |            | 0.01949    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359660.0 ave      359660 max      359660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359660
Ave neighs/atom = 89.915000
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 = 313.275787775531, Press = 1.22745680697023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17478.084   -17478.084   -17638.642   -17638.642    310.61019    310.61019    44166.393    44166.393   -330.83212   -330.83212 
   35000   -17473.482   -17473.482   -17634.533   -17634.533    311.56464    311.56464    44163.424    44163.424    254.90159    254.90159 
Loop time of 104.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.824 ns/day, 29.128 hours/ns, 9.537 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.64     | 104.64     | 104.64     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038985   | 0.038985   | 0.038985   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.16415    | 0.16415    | 0.16415    |   0.0 |  0.16
Other   |            | 0.01864    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359344.0 ave      359344 max      359344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359344
Ave neighs/atom = 89.836000
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 = 313.231658958894, Press = 1.10926075782253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17473.482   -17473.482   -17634.533   -17634.533    311.56464    311.56464    44163.424    44163.424    254.90159    254.90159 
   36000   -17470.769   -17470.769   -17634.615   -17634.615    316.97005    316.97005    44146.465    44146.465    950.64408    950.64408 
Loop time of 105.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.207 hours/ns, 9.511 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.9      | 104.9      | 104.9      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059026   | 0.059026   | 0.059026   |   0.0 |  0.06
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16478    | 0.16478    | 0.16478    |   0.0 |  0.16
Other   |            | 0.01908    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359952.0 ave      359952 max      359952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359952
Ave neighs/atom = 89.988000
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 = 313.184109708799, Press = 1.40026794128915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17470.769   -17470.769   -17634.615   -17634.615    316.97005    316.97005    44146.465    44146.465    950.64408    950.64408 
   37000   -17474.675   -17474.675   -17634.425   -17634.425     309.0466     309.0466    44072.244    44072.244    4011.6107    4011.6107 
Loop time of 106.32 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.533 hours/ns, 9.406 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.06     | 106.06     | 106.06     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038694   | 0.038694   | 0.038694   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.20416    | 0.20416    | 0.20416    |   0.0 |  0.19
Other   |            | 0.01867    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360710.0 ave      360710 max      360710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360710
Ave neighs/atom = 90.177500
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 = 313.196735405534, Press = 2.04284420756059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17474.675   -17474.675   -17634.425   -17634.425     309.0466     309.0466    44072.244    44072.244    4011.6107    4011.6107 
   38000   -17477.814   -17477.814   -17636.005   -17636.005    306.03078    306.03078    44107.983    44107.983    2319.6095    2319.6095 
Loop time of 104.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.081 hours/ns, 9.552 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.45     | 104.45     | 104.45     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038762   | 0.038762   | 0.038762   |   0.0 |  0.04
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.16353    | 0.16353    | 0.16353    |   0.0 |  0.16
Other   |            | 0.0387     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      361704.0 ave      361704 max      361704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361704
Ave neighs/atom = 90.426000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44166.4074653317

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0