# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66167.252    66167.252    2779.9134    2779.9134 
    1000   -13075.359   -13075.359   -13255.181   -13255.181    347.87897    347.87897    67709.656    67709.656   -1536.4968   -1536.4968 
Loop time of 89.4343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.966 ns/day, 24.843 hours/ns, 11.181 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    | 89.155     | 89.155     | 89.155     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040551   | 0.040551   | 0.040551   |   0.0 |  0.05
Output  | 5.58e-05   | 5.58e-05   | 5.58e-05   |   0.0 |  0.00
Modify  | 0.21912    | 0.21912    | 0.21912    |   0.0 |  0.25
Other   |            | 0.01911    |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13075.359   -13075.359   -13255.181   -13255.181    347.87897    347.87897    67709.656    67709.656   -1536.4968   -1536.4968 
    2000   -13094.787   -13094.787   -13266.546   -13266.546    332.27813    332.27813    67471.613    67471.613    217.76048    217.76048 
Loop time of 91.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.948 ns/day, 25.318 hours/ns, 10.972 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    | 90.885     | 90.885     | 90.885     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040052   | 0.040052   | 0.040052   |   0.0 |  0.04
Output  | 4.91e-05   | 4.91e-05   | 4.91e-05   |   0.0 |  0.00
Modify  | 0.20075    | 0.20075    | 0.20075    |   0.0 |  0.22
Other   |            | 0.01878    |            |       |  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:      308814.0 ave      308814 max      308814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308814
Ave neighs/atom = 77.203500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13094.787   -13094.787   -13266.546   -13266.546    332.27813    332.27813    67471.613    67471.613    217.76048    217.76048 
    3000   -13081.184   -13081.184    -13252.35    -13252.35     331.1323     331.1323     67555.78     67555.78    226.53959    226.53959 
Loop time of 92.0488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.939 ns/day, 25.569 hours/ns, 10.864 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.753     | 91.753     | 91.753     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040026   | 0.040026   | 0.040026   |   0.0 |  0.04
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.23722    | 0.23722    | 0.23722    |   0.0 |  0.26
Other   |            | 0.01891    |            |       |  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:      309234.0 ave      309234 max      309234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309234
Ave neighs/atom = 77.308500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13081.184   -13081.184    -13252.35    -13252.35     331.1323     331.1323     67555.78     67555.78    226.53959    226.53959 
    4000   -13091.557   -13091.557   -13261.588   -13261.588    328.93589    328.93589    67536.576    67536.576   -235.06337   -235.06337 
Loop time of 93.7926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.921 ns/day, 26.053 hours/ns, 10.662 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.551     | 93.551     | 93.551     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039952   | 0.039952   | 0.039952   |   0.0 |  0.04
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.18228    | 0.18228    | 0.18228    |   0.0 |  0.19
Other   |            | 0.01927    |            |       |  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:      308724.0 ave      308724 max      308724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308724
Ave neighs/atom = 77.181000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13091.557   -13091.557   -13261.588   -13261.588    328.93589    328.93589    67536.576    67536.576   -235.06337   -235.06337 
    5000   -13085.454   -13085.454   -13259.454   -13259.454     336.6131     336.6131    67526.112    67526.112    52.228739    52.228739 
Loop time of 97.1516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.987 hours/ns, 10.293 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.887     | 96.887     | 96.887     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042243   | 0.042243   | 0.042243   |   0.0 |  0.04
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.21
Other   |            | 0.01931    |            |       |  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:      308968.0 ave      308968 max      308968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308968
Ave neighs/atom = 77.242000
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 = 338.060372599464, Press = -157.590445383097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13085.454   -13085.454   -13259.454   -13259.454     336.6131     336.6131    67526.112    67526.112    52.228739    52.228739 
    6000   -13087.075   -13087.075   -13259.941   -13259.941    334.42234    334.42234    67568.158    67568.158   -435.60687   -435.60687 
Loop time of 95.2282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.452 hours/ns, 10.501 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.972     | 94.972     | 94.972     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040279   | 0.040279   | 0.040279   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.19702    | 0.19702    | 0.19702    |   0.0 |  0.21
Other   |            | 0.01905    |            |       |  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:      309094.0 ave      309094 max      309094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309094
Ave neighs/atom = 77.273500
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 = 332.721336760138, Press = 15.0236311361418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13087.075   -13087.075   -13259.941   -13259.941    334.42234    334.42234    67568.158    67568.158   -435.60687   -435.60687 
    7000   -13088.344   -13088.344   -13260.093   -13260.093    332.25923    332.25923    67444.719    67444.719    905.95348    905.95348 
Loop time of 95.9049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.901 ns/day, 26.640 hours/ns, 10.427 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.655     | 95.655     | 95.655     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062929   | 0.062929   | 0.062929   |   0.0 |  0.07
