# 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 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
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 (45.254834 45.254834 45.254834)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_000
pair_coeff * * Ca
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6038.1292   -6038.1292        -6200        -6200       313.15       313.15      92681.9      92681.9    1865.4866    1865.4866 
    1000   -5876.3028   -5876.3028   -6039.8647   -6039.8647    316.42151    316.42151    95269.968    95269.968   -422.23268   -422.23268 
Loop time of 193.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.690 hours/ns, 5.174 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.82     | 192.82     | 192.82     |   0.0 | 99.76
Neigh   | 0.16788    | 0.16788    | 0.16788    |   0.0 |  0.09
Comm    | 0.042753   | 0.042753   | 0.042753   |   0.0 |  0.02
Output  | 7.03e-05   | 7.03e-05   | 7.03e-05   |   0.0 |  0.00
Modify  | 0.21606    | 0.21606    | 0.21606    |   0.0 |  0.11
Other   |            | 0.0384     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6321.00 ave        6321 max        6321 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:      539280.0 ave      539280 max      539280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539280
Ave neighs/atom = 134.82000
Neighbor list builds = 9
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -5876.3028   -5876.3028   -6039.8647   -6039.8647    316.42151    316.42151    95269.968    95269.968   -422.23268   -422.23268 
    2000   -5887.8034   -5887.8034   -6049.7566   -6049.7566    313.30942    313.30942    95033.412    95033.412     -58.1426     -58.1426 
Loop time of 185.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.573 hours/ns, 5.386 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.16     | 185.16     | 185.16     |   0.0 | 99.73
Neigh   | 0.18371    | 0.18371    | 0.18371    |   0.0 |  0.10
Comm    | 0.044118   | 0.044118   | 0.044118   |   0.0 |  0.02
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.26108    | 0.26108    | 0.26108    |   0.0 |  0.14
Other   |            | 0.01815    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6417.00 ave        6417 max        6417 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:      539538.0 ave      539538 max      539538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539538
Ave neighs/atom = 134.88450
Neighbor list builds = 9
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -5887.8034   -5887.8034   -6049.7566   -6049.7566    313.30942    313.30942    95033.412    95033.412     -58.1426     -58.1426 
    3000   -5874.2062   -5874.2062   -6041.3685   -6041.3685    323.38688    323.38688     95122.74     95122.74    13.663814    13.663814 
Loop time of 177.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.315 hours/ns, 5.633 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.08     | 177.08     | 177.08     |   0.0 | 99.75
Neigh   | 0.15226    | 0.15226    | 0.15226    |   0.0 |  0.09
Comm    | 0.062883   | 0.062883   | 0.062883   |   0.0 |  0.04
Output  | 6.19e-05   | 6.19e-05   | 6.19e-05   |   0.0 |  0.00
Modify  | 0.21716    | 0.21716    | 0.21716    |   0.0 |  0.12
Other   |            | 0.0183     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6377.00 ave        6377 max        6377 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:      539140.0 ave      539140 max      539140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539140
Ave neighs/atom = 134.78500
Neighbor list builds = 9
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -5874.2062   -5874.2062   -6041.3685   -6041.3685    323.38688    323.38688     95122.74     95122.74    13.663814    13.663814 
    4000   -5886.6397   -5886.6397   -6046.8423   -6046.8423    309.92292    309.92292     95073.54     95073.54   -81.584453   -81.584453 
Loop time of 164.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.784 hours/ns, 6.067 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    | 164.39     | 164.39     | 164.39     |   0.0 | 99.74
Neigh   | 0.16181    | 0.16181    | 0.16181    |   0.0 |  0.10
Comm    | 0.063084   | 0.063084   | 0.063084   |   0.0 |  0.04
Output  | 4.91e-05   | 4.91e-05   | 4.91e-05   |   0.0 |  0.00
Modify  | 0.1862     | 0.1862     | 0.1862     |   0.0 |  0.11
Other   |            | 0.01824    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6300.00 ave        6300 max        6300 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:      539608.0 ave      539608 max      539608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539608
Ave neighs/atom = 134.90200
Neighbor list builds = 9
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -5886.6397   -5886.6397   -6046.8423   -6046.8423    309.92292    309.92292     95073.54     95073.54   -81.584453   -81.584453 
    5000   -5877.4469   -5877.4469   -6040.8781   -6040.8781    316.16881    316.16881     95161.76     95161.76   -138.87571   -138.87571 
Loop time of 170.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.391 hours/ns, 5.861 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.15     | 170.15     | 170.15     |   0.0 | 99.73
Neigh   | 0.19259    | 0.19259    | 0.19259    |   0.0 |  0.11
Comm    | 0.04319    | 0.04319    | 0.04319    |   0.0 |  0.03
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.20014    | 0.20014    | 0.20014    |   0.0 |  0.12
