# 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 3.302343912422657*${_u_distance}
variable latticeconst_converted equal 3.302343912422657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30234391242266
Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439
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 (33.023439 33.023439 33.023439)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000
pair_coeff * * Ta
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36013.6300215875    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36013.6300215875*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36013.6300215875 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16112.985   -16112.985   -16183.565   -16183.565       273.15       273.15     36013.63     36013.63    2093.3039    2093.3039 
    1000   -16039.047   -16039.047   -16103.356   -16103.356    248.88205    248.88205    36111.349    36111.349    4172.7951    4172.7951 
Loop time of 79.5194 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.089 hours/ns, 12.576 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.412     | 79.412     | 79.412     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023052   | 0.023052   | 0.023052   |   0.0 |  0.03
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.075177   | 0.075177   | 0.075177   |   0.0 |  0.09
Other   |            | 0.009602   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16039.047   -16039.047   -16103.356   -16103.356    248.88205    248.88205    36111.349    36111.349    4172.7951    4172.7951 
    2000   -16038.989   -16038.989   -16110.604   -16110.604    277.15818    277.15818    36192.017    36192.017   -832.82069   -832.82069 
Loop time of 82.0364 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.053 ns/day, 22.788 hours/ns, 12.190 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.929     | 81.929     | 81.929     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022924   | 0.022924   | 0.022924   |   0.0 |  0.03
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.075139   | 0.075139   | 0.075139   |   0.0 |  0.09
Other   |            | 0.00952    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128632.0 ave      128632 max      128632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128632
Ave neighs/atom = 64.316000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16038.989   -16038.989   -16110.604   -16110.604    277.15818    277.15818    36192.017    36192.017   -832.82069   -832.82069 
    3000   -16041.262   -16041.262   -16114.252   -16114.252    282.47676    282.47676    36155.185    36155.185     877.0562     877.0562 
Loop time of 80.6758 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.071 ns/day, 22.410 hours/ns, 12.395 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.57      | 80.57      | 80.57      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022458   | 0.022458   | 0.022458   |   0.0 |  0.03
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.073717   | 0.073717   | 0.073717   |   0.0 |  0.09
Other   |            | 0.009329   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128398.0 ave      128398 max      128398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128398
Ave neighs/atom = 64.199000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16041.262   -16041.262   -16114.252   -16114.252    282.47676    282.47676    36155.185    36155.185     877.0562     877.0562 
    4000   -16041.672   -16041.672   -16108.993   -16108.993    260.53645    260.53645     36237.59     36237.59   -3201.4791   -3201.4791 
Loop time of 78.0599 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.958     | 77.958     | 77.958     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021792   | 0.021792   | 0.021792   |   0.0 |  0.03
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.07114    | 0.07114    | 0.07114    |   0.0 |  0.09
Other   |            | 0.008926   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128384.0 ave      128384 max      128384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128384
Ave neighs/atom = 64.192000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16041.672   -16041.672   -16108.993   -16108.993    260.53645    260.53645     36237.59     36237.59   -3201.4791   -3201.4791 
    5000   -16041.295   -16041.295   -16108.193   -16108.193    258.90299    258.90299    36172.809    36172.809    80.552171    80.552171 
Loop time of 78.6624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.098 ns/day, 21.851 hours/ns, 12.713 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.559     | 78.559     | 78.559     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02197    | 0.02197    | 0.02197    |   0.0 |  0.03
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.0724     | 0.0724     | 0.0724     |   0.0 |  0.09
Other   |            | 0.009057   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128546.0 ave      128546 max      128546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128546
Ave neighs/atom = 64.273000
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 = 268.644261352584, Press = -345.184322101867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16041.295   -16041.295   -16108.193   -16108.193    258.90299    258.90299    36172.809    36172.809    80.552171    80.552171 
