# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 4.045259781181812*${_u_distance}
variable latticeconst_converted equal 4.045259781181812*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04525978118181
Lattice spacing in x,y,z = 4.04526 4.04526 4.04526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4526 40.4526 40.4526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000490904 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005
pair_coeff    * * Al
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 66197.1435825372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*1*${_u_distance})
variable      V0_metal equal 66197.1435825372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66197.1435825372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66197.1435825372 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13511.772   -13511.772   -13642.628   -13642.628       253.15       253.15    66197.144    66197.144    2111.4228    2111.4228 
    1000   -13374.074   -13374.074   -13510.284   -13510.284    263.50655    263.50655    67427.602    67427.602    -328.2958    -328.2958 
Loop time of 45.6613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.892 ns/day, 12.684 hours/ns, 21.900 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.7       | 44.7       | 44.7       |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13226    | 0.13226    | 0.13226    |   0.0 |  0.29
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.73706    | 0.73706    | 0.73706    |   0.0 |  1.61
Other   |            | 0.09157    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13374.074   -13374.074   -13510.284   -13510.284    263.50655    263.50655    67427.602    67427.602    -328.2958    -328.2958 
    2000   -13384.321   -13384.321   -13510.048   -13510.048      243.229      243.229    67324.392    67324.392    887.58837    887.58837 
Loop time of 46.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.873 ns/day, 12.811 hours/ns, 21.684 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.508     | 45.508     | 45.508     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14313    | 0.14313    | 0.14313    |   0.0 |  0.31
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39513    | 0.39513    | 0.39513    |   0.0 |  0.86
Other   |            | 0.0713     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579898 ave 579898 max 579898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579898
Ave neighs/atom = 144.975
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13384.321   -13384.321   -13510.048   -13510.048      243.229      243.229    67324.392    67324.392    887.58837    887.58837 
    3000   -13382.387   -13382.387    -13512.13    -13512.13     250.9967     250.9967    67440.582    67440.582   -717.19543   -717.19543 
Loop time of 47.4866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.819 ns/day, 13.191 hours/ns, 21.059 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.797     | 46.797     | 46.797     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053233   | 0.053233   | 0.053233   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.5946     | 0.5946     | 0.5946     |   0.0 |  1.25
Other   |            | 0.0415     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582200 ave 582200 max 582200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582200
Ave neighs/atom = 145.55
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13382.387   -13382.387    -13512.13    -13512.13     250.9967     250.9967    67440.582    67440.582   -717.19543   -717.19543 
    4000    -13380.27    -13380.27   -13510.151   -13510.151    251.26439    251.26439    67367.641    67367.641    402.81587    402.81587 
Loop time of 50.6974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.704 ns/day, 14.083 hours/ns, 19.725 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.955     | 49.955     | 49.955     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10393    | 0.10393    | 0.10393    |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.58668    | 0.58668    | 0.58668    |   0.0 |  1.16
Other   |            | 0.05166    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580100 ave 580100 max 580100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580100
Ave neighs/atom = 145.025
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13380.27    -13380.27   -13510.151   -13510.151    251.26439    251.26439    67367.641    67367.641    402.81587    402.81587 
    5000    -13383.77    -13383.77   -13509.154   -13509.154    242.56401    242.56401    67326.638    67326.638    885.15032    885.15032 
Loop time of 47.5522 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.817 ns/day, 13.209 hours/ns, 21.030 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.929     | 46.929     | 46.929     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13332    | 0.13332    | 0.13332    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43805    | 0.43805    | 0.43805    |   0.0 |  0.92
Other   |            | 0.05146    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580808 ave 580808 max 580808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580808
Ave neighs/atom = 145.202
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 = 253.569186785564, Press = 171.245617708678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13383.77    -13383.77   -13509.154   -13509.154    242.56401    242.56401    67326.638    67326.638    885.15032    885.15032 
    6000    -13378.94    -13378.94   -13509.768   -13509.768    253.09623    253.09623    67448.474    67448.474   -581.68556   -581.68556 