Other   |            | 0.01837    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6331.00 ave        6331 max        6331 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:      538836.0 ave      538836 max      538836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538836
Ave neighs/atom = 134.70900
Neighbor list builds = 9
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 = 314.821231637244, Press = -244.517305993647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -5877.4469   -5877.4469   -6040.8781   -6040.8781    316.16881    316.16881     95161.76     95161.76   -138.87571   -138.87571 
    6000    -5884.205    -5884.205   -6043.4032   -6043.4032    307.97987    307.97987    94916.298    94916.298    532.54919    532.54919 
Loop time of 172.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.500 ns/day, 48.040 hours/ns, 5.782 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.43     | 172.43     | 172.43     |   0.0 | 99.70
Neigh   | 0.19088    | 0.19088    | 0.19088    |   0.0 |  0.11
Comm    | 0.063214   | 0.063214   | 0.063214   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.24343    | 0.24343    | 0.24343    |   0.0 |  0.14
Other   |            | 0.01833    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6378.00 ave        6378 max        6378 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:      539882.0 ave      539882 max      539882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539882
Ave neighs/atom = 134.97050
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.456151916949, Press = -5.98643367293109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -5884.205    -5884.205   -6043.4032   -6043.4032    307.97987    307.97987    94916.298    94916.298    532.54919    532.54919 
    7000   -5877.7877   -5877.7877   -6039.8058   -6039.8058    313.43504    313.43504    95291.095    95291.095   -525.58836   -525.58836 
Loop time of 172.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.869 hours/ns, 5.803 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.74     | 171.74     | 171.74     |   0.0 | 99.66
Neigh   | 0.22449    | 0.22449    | 0.22449    |   0.0 |  0.13
Comm    | 0.043121   | 0.043121   | 0.043121   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.2988     | 0.2988     | 0.2988     |   0.0 |  0.17
Other   |            | 0.01815    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6370.00 ave        6370 max        6370 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:      539706.0 ave      539706 max      539706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539706
Ave neighs/atom = 134.92650
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.162607995021, Press = 7.83258421774339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -5877.7877   -5877.7877   -6039.8058   -6039.8058    313.43504    313.43504    95291.095    95291.095   -525.58836   -525.58836 
    8000   -5882.9192   -5882.9192   -6043.7898   -6043.7898    311.21493    311.21493    95127.039    95127.039   -122.74715   -122.74715 
Loop time of 168.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.514 ns/day, 46.700 hours/ns, 5.948 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.66     | 167.66     | 167.66     |   0.0 | 99.73
Neigh   | 0.20536    | 0.20536    | 0.20536    |   0.0 |  0.12
Comm    | 0.04485    | 0.04485    | 0.04485    |   0.0 |  0.03
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.18761    | 0.18761    | 0.18761    |   0.0 |  0.11
Other   |            | 0.01874    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6319.00 ave        6319 max        6319 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:      538592.0 ave      538592 max      538592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538592
Ave neighs/atom = 134.64800
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.43336604479, Press = -14.3327226482855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -5882.9192   -5882.9192   -6043.7898   -6043.7898    311.21493    311.21493    95127.039    95127.039   -122.74715   -122.74715 
    9000   -5879.0747   -5879.0747   -6043.7512   -6043.7512    318.57791    318.57791     94980.31     94980.31    342.22181    342.22181 
Loop time of 169.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.043 hours/ns, 5.905 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.84     | 168.84     | 168.84     |   0.0 | 99.70
Neigh   | 0.22676    | 0.22676    | 0.22676    |   0.0 |  0.13
Comm    | 0.063821   | 0.063821   | 0.063821   |   0.0 |  0.04
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.18452    | 0.18452    | 0.18452    |   0.0 |  0.11
Other   |            | 0.03817    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6358.00 ave        6358 max        6358 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:      539572.0 ave      539572 max      539572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539572
Ave neighs/atom = 134.89300
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201331619363, Press = 0.300634131370891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -5879.0747   -5879.0747   -6043.7512   -6043.7512    318.57791    318.57791     94980.31     94980.31    342.22181    342.22181 
   10000    -5888.298    -5888.298   -6047.1127   -6047.1127     307.2379     307.2379    95087.105    95087.105   -142.13492   -142.13492 
Loop time of 169.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.212 hours/ns, 5.884 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.53     | 169.53     | 169.53     |   0.0 | 99.74
Neigh   | 0.19055    | 0.19055    | 0.19055    |   0.0 |  0.11
Comm    | 0.042716   | 0.042716   | 0.042716   |   0.0 |  0.03