    6000    -16041.76    -16041.76   -16109.238   -16109.238    261.14624    261.14624    36149.971    36149.971    1266.0818    1266.0818 
Loop time of 78.4631 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.357     | 78.357     | 78.357     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021834   | 0.021834   | 0.021834   |   0.0 |  0.03
Output  | 2.28e-05   | 2.28e-05   | 2.28e-05   |   0.0 |  0.00
Modify  | 0.074816   | 0.074816   | 0.074816   |   0.0 |  0.10
Other   |            | 0.008928   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128504.0 ave      128504 max      128504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128504
Ave neighs/atom = 64.252000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.30817863565, Press = 13.7942044746848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16041.76    -16041.76   -16109.238   -16109.238    261.14624    261.14624    36149.971    36149.971    1266.0818    1266.0818 
    7000    -16041.91    -16041.91   -16108.275   -16108.275    256.83997    256.83997    36203.477    36203.477   -1234.0731   -1234.0731 
Loop time of 79.2435 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.090 ns/day, 22.012 hours/ns, 12.619 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.137     | 79.137     | 79.137     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022026   | 0.022026   | 0.022026   |   0.0 |  0.03
Output  | 2.26e-05   | 2.26e-05   | 2.26e-05   |   0.0 |  0.00
Modify  | 0.075495   | 0.075495   | 0.075495   |   0.0 |  0.10
Other   |            | 0.009096   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128590.0 ave      128590 max      128590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128590
Ave neighs/atom = 64.295000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.298193275061, Press = 25.2798713033187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16041.91    -16041.91   -16108.275   -16108.275    256.83997    256.83997    36203.477    36203.477   -1234.0731   -1234.0731 
    8000   -16039.714   -16039.714   -16113.475   -16113.475    285.46326    285.46326    36174.792    36174.792   -134.88868   -134.88868 
Loop time of 77.9821 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.108 ns/day, 21.662 hours/ns, 12.823 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.877     | 77.877     | 77.877     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02184    | 0.02184    | 0.02184    |   0.0 |  0.03
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.074482   | 0.074482   | 0.074482   |   0.0 |  0.10
Other   |            | 0.008856   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128434.0 ave      128434 max      128434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128434
Ave neighs/atom = 64.217000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.4989890634, Press = -17.5615949541372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16039.714   -16039.714   -16113.475   -16113.475    285.46326    285.46326    36174.792    36174.792   -134.88868   -134.88868 
    9000   -16040.777   -16040.777   -16115.849   -16115.849    290.53752    290.53752    36176.163    36176.163    -278.8208    -278.8208 
Loop time of 78.1673 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.105 ns/day, 21.713 hours/ns, 12.793 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.061     | 78.061     | 78.061     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0219     | 0.0219     | 0.0219     |   0.0 |  0.03
Output  | 2.27e-05   | 2.27e-05   | 2.27e-05   |   0.0 |  0.00
Modify  | 0.075081   | 0.075081   | 0.075081   |   0.0 |  0.10
Other   |            | 0.009052   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128386.0 ave      128386 max      128386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128386
Ave neighs/atom = 64.193000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.506286779502, Press = -3.94855654595007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16040.777   -16040.777   -16115.849   -16115.849    290.53752    290.53752    36176.163    36176.163    -278.8208    -278.8208 
   10000   -16044.163   -16044.163   -16116.927   -16116.927    281.60702    281.60702    36152.008    36152.008    894.84527    894.84527 
Loop time of 78.7506 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.097 ns/day, 21.875 hours/ns, 12.698 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.645     | 78.645     | 78.645     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021944   | 0.021944   | 0.021944   |   0.0 |  0.03
Output  | 2.3e-05    | 2.3e-05    | 2.3e-05    |   0.0 |  0.00
Modify  | 0.075142   | 0.075142   | 0.075142   |   0.0 |  0.10
Other   |            | 0.008944   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128362.0 ave      128362 max      128362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128362
Ave neighs/atom = 64.181000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.532931382744, Press = -3.14936073624804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16044.163   -16044.163   -16116.927   -16116.927    281.60702    281.60702    36152.008    36152.008    894.84527    894.84527 
   11000   -16042.576   -16042.576   -16109.394   -16109.394    258.59103    258.59103    36144.724    36144.724    1654.9936    1654.9936 