Loop time of 47.7927 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.276 hours/ns, 20.924 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.916     | 46.916     | 46.916     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14308    | 0.14308    | 0.14308    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.66169    | 0.66169    | 0.66169    |   0.0 |  1.38
Other   |            | 0.07143    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581594 ave 581594 max 581594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581594
Ave neighs/atom = 145.399
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 = 252.806509328186, Press = 6.3501908164999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13378.94    -13378.94   -13509.768   -13509.768    253.09623    253.09623    67448.474    67448.474   -581.68556   -581.68556 
    7000   -13384.042   -13384.042    -13515.59    -13515.59    254.48756    254.48756    67364.418    67364.418    79.700175    79.700175 
Loop time of 46.7009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.972 hours/ns, 21.413 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.873     | 45.873     | 45.873     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21325    | 0.21325    | 0.21325    |   0.0 |  0.46
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.56292    | 0.56292    | 0.56292    |   0.0 |  1.21
Other   |            | 0.0516     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580234 ave 580234 max 580234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580234
Ave neighs/atom = 145.059
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 = 252.995780813284, Press = 9.02318468772406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13384.042   -13384.042    -13515.59    -13515.59    254.48756    254.48756    67364.418    67364.418    79.700175    79.700175 
    8000   -13381.021   -13381.021    -13512.69    -13512.69    254.72394    254.72394    67405.086    67405.086   -167.48536   -167.48536 
Loop time of 48.0164 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.799 ns/day, 13.338 hours/ns, 20.826 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.021     | 47.021     | 47.021     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11287    | 0.11287    | 0.11287    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.78045    | 0.78045    | 0.78045    |   0.0 |  1.63
Other   |            | 0.1017     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580848 ave 580848 max 580848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580848
Ave neighs/atom = 145.212
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 = 253.040888450037, Press = -5.02270140808205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13381.021   -13381.021    -13512.69    -13512.69    254.72394    254.72394    67405.086    67405.086   -167.48536   -167.48536 
    9000   -13383.191   -13383.191   -13512.883   -13512.883    250.89879    250.89879    67339.424    67339.424    506.21034    506.21034 
Loop time of 44.3958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.332 hours/ns, 22.525 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.74      | 43.74      | 43.74      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083128   | 0.083128   | 0.083128   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5414     | 0.5414     | 0.5414     |   0.0 |  1.22
Other   |            | 0.03083    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580938 ave 580938 max 580938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580938
Ave neighs/atom = 145.234
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 = 252.737576787959, Press = 11.1848542107768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13383.191   -13383.191   -13512.883   -13512.883    250.89879    250.89879    67339.424    67339.424    506.21034    506.21034 
   10000   -13384.783   -13384.783   -13515.193   -13515.193    252.28789    252.28789    67375.873    67375.873   -117.62466   -117.62466 
Loop time of 45.5709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.659 hours/ns, 21.944 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.774     | 44.774     | 44.774     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20109    | 0.20109    | 0.20109    |   0.0 |  0.44
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.5127     | 0.5127     | 0.5127     |   0.0 |  1.13
Other   |            | 0.0826     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581110 ave 581110 max 581110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581110
Ave neighs/atom = 145.278
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 = 252.917963590624, Press = -5.8462430014893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13384.783   -13384.783   -13515.193   -13515.193    252.28789    252.28789    67375.873    67375.873   -117.62466   -117.62466 
   11000   -13380.699   -13380.699   -13513.944   -13513.944    257.77152    257.77152    67397.107    67397.107   -185.09867   -185.09867 
Loop time of 45.3711 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.603 hours/ns, 22.040 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.745     | 44.745     | 44.745     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.401      | 0.401      | 0.401      |   0.0 |  0.88
Other   |            | 0.07141    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580300 ave 580300 max 580300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580300
Ave neighs/atom = 145.075
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 = 252.794566575721, Press = 6.38463758923236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13380.699   -13380.699   -13513.944   -13513.944    257.77152    257.77152    67397.107    67397.107   -185.09867   -185.09867 
   12000   -13381.774   -13381.774   -13512.035   -13512.035    251.99711    251.99711    67368.956    67368.956    282.40316    282.40316 