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.16752    | 0.16752    | 0.16752    |   0.0 |  0.17
Other   |            | 0.01916    |            |       |  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:      308980.0 ave      308980 max      308980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308980
Ave neighs/atom = 77.245000
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 = 333.207542065032, Press = -19.9724401304309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13088.344   -13088.344   -13260.093   -13260.093    332.25923    332.25923    67444.719    67444.719    905.95348    905.95348 
    8000    -13087.19    -13087.19   -13255.991   -13255.991    326.55771    326.55771    67668.714    67668.714   -1395.7918   -1395.7918 
Loop time of 94.8025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.911 ns/day, 26.334 hours/ns, 10.548 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.454     | 94.454     | 94.454     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060204   | 0.060204   | 0.060204   |   0.0 |  0.06
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26932    | 0.26932    | 0.26932    |   0.0 |  0.28
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:      309168.0 ave      309168 max      309168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309168
Ave neighs/atom = 77.292000
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 = 332.928871235726, Press = 6.32207634944161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13087.19    -13087.19   -13255.991   -13255.991    326.55771    326.55771    67668.714    67668.714   -1395.7918   -1395.7918 
    9000   -13091.306   -13091.306   -13260.989   -13260.989    328.26447    328.26447     67431.14     67431.14    934.78324    934.78324 
Loop time of 93.2926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.926 ns/day, 25.915 hours/ns, 10.719 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.032     | 93.032     | 93.032     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060248   | 0.060248   | 0.060248   |   0.0 |  0.06
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.181      | 0.181      | 0.181      |   0.0 |  0.19
Other   |            | 0.01967    |            |       |  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:      308706.0 ave      308706 max      308706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308706
Ave neighs/atom = 77.176500
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 = 332.68907035471, Press = -1.16293447149114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13091.306   -13091.306   -13260.989   -13260.989    328.26447    328.26447     67431.14     67431.14    934.78324    934.78324 
   10000   -13087.459   -13087.459   -13260.112   -13260.112    334.00757    334.00757    67587.673    67587.673    -748.0264    -748.0264 
Loop time of 92.5668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.933 ns/day, 25.713 hours/ns, 10.803 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    | 92.224     | 92.224     | 92.224     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043425   | 0.043425   | 0.043425   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.27976    | 0.27976    | 0.27976    |   0.0 |  0.30
Other   |            | 0.01915    |            |       |  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:      309296.0 ave      309296 max      309296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309296
Ave neighs/atom = 77.324000
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 = 332.381976106508, Press = -1.19327055628286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13087.459   -13087.459   -13260.112   -13260.112    334.00757    334.00757    67587.673    67587.673    -748.0264    -748.0264 
   11000   -13088.603   -13088.603   -13259.458   -13259.458     330.5312     330.5312     67498.66     67498.66    393.34078    393.34078 
Loop time of 91.6423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.943 ns/day, 25.456 hours/ns, 10.912 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    | 91.316     | 91.316     | 91.316     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059995   | 0.059995   | 0.059995   |   0.0 |  0.07
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.2271     | 0.2271     | 0.2271     |   0.0 |  0.25
Other   |            | 0.03927    |            |       |  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:      308886.0 ave      308886 max      308886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308886
Ave neighs/atom = 77.221500
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 = 332.542321674838, Press = 0.593730138575984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13088.603   -13088.603   -13259.458   -13259.458     330.5312     330.5312     67498.66     67498.66    393.34078    393.34078 
   12000   -13090.598   -13090.598   -13260.643   -13260.643    328.96296    328.96296    67566.901    67566.901   -490.23213   -490.23213 
Loop time of 87.9604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.433 hours/ns, 11.369 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.652     | 87.652     | 87.652     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040073   | 0.040073   | 0.040073   |   0.0 |  0.05
Output  | 4.05e-05   | 4.05e-05   | 4.05e-05   |   0.0 |  0.00
Modify  | 0.24879    | 0.24879    | 0.24879    |   0.0 |  0.28
Other   |            | 0.01918    |            |       |  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:      309210.0 ave      309210 max      309210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309210
Ave neighs/atom = 77.302500
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 = 332.28683838985, Press = -1.17636435137123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13090.598   -13090.598   -13260.643   -13260.643    328.96296    328.96296    67566.901    67566.901   -490.23213   -490.23213 
   13000   -13081.707   -13081.707   -13258.544   -13258.544    342.10228    342.10228      67463.5      67463.5    911.29941    911.29941 