Loop time of 79.6858 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.579     | 79.579     | 79.579     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022149   | 0.022149   | 0.022149   |   0.0 |  0.03
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.075951   | 0.075951   | 0.075951   |   0.0 |  0.10
Other   |            | 0.00915    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128382.0 ave      128382 max      128382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128382
Ave neighs/atom = 64.191000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.039914822663, Press = 8.77898074132816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16042.576   -16042.576   -16109.394   -16109.394    258.59103    258.59103    36144.724    36144.724    1654.9936    1654.9936 
   12000   -16041.243   -16041.243   -16109.465   -16109.465      264.023      264.023    36217.354    36217.354   -2107.2535   -2107.2535 
Loop time of 79.1615 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.091 ns/day, 21.989 hours/ns, 12.632 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.055     | 79.055     | 79.055     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021954   | 0.021954   | 0.021954   |   0.0 |  0.03
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.075332   | 0.075332   | 0.075332   |   0.0 |  0.10
Other   |            | 0.008989   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128536.0 ave      128536 max      128536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128536
Ave neighs/atom = 64.268000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.797111412637, Press = 1.47300615930454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16041.243   -16041.243   -16109.465   -16109.465      264.023      264.023    36217.354    36217.354   -2107.2535   -2107.2535 
   13000   -16042.531   -16042.531   -16110.277   -16110.277    262.18281    262.18281    36184.516    36184.516   -434.43754   -434.43754 
Loop time of 79.0765 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.093 ns/day, 21.966 hours/ns, 12.646 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.97      | 78.97      | 78.97      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021946   | 0.021946   | 0.021946   |   0.0 |  0.03
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.075607   | 0.075607   | 0.075607   |   0.0 |  0.10
Other   |            | 0.009087   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128436.0 ave      128436 max      128436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128436
Ave neighs/atom = 64.218000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.93584186539, Press = -0.315844012849324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16042.531   -16042.531   -16110.277   -16110.277    262.18281    262.18281    36184.516    36184.516   -434.43754   -434.43754 
   14000    -16038.79    -16038.79    -16107.46    -16107.46    265.76113    265.76113    36165.006    36165.006     850.2874     850.2874 
Loop time of 78.4564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.793 hours/ns, 12.746 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.35      | 78.35      | 78.35      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021956   | 0.021956   | 0.021956   |   0.0 |  0.03
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.075102   | 0.075102   | 0.075102   |   0.0 |  0.10
Other   |            | 0.008967   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128522.0 ave      128522 max      128522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128522
Ave neighs/atom = 64.261000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.192927815039, Press = 0.798707063305233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -16038.79    -16038.79    -16107.46    -16107.46    265.76113    265.76113    36165.006    36165.006     850.2874     850.2874 
   15000   -16043.621   -16043.621   -16110.405   -16110.405    258.46068    258.46068    36220.501    36220.501   -2286.2017   -2286.2017 
Loop time of 78.4657 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.796 hours/ns, 12.744 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.36      | 78.36      | 78.36      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02177    | 0.02177    | 0.02177    |   0.0 |  0.03
Output  | 2.28e-05   | 2.28e-05   | 2.28e-05   |   0.0 |  0.00
Modify  | 0.074815   | 0.074815   | 0.074815   |   0.0 |  0.10
Other   |            | 0.008946   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128500.0 ave      128500 max      128500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128500
Ave neighs/atom = 64.250000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.107028523908, Press = 3.11869583511673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16043.621   -16043.621   -16110.405   -16110.405    258.46068    258.46068    36220.501    36220.501   -2286.2017   -2286.2017 
   16000   -16035.438   -16035.438   -16111.742   -16111.742    295.30513    295.30513    36176.765    36176.765    93.800861    93.800861 
Loop time of 78.4545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.793 hours/ns, 12.746 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.349     | 78.349     | 78.349     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021869   | 0.021869   | 0.021869   |   0.0 |  0.03