Loop time of 44.8001 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.929 ns/day, 12.444 hours/ns, 22.321 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.731     | 43.731     | 43.731     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24347    | 0.24347    | 0.24347    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.7734     | 0.7734     | 0.7734     |   0.0 |  1.73
Other   |            | 0.05229    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580534 ave 580534 max 580534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580534
Ave neighs/atom = 145.133
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 = 252.84421329003, Press = -0.727454018648862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13381.774   -13381.774   -13512.035   -13512.035    251.99711    251.99711    67368.956    67368.956    282.40316    282.40316 
   13000   -13381.548   -13381.548   -13512.131   -13512.131    252.62211    252.62211    67406.886    67406.886   -234.11762   -234.11762 
Loop time of 42.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.378 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.946     | 41.946     | 41.946     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19359    | 0.19359    | 0.19359    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47311    | 0.47311    | 0.47311    |   0.0 |  1.11
Other   |            | 0.1617     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581390 ave 581390 max 581390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581390
Ave neighs/atom = 145.347
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 = 252.952073902128, Press = 2.18738599113174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13381.548   -13381.548   -13512.131   -13512.131    252.62211    252.62211    67406.886    67406.886   -234.11762   -234.11762 
   14000   -13383.739   -13383.739   -13514.655   -13514.655     253.2655     253.2655    67315.799    67315.799       679.72       679.72 
Loop time of 41.6936 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.582 hours/ns, 23.985 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.003     | 41.003     | 41.003     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13349    | 0.13349    | 0.13349    |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45558    | 0.45558    | 0.45558    |   0.0 |  1.09
Other   |            | 0.1018     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580442 ave 580442 max 580442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580442
Ave neighs/atom = 145.111
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 = 252.831610222128, Press = 0.331624388768721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13383.739   -13383.739   -13514.655   -13514.655     253.2655     253.2655    67315.799    67315.799       679.72       679.72 
   15000   -13383.053   -13383.053    -13511.98    -13511.98    249.41873    249.41873    67492.485    67492.485   -1362.5372   -1362.5372 
Loop time of 41.5084 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.082 ns/day, 11.530 hours/ns, 24.092 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.781     | 40.781     | 40.781     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16209    | 0.16209    | 0.16209    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52314    | 0.52314    | 0.52314    |   0.0 |  1.26
Other   |            | 0.04175    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581438 ave 581438 max 581438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581438
Ave neighs/atom = 145.359
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 = 252.804831509673, Press = 0.339800687799437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13383.053   -13383.053    -13511.98    -13511.98    249.41873    249.41873    67492.485    67492.485   -1362.5372   -1362.5372 
   16000    -13379.47    -13379.47   -13510.907   -13510.907    254.27407    254.27407    67295.908    67295.908    1314.5871    1314.5871 
Loop time of 43.9569 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.169     | 43.169     | 43.169     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18366    | 0.18366    | 0.18366    |   0.0 |  0.42
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.54281    | 0.54281    | 0.54281    |   0.0 |  1.23
Other   |            | 0.06162    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579280 ave 579280 max 579280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579280
Ave neighs/atom = 144.82
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 = 252.701681185478, Press = 2.03536471441182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13379.47    -13379.47   -13510.907   -13510.907    254.27407    254.27407    67295.908    67295.908    1314.5871    1314.5871 
   17000   -13383.151   -13383.151    -13511.02    -13511.02    247.37119    247.37119    67404.457    67404.457   -76.601006   -76.601006 
Loop time of 44.6446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.935 ns/day, 12.401 hours/ns, 22.399 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.997     | 43.997     | 43.997     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20356    | 0.20356    | 0.20356    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40258    | 0.40258    | 0.40258    |   0.0 |  0.90
Other   |            | 0.04161    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582212 ave 582212 max 582212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582212
Ave neighs/atom = 145.553
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 = 252.737013339371, Press = 0.287576751614298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13383.151   -13383.151    -13511.02    -13511.02    247.37119    247.37119    67404.457    67404.457   -76.601006   -76.601006 