Loop time of 81.6401 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.058 ns/day, 22.678 hours/ns, 12.249 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.414     | 81.414     | 81.414     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039832   | 0.039832   | 0.039832   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.16757    | 0.16757    | 0.16757    |   0.0 |  0.21
Other   |            | 0.01904    |            |       |  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:      309190.0 ave      309190 max      309190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309190
Ave neighs/atom = 77.297500
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 = 332.376558670586, Press = 3.32438378276112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13081.707   -13081.707   -13258.544   -13258.544    342.10228    342.10228      67463.5      67463.5    911.29941    911.29941 
   14000   -13086.395   -13086.395   -13259.163   -13259.163    334.23131    334.23131    67608.835    67608.835    -834.4107    -834.4107 
Loop time of 84.0815 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.028 ns/day, 23.356 hours/ns, 11.893 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.835     | 83.835     | 83.835     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040446   | 0.040446   | 0.040446   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.18688    | 0.18688    | 0.18688    |   0.0 |  0.22
Other   |            | 0.01914    |            |       |  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:      309194.0 ave      309194 max      309194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309194
Ave neighs/atom = 77.298500
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 = 332.484410400841, Press = -5.39356285213724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13086.395   -13086.395   -13259.163   -13259.163    334.23131    334.23131    67608.835    67608.835    -834.4107    -834.4107 
   15000    -13088.76    -13088.76   -13258.003   -13258.003    327.41378    327.41378    67527.793    67527.793    45.349312    45.349312 
Loop time of 89.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.769 hours/ns, 11.215 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.94      | 88.94      | 88.94      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040279   | 0.040279   | 0.040279   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.16829    | 0.16829    | 0.16829    |   0.0 |  0.19
Other   |            | 0.01905    |            |       |  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:      308920.0 ave      308920 max      308920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308920
Ave neighs/atom = 77.230000
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 = 332.713597586453, Press = 2.71314246049888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13088.76    -13088.76   -13258.003   -13258.003    327.41378    327.41378    67527.793    67527.793    45.349312    45.349312 
   16000     -13089.6     -13089.6   -13261.116   -13261.116    331.80889    331.80889    67462.455    67462.455     670.3396     670.3396 
Loop time of 87.1347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.204 hours/ns, 11.476 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.867     | 86.867     | 86.867     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040272   | 0.040272   | 0.040272   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20831    | 0.20831    | 0.20831    |   0.0 |  0.24
Other   |            | 0.01906    |            |       |  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:      308972.0 ave      308972 max      308972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308972
Ave neighs/atom = 77.243000
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 = 332.850192187794, Press = -1.27726483373031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -13089.6     -13089.6   -13261.116   -13261.116    331.80889    331.80889    67462.455    67462.455     670.3396     670.3396 
   17000   -13085.858   -13085.858   -13256.955   -13256.955    330.99776    330.99776    67593.476    67593.476   -499.56137   -499.56137 
Loop time of 82.8448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.043 ns/day, 23.012 hours/ns, 12.071 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    | 82.551     | 82.551     | 82.551     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05029    | 0.05029    | 0.05029    |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.22459    | 0.22459    | 0.22459    |   0.0 |  0.27
Other   |            | 0.01918    |            |       |  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:      309070.0 ave      309070 max      309070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309070
Ave neighs/atom = 77.267500
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 = 332.928612708689, Press = -0.380007037919298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13085.858   -13085.858   -13256.955   -13256.955    330.99776    330.99776    67593.476    67593.476   -499.56137   -499.56137 
   18000   -13088.754   -13088.754   -13260.669   -13260.669    332.58037    332.58037    67400.635    67400.635    1438.8457    1438.8457 
Loop time of 87.2228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.229 hours/ns, 11.465 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.925     | 86.925     | 86.925     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040551   | 0.040551   | 0.040551   |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.23787    | 0.23787    | 0.23787    |   0.0 |  0.27
Other   |            | 0.01909    |            |       |  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:      309004.0 ave      309004 max      309004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309004
Ave neighs/atom = 77.251000
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 = 332.955375008382, Press = 1.5318591623725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13088.754   -13088.754   -13260.669   -13260.669    332.58037    332.58037    67400.635    67400.635    1438.8457    1438.8457 