Output  | 2.3e-05    | 2.3e-05    | 2.3e-05    |   0.0 |  0.00
Modify  | 0.075074   | 0.075074   | 0.075074   |   0.0 |  0.10
Other   |            | 0.008927   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128404.0 ave      128404 max      128404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128404
Ave neighs/atom = 64.202000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.174052137455, Press = -1.14120085159879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16035.438   -16035.438   -16111.742   -16111.742    295.30513    295.30513    36176.765    36176.765    93.800861    93.800861 
   17000   -16040.759   -16040.759   -16113.426   -16113.426    281.22985    281.22985    36119.165    36119.165    2959.1008    2959.1008 
Loop time of 79.4937 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.082 hours/ns, 12.580 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.387     | 79.387     | 79.387     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022129   | 0.022129   | 0.022129   |   0.0 |  0.03
Output  | 2.28e-05   | 2.28e-05   | 2.28e-05   |   0.0 |  0.00
Modify  | 0.075906   | 0.075906   | 0.075906   |   0.0 |  0.10
Other   |            | 0.009072   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128438.0 ave      128438 max      128438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128438
Ave neighs/atom = 64.219000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.391051143185, Press = 2.11500239082178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16040.759   -16040.759   -16113.426   -16113.426    281.22985    281.22985    36119.165    36119.165    2959.1008    2959.1008 
   18000   -16040.361   -16040.361    -16112.12    -16112.12    277.71386    277.71386    36202.067    36202.067   -1350.7282   -1350.7282 
Loop time of 79.1138 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.092 ns/day, 21.976 hours/ns, 12.640 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.007     | 79.007     | 79.007     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022101   | 0.022101   | 0.022101   |   0.0 |  0.03
Output  | 2.3e-05    | 2.3e-05    | 2.3e-05    |   0.0 |  0.00
Modify  | 0.075404   | 0.075404   | 0.075404   |   0.0 |  0.10
Other   |            | 0.009044   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128428.0 ave      128428 max      128428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128428
Ave neighs/atom = 64.214000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.405843079928, Press = 2.22142302463172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16040.361   -16040.361    -16112.12    -16112.12    277.71386    277.71386    36202.067    36202.067   -1350.7282   -1350.7282 
   19000   -16038.094   -16038.094    -16109.08    -16109.08    274.72308    274.72308    36203.321    36203.321   -1246.7337   -1246.7337 
Loop time of 79.2677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.090 ns/day, 22.019 hours/ns, 12.615 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.161     | 79.161     | 79.161     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022073   | 0.022073   | 0.022073   |   0.0 |  0.03
Output  | 2.3e-05    | 2.3e-05    | 2.3e-05    |   0.0 |  0.00
Modify  | 0.075925   | 0.075925   | 0.075925   |   0.0 |  0.10
Other   |            | 0.009055   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128334.0 ave      128334 max      128334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128334
Ave neighs/atom = 64.167000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.394313015496, Press = 0.351757905749914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16038.094   -16038.094    -16109.08    -16109.08    274.72308    274.72308    36203.321    36203.321   -1246.7337   -1246.7337 
   20000   -16040.338   -16040.338    -16114.03    -16114.03    285.19732    285.19732    36152.252    36152.252     1187.552     1187.552 
Loop time of 78.4619 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.356     | 78.356     | 78.356     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021915   | 0.021915   | 0.021915   |   0.0 |  0.03
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.074604   | 0.074604   | 0.074604   |   0.0 |  0.10
Other   |            | 0.008865   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128452.0 ave      128452 max      128452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128452
Ave neighs/atom = 64.226000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.497306465528, Press = 1.99326410197087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16040.338   -16040.338    -16114.03    -16114.03    285.19732    285.19732    36152.252    36152.252     1187.552     1187.552 
   21000   -16042.846   -16042.846    -16110.06    -16110.06    260.12572    260.12572    36188.659    36188.659   -778.58759   -778.58759 
Loop time of 80.3326 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.076 ns/day, 22.315 hours/ns, 12.448 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.225     | 80.225     | 80.225     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022305   | 0.022305   | 0.022305   |   0.0 |  0.03
Output  | 6.26e-05   | 6.26e-05   | 6.26e-05   |   0.0 |  0.00
Modify  | 0.07645    | 0.07645    | 0.07645    |   0.0 |  0.10