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.18306    | 0.18306    | 0.18306    |   0.0 |  0.11
Other   |            | 0.01824    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6338.00 ave        6338 max        6338 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:      539380.0 ave      539380 max      539380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539380
Ave neighs/atom = 134.84500
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.042513253473, Press = -1.9948840895668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -5888.298    -5888.298   -6047.1127   -6047.1127     307.2379     307.2379    95087.105    95087.105   -142.13492   -142.13492 
   11000   -5877.4056   -5877.4056    -6039.985    -6039.985    314.52089    314.52089    95099.371    95099.371    44.562996    44.562996 
Loop time of 223.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.386 ns/day, 62.215 hours/ns, 4.465 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.43     | 223.43     | 223.43     |   0.0 | 99.76
Neigh   | 0.25642    | 0.25642    | 0.25642    |   0.0 |  0.11
Comm    | 0.043037   | 0.043037   | 0.043037   |   0.0 |  0.02
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.22292    | 0.22292    | 0.22292    |   0.0 |  0.10
Other   |            | 0.0181     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6296.00 ave        6296 max        6296 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:      538990.0 ave      538990 max      538990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538990
Ave neighs/atom = 134.74750
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966635642225, Press = -3.81860428784286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -5877.4056   -5877.4056    -6039.985    -6039.985    314.52089    314.52089    95099.371    95099.371    44.562996    44.562996 
   12000    -5882.073    -5882.073   -6042.7963   -6042.7963    310.93008    310.93008    95099.525    95099.525   -11.490685   -11.490685 
Loop time of 206.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.470 hours/ns, 4.833 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.36     | 206.36     | 206.36     |   0.0 | 99.75
Neigh   | 0.16139    | 0.16139    | 0.16139    |   0.0 |  0.08
Comm    | 0.082948   | 0.082948   | 0.082948   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26423    | 0.26423    | 0.26423    |   0.0 |  0.13
Other   |            | 0.01837    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6363.00 ave        6363 max        6363 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:      539548.0 ave      539548 max      539548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539548
Ave neighs/atom = 134.88700
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.1783148652, Press = -0.394484493087269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -5882.073    -5882.073   -6042.7963   -6042.7963    310.93008    310.93008    95099.525    95099.525   -11.490685   -11.490685 
   13000   -5880.4379   -5880.4379   -6046.2016   -6046.2016    320.68125    320.68125    95230.831    95230.831   -479.05004   -479.05004 
Loop time of 215.672 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.909 hours/ns, 4.637 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.17     | 215.17     | 215.17     |   0.0 | 99.76
Neigh   | 0.1462     | 0.1462     | 0.1462     |   0.0 |  0.07
Comm    | 0.065734   | 0.065734   | 0.065734   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.25696    | 0.25696    | 0.25696    |   0.0 |  0.12
Other   |            | 0.03835    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6408.00 ave        6408 max        6408 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:      539032.0 ave      539032 max      539032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539032
Ave neighs/atom = 134.75800
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.178108758171, Press = -2.40393502513426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -5880.4379   -5880.4379   -6046.2016   -6046.2016    320.68125    320.68125    95230.831    95230.831   -479.05004   -479.05004 
   14000   -5883.6064   -5883.6064   -6047.0593   -6047.0593    316.21077    316.21077    94881.167    94881.167    519.78466    519.78466 
Loop time of 208.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.044 hours/ns, 4.786 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.38     | 208.38     | 208.38     |   0.0 | 99.72
Neigh   | 0.1567     | 0.1567     | 0.1567     |   0.0 |  0.07
Comm    | 0.10075    | 0.10075    | 0.10075    |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.28744    | 0.28744    | 0.28744    |   0.0 |  0.14
Other   |            | 0.03815    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6296.00 ave        6296 max        6296 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:      539164.0 ave      539164 max      539164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539164
Ave neighs/atom = 134.79100
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.261675947769, Press = -2.8252588692858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -5883.6064   -5883.6064   -6047.0593   -6047.0593    316.21077    316.21077    94881.167    94881.167    519.78466    519.78466 
   15000   -5882.8555   -5882.8555   -6045.0858   -6045.0858    313.84548    313.84548    95168.109    95168.109   -275.55811   -275.55811 
Loop time of 214.451 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.570 hours/ns, 4.663 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.97     | 213.97     | 213.97     |   0.0 | 99.77