   19000   -13087.311   -13087.311   -13259.251   -13259.251     332.6295     332.6295    67684.248    67684.248   -1692.0966   -1692.0966 
Loop time of 88.0888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.469 hours/ns, 11.352 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.802     | 87.802     | 87.802     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040202   | 0.040202   | 0.040202   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.22733    | 0.22733    | 0.22733    |   0.0 |  0.26
Other   |            | 0.01934    |            |       |  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:      309430.0 ave      309430 max      309430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309430
Ave neighs/atom = 77.357500
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 = 332.81549827112, Press = -3.2782977826439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13087.311   -13087.311   -13259.251   -13259.251     332.6295     332.6295    67684.248    67684.248   -1692.0966   -1692.0966 
   20000   -13091.509   -13091.509   -13260.606   -13260.606    327.13073    327.13073    67472.901    67472.901    525.25804    525.25804 
Loop time of 86.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.104 hours/ns, 11.524 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    | 86.519     | 86.519     | 86.519     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040519   | 0.040519   | 0.040519   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.1759     | 0.1759     | 0.1759     |   0.0 |  0.20
Other   |            | 0.03935    |            |       |  0.05

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:      308812.0 ave      308812 max      308812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308812
Ave neighs/atom = 77.203000
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 = 332.832603485533, Press = 1.80249676944713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13091.509   -13091.509   -13260.606   -13260.606    327.13073    327.13073    67472.901    67472.901    525.25804    525.25804 
   21000   -13086.624   -13086.624    -13259.43    -13259.43    334.30476    334.30476    67527.165    67527.165    43.234484    43.234484 
Loop time of 78.8076 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.891 hours/ns, 12.689 timesteps/s
93.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.579     | 78.579     | 78.579     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042375   | 0.042375   | 0.042375   |   0.0 |  0.05
Output  | 8.38e-05   | 8.38e-05   | 8.38e-05   |   0.0 |  0.00
Modify  | 0.16725    | 0.16725    | 0.16725    |   0.0 |  0.21
Other   |            | 0.01914    |            |       |  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:      309216.0 ave      309216 max      309216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309216
Ave neighs/atom = 77.304000
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 = 332.711884644931, Press = -1.1798727114078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13086.624   -13086.624    -13259.43    -13259.43    334.30476    334.30476    67527.165    67527.165    43.234484    43.234484 
   22000    -13092.51    -13092.51    -13259.73    -13259.73    323.49857    323.49857    67541.063    67541.063   -257.34167   -257.34167 
Loop time of 79.5622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.101 hours/ns, 12.569 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.296     | 79.296     | 79.296     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079971   | 0.079971   | 0.079971   |   0.0 |  0.10
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.16684    | 0.16684    | 0.16684    |   0.0 |  0.21
Other   |            | 0.01934    |            |       |  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:      309094.0 ave      309094 max      309094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309094
Ave neighs/atom = 77.273500
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 = 332.681747103153, Press = 0.864319077686365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13092.51    -13092.51    -13259.73    -13259.73    323.49857    323.49857    67541.063    67541.063   -257.34167   -257.34167 
   23000   -13084.138   -13084.138   -13259.972   -13259.972    340.16275    340.16275    67457.798    67457.798    834.99569    834.99569 
Loop time of 78.4284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.102 ns/day, 21.786 hours/ns, 12.750 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.183     | 78.183     | 78.183     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039952   | 0.039952   | 0.039952   |   0.0 |  0.05
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.18604    | 0.18604    | 0.18604    |   0.0 |  0.24
Other   |            | 0.01893    |            |       |  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:      309098.0 ave      309098 max      309098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309098
Ave neighs/atom = 77.274500
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 = 332.615572789547, Press = -1.98500448141071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13084.138   -13084.138   -13259.972   -13259.972    340.16275    340.16275    67457.798    67457.798    834.99569    834.99569 
   24000   -13090.278   -13090.278     -13260.1     -13260.1    328.53262    328.53262    67695.357    67695.357   -1900.1598   -1900.1598 
Loop time of 78.8015 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.889 hours/ns, 12.690 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.554     | 78.554     | 78.554     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040607   | 0.040607   | 0.040607   |   0.0 |  0.05
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.18759    | 0.18759    | 0.18759    |   0.0 |  0.24
Other   |            | 0.01931    |            |       |  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:      309312.0 ave      309312 max      309312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309312
Ave neighs/atom = 77.328000
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 = 332.583913032616, Press = 1.71045872754392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13090.278   -13090.278     -13260.1     -13260.1    328.53262    328.53262    67695.357    67695.357   -1900.1598   -1900.1598 