Other   |            | 0.009095   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128374.0 ave      128374 max      128374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128374
Ave neighs/atom = 64.187000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.51625871324, Press = 1.17478947348168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16042.846   -16042.846    -16110.06    -16110.06    260.12572    260.12572    36188.659    36188.659   -778.58759   -778.58759 
   22000   -16042.054   -16042.054   -16113.352   -16113.352    275.92726    275.92726    36183.676    36183.676   -583.41522   -583.41522 
Loop time of 78.3911 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.102 ns/day, 21.775 hours/ns, 12.757 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.285     | 78.285     | 78.285     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021962   | 0.021962   | 0.021962   |   0.0 |  0.03
Output  | 2.29e-05   | 2.29e-05   | 2.29e-05   |   0.0 |  0.00
Modify  | 0.075291   | 0.075291   | 0.075291   |   0.0 |  0.10
Other   |            | 0.008994   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128486.0 ave      128486 max      128486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128486
Ave neighs/atom = 64.243000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.506832328225, Press = 1.88314720954589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16042.054   -16042.054   -16113.352   -16113.352    275.92726    275.92726    36183.676    36183.676   -583.41522   -583.41522 
   23000   -16038.604   -16038.604   -16111.272   -16111.272    281.23453    281.23453    36167.092    36167.092    618.05262    618.05262 
Loop time of 79.4795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.078 hours/ns, 12.582 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.373     | 79.373     | 79.373     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022094   | 0.022094   | 0.022094   |   0.0 |  0.03
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.075764   | 0.075764   | 0.075764   |   0.0 |  0.10
Other   |            | 0.00906    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128388.0 ave      128388 max      128388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128388
Ave neighs/atom = 64.194000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.505667229183, Press = 0.225645438425276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16038.604   -16038.604   -16111.272   -16111.272    281.23453    281.23453    36167.092    36167.092    618.05262    618.05262 
   24000   -16042.742   -16042.742   -16114.088   -16114.088    276.11521    276.11521    36201.852    36201.852   -1674.4449   -1674.4449 
Loop time of 78.2789 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.104 ns/day, 21.744 hours/ns, 12.775 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.173     | 78.173     | 78.173     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021849   | 0.021849   | 0.021849   |   0.0 |  0.03
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.074664   | 0.074664   | 0.074664   |   0.0 |  0.10
Other   |            | 0.008901   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128420.0 ave      128420 max      128420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128420
Ave neighs/atom = 64.210000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.526219488413, Press = 0.14051049030806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16042.742   -16042.742   -16114.088   -16114.088    276.11521    276.11521    36201.852    36201.852   -1674.4449   -1674.4449 
   25000   -16039.597   -16039.597   -16112.416   -16112.416    281.81744    281.81744    36130.308    36130.308    2269.5754    2269.5754 
Loop time of 77.7649 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.111 ns/day, 21.601 hours/ns, 12.859 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.66      | 77.66      | 77.66      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021658   | 0.021658   | 0.021658   |   0.0 |  0.03
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.07464    | 0.07464    | 0.07464    |   0.0 |  0.10
Other   |            | 0.008786   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128392.0 ave      128392 max      128392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128392
Ave neighs/atom = 64.196000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.479693619324, Press = 1.09563894304349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16039.597   -16039.597   -16112.416   -16112.416    281.81744    281.81744    36130.308    36130.308    2269.5754    2269.5754 
   26000   -16045.259   -16045.259   -16113.771   -16113.771    265.15003    265.15003    36174.447    36174.447   -217.22388   -217.22388 
Loop time of 76.9069 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.123 ns/day, 21.363 hours/ns, 13.003 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.804     | 76.804     | 76.804     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021446   | 0.021446   | 0.021446   |   0.0 |  0.03
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.073242   | 0.073242   | 0.073242   |   0.0 |  0.10
Other   |            | 0.008682   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128500.0 ave      128500 max      128500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128500