   18000   -13377.176   -13377.176   -13509.602   -13509.602    256.18564    256.18564    67379.616    67379.616    386.97866    386.97866 
Loop time of 43.3333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.449     | 42.449     | 42.449     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23397    | 0.23397    | 0.23397    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.62822    | 0.62822    | 0.62822    |   0.0 |  1.45
Other   |            | 0.02166    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580868 ave 580868 max 580868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580868
Ave neighs/atom = 145.217
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 = 252.88390671158, Press = 1.22809838487029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13377.176   -13377.176   -13509.602   -13509.602    256.18564    256.18564    67379.616    67379.616    386.97866    386.97866 
   19000   -13381.349   -13381.349   -13512.198   -13512.198    253.13655    253.13655    67440.524    67440.524   -550.47819   -550.47819 
Loop time of 39.4402 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.191 ns/day, 10.956 hours/ns, 25.355 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.845     | 38.845     | 38.845     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12325    | 0.12325    | 0.12325    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41064    | 0.41064    | 0.41064    |   0.0 |  1.04
Other   |            | 0.06154    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581258 ave 581258 max 581258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581258
Ave neighs/atom = 145.315
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 = 252.899076026579, Press = 1.90008066299764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13381.349   -13381.349   -13512.198   -13512.198    253.13655    253.13655    67440.524    67440.524   -550.47819   -550.47819 
   20000   -13383.533   -13383.533   -13512.656   -13512.656    249.79721    249.79721    67387.542    67387.542    29.381507    29.381507 
Loop time of 41.1141 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.101 ns/day, 11.421 hours/ns, 24.323 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.516     | 40.516     | 40.516     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16343    | 0.16343    | 0.16343    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35328    | 0.35328    | 0.35328    |   0.0 |  0.86
Other   |            | 0.08172    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580692 ave 580692 max 580692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580692
Ave neighs/atom = 145.173
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 = 252.861411945695, Press = -0.970796257912363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13383.533   -13383.533   -13512.656   -13512.656    249.79721    249.79721    67387.542    67387.542    29.381507    29.381507 
   21000   -13383.244   -13383.244   -13513.542   -13513.542    252.07146    252.07146    67402.583    67402.583   -229.72307   -229.72307 
Loop time of 40.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.150 hours/ns, 24.913 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.372     | 39.372     | 39.372     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.59303    | 0.59303    | 0.59303    |   0.0 |  1.48
Other   |            | 0.02151    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581526 ave 581526 max 581526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581526
Ave neighs/atom = 145.381
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 = 252.880720348053, Press = 2.73314186622583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13383.244   -13383.244   -13513.542   -13513.542    252.07146    252.07146    67402.583    67402.583   -229.72307   -229.72307 
   22000   -13381.449   -13381.449   -13512.481   -13512.481    253.48885    253.48885    67336.889    67336.889    720.78531    720.78531 
Loop time of 36.1596 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.389 ns/day, 10.044 hours/ns, 27.655 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.503     | 35.503     | 35.503     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17355    | 0.17355    | 0.17355    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4215     | 0.4215     | 0.4215     |   0.0 |  1.17
Other   |            | 0.06165    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580888 ave 580888 max 580888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580888
Ave neighs/atom = 145.222
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 = 252.898211048484, Press = -2.64389024279521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13381.449   -13381.449   -13512.481   -13512.481    253.48885    253.48885    67336.889    67336.889    720.78531    720.78531 
   23000   -13382.715   -13382.715     -13513.4     -13513.4    252.81861    252.81861    67408.889    67408.889   -331.02279   -331.02279 
Loop time of 33.5987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.572 ns/day, 9.333 hours/ns, 29.763 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.79      | 32.79      | 32.79      |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.61363    | 0.61363    | 0.61363    |   0.0 |  1.83
Other   |            | 0.04163    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581730 ave 581730 max 581730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581730
Ave neighs/atom = 145.433
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 = 252.914879903565, Press = 2.46929037817479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13382.715   -13382.715     -13513.4     -13513.4    252.81861    252.81861    67408.889    67408.889   -331.02279   -331.02279 