   25000   -13087.738   -13087.738   -13259.422   -13259.422     332.1337     332.1337    67458.534    67458.534    808.82628    808.82628 
Loop time of 79.1552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.906     | 78.906     | 78.906     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04071    | 0.04071    | 0.04071    |   0.0 |  0.05
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.18858    | 0.18858    | 0.18858    |   0.0 |  0.24
Other   |            | 0.01954    |            |       |  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:      308676.0 ave      308676 max      308676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308676
Ave neighs/atom = 77.169000
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 = 332.671049860714, Press = -0.143119948215693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13087.738   -13087.738   -13259.422   -13259.422     332.1337     332.1337    67458.534    67458.534    808.82628    808.82628 
   26000   -13082.222   -13082.222   -13255.009   -13255.009    334.26911    334.26911    67616.482    67616.482   -600.67274   -600.67274 
Loop time of 79.4224 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.195     | 79.195     | 79.195     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040296   | 0.040296   | 0.040296   |   0.0 |  0.05
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.16814    | 0.16814    | 0.16814    |   0.0 |  0.21
Other   |            | 0.01915    |            |       |  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:      309282.0 ave      309282 max      309282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309282
Ave neighs/atom = 77.320500
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 = 332.722650201015, Press = 0.174016706755518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13082.222   -13082.222   -13255.009   -13255.009    334.26911    334.26911    67616.482    67616.482   -600.67274   -600.67274 
   27000    -13086.85    -13086.85   -13262.204   -13262.204    339.23416    339.23416    67467.576    67467.576    563.31368    563.31368 
Loop time of 76.1643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.157 hours/ns, 13.130 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.916     | 75.916     | 75.916     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040726   | 0.040726   | 0.040726   |   0.0 |  0.05
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.18836    | 0.18836    | 0.18836    |   0.0 |  0.25
Other   |            | 0.01918    |            |       |  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:      308732.0 ave      308732 max      308732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308732
Ave neighs/atom = 77.183000
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 = 332.853854878578, Press = 0.104765430136769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13086.85    -13086.85   -13262.204   -13262.204    339.23416    339.23416    67467.576    67467.576    563.31368    563.31368 
   28000   -13087.088   -13087.088   -13261.118   -13261.118    336.67268    336.67268    67625.167    67625.167   -1115.2478   -1115.2478 
Loop time of 78.6264 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.841 hours/ns, 12.718 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.394     | 78.394     | 78.394     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040149   | 0.040149   | 0.040149   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.17355    | 0.17355    | 0.17355    |   0.0 |  0.22
Other   |            | 0.01919    |            |       |  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:      309258.0 ave      309258 max      309258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309258
Ave neighs/atom = 77.314500
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 = 332.859724572443, Press = -0.622073627589105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13087.088   -13087.088   -13261.118   -13261.118    336.67268    336.67268    67625.167    67625.167   -1115.2478   -1115.2478 
   29000   -13085.078   -13085.078   -13258.876   -13258.876    336.22351    336.22351    67400.587    67400.587    1577.9804    1577.9804 
Loop time of 77.7512 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.111 ns/day, 21.598 hours/ns, 12.862 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.513     | 77.513     | 77.513     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040201   | 0.040201   | 0.040201   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.17822    | 0.17822    | 0.17822    |   0.0 |  0.23
Other   |            | 0.01944    |            |       |  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:      308810.0 ave      308810 max      308810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308810
Ave neighs/atom = 77.202500
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 = 332.96924327011, Press = 1.71205414612877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13085.078   -13085.078   -13258.876   -13258.876    336.22351    336.22351    67400.587    67400.587    1577.9804    1577.9804 
   30000   -13086.802   -13086.802   -13259.903   -13259.903    334.87733    334.87733     67588.52     67588.52   -637.39264   -637.39264 
Loop time of 77.3018 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.473 hours/ns, 12.936 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.071     | 77.071     | 77.071     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041208   | 0.041208   | 0.041208   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.17069    | 0.17069    | 0.17069    |   0.0 |  0.22
Other   |            | 0.01932    |            |       |  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:      309276.0 ave      309276 max      309276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309276
Ave neighs/atom = 77.319000
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 = 332.997598025429, Press = -1.09747964992497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13086.802   -13086.802   -13259.903   -13259.903    334.87733    334.87733     67588.52     67588.52   -637.39264   -637.39264 