Ave neighs/atom = 64.250000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.424203804567, Press = 2.8347377559257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16045.259   -16045.259   -16113.771   -16113.771    265.15003    265.15003    36174.447    36174.447   -217.22388   -217.22388 
   27000   -16041.491   -16041.491   -16109.695   -16109.695    263.95679    263.95679    36216.068    36216.068   -2011.8665   -2011.8665 
Loop time of 75.2054 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.149 ns/day, 20.890 hours/ns, 13.297 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.103     | 75.103     | 75.103     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021092   | 0.021092   | 0.021092   |   0.0 |  0.03
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.072439   | 0.072439   | 0.072439   |   0.0 |  0.10
Other   |            | 0.008484   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128386.0 ave      128386 max      128386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128386
Ave neighs/atom = 64.193000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.318293418015, Press = 0.732273749353634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16041.491   -16041.491   -16109.695   -16109.695    263.95679    263.95679    36216.068    36216.068   -2011.8665   -2011.8665 
   28000   -16038.372   -16038.372    -16110.36    -16110.36    278.60168    278.60168    36214.641    36214.641   -1886.0413   -1886.0413 
Loop time of 76.3248 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.132 ns/day, 21.201 hours/ns, 13.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.221     | 76.221     | 76.221     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021417   | 0.021417   | 0.021417   |   0.0 |  0.03
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.073145   | 0.073145   | 0.073145   |   0.0 |  0.10
Other   |            | 0.008676   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128400.0 ave      128400 max      128400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128400
Ave neighs/atom = 64.200000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.281498449023, Press = 0.597792575142248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16038.372   -16038.372    -16110.36    -16110.36    278.60168    278.60168    36214.641    36214.641   -1886.0413   -1886.0413 
   29000   -16042.949   -16042.949   -16113.868   -16113.868    274.46122    274.46122    36131.411    36131.411     2153.469     2153.469 
Loop time of 76.9319 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.123 ns/day, 21.370 hours/ns, 12.999 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.828     | 76.828     | 76.828     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021504   | 0.021504   | 0.021504   |   0.0 |  0.03
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.073636   | 0.073636   | 0.073636   |   0.0 |  0.10
Other   |            | 0.008797   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128368.0 ave      128368 max      128368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128368
Ave neighs/atom = 64.184000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.24955410013, Press = -0.431457323480868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16042.949   -16042.949   -16113.868   -16113.868    274.46122    274.46122    36131.411    36131.411     2153.469     2153.469 
   30000   -16041.238   -16041.238   -16109.846   -16109.846    265.52091    265.52091    36180.782    36180.782   -199.89221   -199.89221 
Loop time of 77.646 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.113 ns/day, 21.568 hours/ns, 12.879 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.541     | 77.541     | 77.541     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021655   | 0.021655   | 0.021655   |   0.0 |  0.03
Output  | 2.36e-05   | 2.36e-05   | 2.36e-05   |   0.0 |  0.00
Modify  | 0.074309   | 0.074309   | 0.074309   |   0.0 |  0.10
Other   |            | 0.008798   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128404.0 ave      128404 max      128404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128404
Ave neighs/atom = 64.202000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.278985201466, Press = 1.85660228961811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16041.238   -16041.238   -16109.846   -16109.846    265.52091    265.52091    36180.782    36180.782   -199.89221   -199.89221 
   31000   -16042.001   -16042.001    -16110.61    -16110.61     265.5266     265.5266      36181.7      36181.7   -296.58948   -296.58948 
Loop time of 76.9756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.122 ns/day, 21.382 hours/ns, 12.991 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.871     | 76.871     | 76.871     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02148    | 0.02148    | 0.02148    |   0.0 |  0.03
Output  | 5.25e-05   | 5.25e-05   | 5.25e-05   |   0.0 |  0.00
Modify  | 0.073891   | 0.073891   | 0.073891   |   0.0 |  0.10
Other   |            | 0.008838   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128462.0 ave      128462 max      128462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128462