Neigh   | 0.18221    | 0.18221    | 0.18221    |   0.0 |  0.08
Comm    | 0.083113   | 0.083113   | 0.083113   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.20207    | 0.20207    | 0.20207    |   0.0 |  0.09
Other   |            | 0.0185     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6302.00 ave        6302 max        6302 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:      539276.0 ave      539276 max      539276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539276
Ave neighs/atom = 134.81900
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.057781441969, Press = 2.08999280419413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -5882.8555   -5882.8555   -6045.0858   -6045.0858    313.84548    313.84548    95168.109    95168.109   -275.55811   -275.55811 
   16000   -5880.0137   -5880.0137   -6043.7393   -6043.7393    316.73839    316.73839    95197.065    95197.065   -274.18835   -274.18835 
Loop time of 208.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.843 hours/ns, 4.802 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.64     | 207.64     | 207.64     |   0.0 | 99.72
Neigh   | 0.20403    | 0.20403    | 0.20403    |   0.0 |  0.10
Comm    | 0.062942   | 0.062942   | 0.062942   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.26788    | 0.26788    | 0.26788    |   0.0 |  0.13
Other   |            | 0.05817    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6331.00 ave        6331 max        6331 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:      539010.0 ave      539010 max      539010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539010
Ave neighs/atom = 134.75250
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.051048709315, Press = -2.31178802045395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -5880.0137   -5880.0137   -6043.7393   -6043.7393    316.73839    316.73839    95197.065    95197.065   -274.18835   -274.18835 
   17000   -5880.2869   -5880.2869   -6044.8235   -6044.8235    318.30738    318.30738    95103.266    95103.266   -31.774321   -31.774321 
Loop time of 207.636 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.677 hours/ns, 4.816 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.2      | 207.2      | 207.2      |   0.0 | 99.79
Neigh   | 0.17616    | 0.17616    | 0.17616    |   0.0 |  0.08
Comm    | 0.042666   | 0.042666   | 0.042666   |   0.0 |  0.02
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20138    | 0.20138    | 0.20138    |   0.0 |  0.10
Other   |            | 0.01801    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6277.00 ave        6277 max        6277 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:      539102.0 ave      539102 max      539102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539102
Ave neighs/atom = 134.77550
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.031477158783, Press = -1.22468075803868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -5880.2869   -5880.2869   -6044.8235   -6044.8235    318.30738    318.30738    95103.266    95103.266   -31.774321   -31.774321 
   18000    -5882.302    -5882.302   -6044.0559   -6044.0559    312.92386    312.92386    95043.261    95043.261    110.58949    110.58949 
Loop time of 199.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.362 hours/ns, 5.017 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.85     | 198.85     | 198.85     |   0.0 | 99.77
Neigh   | 0.16345    | 0.16345    | 0.16345    |   0.0 |  0.08
Comm    | 0.042516   | 0.042516   | 0.042516   |   0.0 |  0.02
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.22738    | 0.22738    | 0.22738    |   0.0 |  0.11
Other   |            | 0.01785    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6366.00 ave        6366 max        6366 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:      539082.0 ave      539082 max      539082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539082
Ave neighs/atom = 134.77050
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.086415214554, Press = -0.615558070496494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -5882.302    -5882.302   -6044.0559   -6044.0559    312.92386    312.92386    95043.261    95043.261    110.58949    110.58949 
   19000   -5877.6379   -5877.6379   -6043.5796   -6043.5796    321.02545    321.02545    95188.386    95188.386   -193.01067   -193.01067 
Loop time of 194.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.016 hours/ns, 5.143 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.92     | 193.92     | 193.92     |   0.0 | 99.72
Neigh   | 0.22744    | 0.22744    | 0.22744    |   0.0 |  0.12
Comm    | 0.1128     | 0.1128     | 0.1128     |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18135    | 0.18135    | 0.18135    |   0.0 |  0.09
Other   |            | 0.018      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6321.00 ave        6321 max        6321 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:      539426.0 ave      539426 max      539426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539426
Ave neighs/atom = 134.85650
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.133824610604, Press = -0.325699166300433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -5877.6379   -5877.6379   -6043.5796   -6043.5796    321.02545    321.02545    95188.386    95188.386   -193.01067   -193.01067 