   31000   -13086.383   -13086.383   -13258.185   -13258.185    332.36204    332.36204    67532.622    67532.622    38.021484    38.021484 
Loop time of 77.6828 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.579 hours/ns, 12.873 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    | 77.453     | 77.453     | 77.453     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042027   | 0.042027   | 0.042027   |   0.0 |  0.05
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.168      | 0.168      | 0.168      |   0.0 |  0.22
Other   |            | 0.01929    |            |       |  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:      309042.0 ave      309042 max      309042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309042
Ave neighs/atom = 77.260500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.037493560127, Press = 0.746275942377269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13086.383   -13086.383   -13258.185   -13258.185    332.36204    332.36204    67532.622    67532.622    38.021484    38.021484 
   32000   -13089.423   -13089.423   -13259.851   -13259.851    329.70393    329.70393    67518.679    67518.679    83.787003    83.787003 
Loop time of 72.6794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.189 ns/day, 20.189 hours/ns, 13.759 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.454     | 72.454     | 72.454     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040008   | 0.040008   | 0.040008   |   0.0 |  0.06
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.16639    | 0.16639    | 0.16639    |   0.0 |  0.23
Other   |            | 0.01914    |            |       |  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:      308864.0 ave      308864 max      308864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308864
Ave neighs/atom = 77.216000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.007082167771, Press = -0.567046345692972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13089.423   -13089.423   -13259.851   -13259.851    329.70393    329.70393    67518.679    67518.679    83.787003    83.787003 
   33000   -13086.518   -13086.518   -13256.219   -13256.219    328.29938    328.29938    67574.265    67574.265   -278.60577   -278.60577 
Loop time of 72.6256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.174 hours/ns, 13.769 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.401     | 72.401     | 72.401     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039864   | 0.039864   | 0.039864   |   0.0 |  0.05
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.23
Other   |            | 0.01899    |            |       |  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:      309100.0 ave      309100 max      309100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309100
Ave neighs/atom = 77.275000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.019752601308, Press = 1.58239081246399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13086.518   -13086.518   -13256.219   -13256.219    328.29938    328.29938    67574.265    67574.265   -278.60577   -278.60577 
   34000   -13090.273   -13090.273   -13261.371   -13261.371    330.99958    330.99958    67444.578    67444.578     820.5858     820.5858 
Loop time of 72.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.064 hours/ns, 13.845 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.005     | 72.005     | 72.005     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039873   | 0.039873   | 0.039873   |   0.0 |  0.06
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16572    | 0.16572    | 0.16572    |   0.0 |  0.23
Other   |            | 0.01909    |            |       |  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:      308878.0 ave      308878 max      308878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308878
Ave neighs/atom = 77.219500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.019801803156, Press = -1.21200990687016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13090.273   -13090.273   -13261.371   -13261.371    330.99958    330.99958    67444.578    67444.578     820.5858     820.5858 
   35000   -13084.425   -13084.425   -13257.853   -13257.853    335.50966    335.50966      67634.2      67634.2   -1032.6877   -1032.6877 
Loop time of 72.3958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.110 hours/ns, 13.813 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.17      | 72.17      | 72.17      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039734   | 0.039734   | 0.039734   |   0.0 |  0.05
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.16683    | 0.16683    | 0.16683    |   0.0 |  0.23
Other   |            | 0.01903    |            |       |  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:      309218.0 ave      309218 max      309218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309218
Ave neighs/atom = 77.304500
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 = 332.970893477073, Press = 0.783240693752658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13084.425   -13084.425   -13257.853   -13257.853    335.50966    335.50966      67634.2      67634.2   -1032.6877   -1032.6877 
   36000   -13087.998   -13087.998   -13259.984   -13259.984    332.71915    332.71915    67463.054    67463.054    736.30582    736.30582 
Loop time of 72.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.158 hours/ns, 13.780 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.341     | 72.341     | 72.341     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040391   | 0.040391   | 0.040391   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.1668     | 0.1668     | 0.1668     |   0.0 |  0.23
Other   |            | 0.01915    |            |       |  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:      308800.0 ave      308800 max      308800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308800
Ave neighs/atom = 77.200000
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67531.6382506026

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0