   24000   -13383.536   -13383.536     -13514.3     -13514.3    252.97326    252.97326    67358.044    67358.044    220.96655    220.96655 
Loop time of 34.6409 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.494 ns/day, 9.622 hours/ns, 28.868 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.946     | 33.946     | 33.946     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13031    | 0.13031    | 0.13031    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50261    | 0.50261    | 0.50261    |   0.0 |  1.45
Other   |            | 0.06169    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580460 ave 580460 max 580460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580460
Ave neighs/atom = 145.115
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 = 252.9800790727, Press = 0.309521539607547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13383.536   -13383.536     -13514.3     -13514.3    252.97326    252.97326    67358.044    67358.044    220.96655    220.96655 
   25000    -13383.07    -13383.07   -13514.034   -13514.034    253.35971    253.35971    67448.443    67448.443   -851.57907   -851.57907 
Loop time of 33.6379 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.344 hours/ns, 29.728 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.051     | 33.051     | 33.051     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093606   | 0.093606   | 0.093606   |   0.0 |  0.28
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4723     | 0.4723     | 0.4723     |   0.0 |  1.40
Other   |            | 0.02146    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580598 ave 580598 max 580598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580598
Ave neighs/atom = 145.149
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 = 253.056060462866, Press = 0.888799536962735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13383.07    -13383.07   -13514.034   -13514.034    253.35971    253.35971    67448.443    67448.443   -851.57907   -851.57907 
   26000   -13375.366   -13375.366   -13513.723   -13513.723    267.66165    267.66165    67374.919    67374.919    183.58835    183.58835 
Loop time of 32.6995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.083 hours/ns, 30.582 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.131     | 32.131     | 32.131     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35295    | 0.35295    | 0.35295    |   0.0 |  1.08
Other   |            | 0.06166    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580210 ave 580210 max 580210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580210
Ave neighs/atom = 145.053
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 = 253.121130020314, Press = 0.245493951497325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13375.366   -13375.366   -13513.723   -13513.723    267.66165    267.66165    67374.919    67374.919    183.58835    183.58835 
   27000   -13383.382   -13383.382   -13512.773   -13512.773    250.31584    250.31584    67491.114    67491.114   -1276.1466   -1276.1466 
Loop time of 30.1177 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.869 ns/day, 8.366 hours/ns, 33.203 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.665     | 29.665     | 29.665     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092874   | 0.092874   | 0.092874   |   0.0 |  0.31
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.33876    | 0.33876    | 0.33876    |   0.0 |  1.12
Other   |            | 0.0214     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  581004 ave 581004 max 581004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581004
Ave neighs/atom = 145.251
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 = 253.141005472893, Press = 0.276647252725962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13383.382   -13383.382   -13512.773   -13512.773    250.31584    250.31584    67491.114    67491.114   -1276.1466   -1276.1466 
   28000   -13383.206   -13383.206   -13514.039   -13514.039    253.10457    253.10457    67251.702    67251.702    1627.2098    1627.2098 
Loop time of 30.1087 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.870 ns/day, 8.364 hours/ns, 33.213 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.666     | 29.666     | 29.666     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10814    | 0.10814    | 0.10814    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29341    | 0.29341    | 0.29341    |   0.0 |  0.97
Other   |            | 0.04157    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580110 ave 580110 max 580110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580110
Ave neighs/atom = 145.028
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 = 253.122874297808, Press = 1.45103201345052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13383.206   -13383.206   -13514.039   -13514.039    253.10457    253.10457    67251.702    67251.702    1627.2098    1627.2098 
   29000   -13378.897   -13378.897   -13511.502   -13511.502    256.53371    256.53371    67492.672    67492.672   -1134.6478   -1134.6478 
Loop time of 30.7047 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.814 ns/day, 8.529 hours/ns, 32.568 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.236     | 30.236     | 30.236     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29338    | 0.29338    | 0.29338    |   0.0 |  0.96
Other   |            | 0.02148    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  582280 ave 582280 max 582280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582280
Ave neighs/atom = 145.57
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67388.5028715071

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0