   20000   -5882.6123   -5882.6123   -6043.7937   -6043.7937    311.81618    311.81618    95131.047    95131.047   -166.41452   -166.41452 
Loop time of 197.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.880 hours/ns, 5.062 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.05     | 197.05     | 197.05     |   0.0 | 99.74
Neigh   | 0.23129    | 0.23129    | 0.23129    |   0.0 |  0.12
Comm    | 0.064021   | 0.064021   | 0.064021   |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.20104    | 0.20104    | 0.20104    |   0.0 |  0.10
Other   |            | 0.01775    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6281.00 ave        6281 max        6281 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:      539052.0 ave      539052 max      539052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539052
Ave neighs/atom = 134.76300
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.1650692493, Press = -1.64680371503984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -5882.6123   -5882.6123   -6043.7937   -6043.7937    311.81618    311.81618    95131.047    95131.047   -166.41452   -166.41452 
   21000   -5877.4441   -5877.4441   -6039.9138   -6039.9138    314.30872    314.30872    95062.491    95062.491    214.84507    214.84507 
Loop time of 197.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.959 hours/ns, 5.054 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.25     | 197.25     | 197.25     |   0.0 | 99.70
Neigh   | 0.29443    | 0.29443    | 0.29443    |   0.0 |  0.15
Comm    | 0.062864   | 0.062864   | 0.062864   |   0.0 |  0.03
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.22804    | 0.22804    | 0.22804    |   0.0 |  0.12
Other   |            | 0.01801    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6292.00 ave        6292 max        6292 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:      539264.0 ave      539264 max      539264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539264
Ave neighs/atom = 134.81600
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.104591409737, Press = -0.885717957835222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -5877.4441   -5877.4441   -6039.9138   -6039.9138    314.30872    314.30872    95062.491    95062.491    214.84507    214.84507 
   22000    -5880.985    -5880.985   -6042.7722   -6042.7722    312.98827    312.98827    95178.134    95178.134   -208.16072   -208.16072 
Loop time of 193.997 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.888 hours/ns, 5.155 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.47     | 193.47     | 193.47     |   0.0 | 99.73
Neigh   | 0.20163    | 0.20163    | 0.20163    |   0.0 |  0.10
Comm    | 0.043221   | 0.043221   | 0.043221   |   0.0 |  0.02
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.26075    | 0.26075    | 0.26075    |   0.0 |  0.13
Other   |            | 0.01833    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6364.00 ave        6364 max        6364 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:      539634.0 ave      539634 max      539634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539634
Ave neighs/atom = 134.90850
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.118343766214, Press = 0.251086784395598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -5880.985    -5880.985   -6042.7722   -6042.7722    312.98827    312.98827    95178.134    95178.134   -208.16072   -208.16072 
   23000   -5878.7645   -5878.7645   -6045.2823   -6045.2823    322.14003    322.14003    95162.082    95162.082   -214.25825   -214.25825 
Loop time of 195.988 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.441 hours/ns, 5.102 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.49     | 195.49     | 195.49     |   0.0 | 99.75
Neigh   | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.08
Comm    | 0.063304   | 0.063304   | 0.063304   |   0.0 |  0.03
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.26364    | 0.26364    | 0.26364    |   0.0 |  0.13
Other   |            | 0.0182     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6351.00 ave        6351 max        6351 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:      539108.0 ave      539108 max      539108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539108
Ave neighs/atom = 134.77700
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16238235563, Press = -1.83148561859228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -5878.7645   -5878.7645   -6045.2823   -6045.2823    322.14003    322.14003    95162.082    95162.082   -214.25825   -214.25825 
   24000   -5882.7977   -5882.7977   -6044.5068   -6044.5068    312.83723    312.83723    94895.054    94895.054    490.59621    490.59621 
Loop time of 199.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.478 hours/ns, 5.007 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.16     | 199.16     | 199.16     |   0.0 | 99.72
Neigh   | 0.20186    | 0.20186    | 0.20186    |   0.0 |  0.10
Comm    | 0.067471   | 0.067471   | 0.067471   |   0.0 |  0.03
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.27399    | 0.27399    | 0.27399    |   0.0 |  0.14
Other   |            | 0.01828    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6316.00 ave        6316 max        6316 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:      539576.0 ave      539576 max      539576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539576
Ave neighs/atom = 134.89400
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
95097.4415155598

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0