Ave neighs/atom = 64.231000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.230104690185, Press = 1.13379636489972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16042.001   -16042.001    -16110.61    -16110.61     265.5266     265.5266      36181.7      36181.7   -296.58948   -296.58948 
   32000    -16040.61    -16040.61   -16109.585   -16109.585    266.93833    266.93833    36202.992    36202.992   -1291.7918   -1291.7918 
Loop time of 76.9627 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.123 ns/day, 21.379 hours/ns, 12.993 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.859     | 76.859     | 76.859     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021482   | 0.021482   | 0.021482   |   0.0 |  0.03
Output  | 2.35e-05   | 2.35e-05   | 2.35e-05   |   0.0 |  0.00
Modify  | 0.073501   | 0.073501   | 0.073501   |   0.0 |  0.10
Other   |            | 0.008711   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128490.0 ave      128490 max      128490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128490
Ave neighs/atom = 64.245000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.244616451407, Press = 1.00958881012648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -16040.61    -16040.61   -16109.585   -16109.585    266.93833    266.93833    36202.992    36202.992   -1291.7918   -1291.7918 
   33000   -16042.475   -16042.475   -16112.112   -16112.112    269.50355    269.50355    36184.464    36184.464    -493.3055    -493.3055 
Loop time of 77.0832 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.121 ns/day, 21.412 hours/ns, 12.973 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.979     | 76.979     | 76.979     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021422   | 0.021422   | 0.021422   |   0.0 |  0.03
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.073671   | 0.073671   | 0.073671   |   0.0 |  0.10
Other   |            | 0.008709   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128412.0 ave      128412 max      128412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128412
Ave neighs/atom = 64.206000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.213040983702, Press = -1.13915166420687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16042.475   -16042.475   -16112.112   -16112.112    269.50355    269.50355    36184.464    36184.464    -493.3055    -493.3055 
   34000   -16039.107   -16039.107   -16109.651   -16109.651    273.01138    273.01138    36129.963    36129.963    2558.3277    2558.3277 
Loop time of 76.7247 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.126 ns/day, 21.312 hours/ns, 13.034 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.621     | 76.621     | 76.621     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021475   | 0.021475   | 0.021475   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.073663   | 0.073663   | 0.073663   |   0.0 |  0.10
Other   |            | 0.008688   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128428.0 ave      128428 max      128428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128428
Ave neighs/atom = 64.214000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.179149996192, Press = 0.992673974218379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16039.107   -16039.107   -16109.651   -16109.651    273.01138    273.01138    36129.963    36129.963    2558.3277    2558.3277 
   35000   -16043.582   -16043.582   -16111.507   -16111.507    262.87554    262.87554    36190.132    36190.132   -743.79974   -743.79974 
Loop time of 76.1597 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.134 ns/day, 21.155 hours/ns, 13.130 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.057     | 76.057     | 76.057     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021294   | 0.021294   | 0.021294   |   0.0 |  0.03
Output  | 2.23e-05   | 2.23e-05   | 2.23e-05   |   0.0 |  0.00
Modify  | 0.072876   | 0.072876   | 0.072876   |   0.0 |  0.10
Other   |            | 0.008602   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128524.0 ave      128524 max      128524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128524
Ave neighs/atom = 64.262000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.131935745106, Press = 1.44264000878315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16043.582   -16043.582   -16111.507   -16111.507    262.87554    262.87554    36190.132    36190.132   -743.79974   -743.79974 
   36000   -16041.938   -16041.938    -16110.89    -16110.89    266.85237    266.85237    36198.612    36198.612   -1188.4933   -1188.4933 
Loop time of 75.9132 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.138 ns/day, 21.087 hours/ns, 13.173 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.81      | 75.81      | 75.81      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021468   | 0.021468   | 0.021468   |   0.0 |  0.03
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.073233   | 0.073233   | 0.073233   |   0.0 |  0.10
Other   |            | 0.008664   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128352.0 ave      128352 max      128352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128352
Ave neighs/atom = 64.176000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
36175.8789785416

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0